diff options
| author | Christoph Helma <helma@in-silico.ch> | 2017-02-14 12:16:29 +0100 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2017-02-14 12:16:29 +0100 |
| commit | 03ee143bbcdc6f97533ae9f4d3b47711fdae625b (patch) | |
| tree | 45b5a10a7ccc57943b344a033896e31da1d51d4f | |
| parent | 04baa2d6ddab1963759f99c87cf8f87cbd435831 (diff) | |
rf models, similarity 0.1
40 files changed, 2148 insertions, 5786 deletions
@@ -1,6 +1,6 @@ # Variables -datasets = data/median-correlation.csv data/test_log10.csv data/training_log10.csv data/mazzatorta_log10.csv data/swiss_log10.csv data/test.json data/training.json data/mazzatorta.json data/swiss.json +datasets = data/median-correlation.csv data/test_log10.csv data/training_log10.csv data/mazzatorta_log10.csv data/swiss_log10.csv crossvalidations = data/training_log10-cv-0.csv data/training_log10-cv-1.csv data/training_log10-cv-2.csv validations = data/training-test-predictions.csv $(crossvalidations) data/misclassifications.csv figures = figures/functional-groups.pdf figures/test-prediction.pdf figures/test-correlation.pdf figures/crossvalidation.pdf figures/dataset-variability.pdf @@ -21,7 +21,7 @@ loael.docx: loael.md figures/functional-groups.pdf: data/functional-groups-reduced4R.csv scripts/functional-groups.R -figures/dataset-variability.pdf: data/mazzatorta.csv data/swiss.csv +figures/dataset-variability.pdf: data/mazzatorta_log10.csv data/swiss_log10.csv scripts/dataset-variability.R figures/crossvalidation.pdf: $(crossvalidations) @@ -39,10 +39,10 @@ data/misclassifications.csv: data/training-test-predictions.csv scripts/misclassifications.rb data/training-test-predictions.csv: data/training-test-predictions.id - scripts/test-validation-results.rb > data/training-test-predictions.csv + scripts/test-validation-results.rb data/training-test-predictions.id: data/test_log10.csv data/training_log10.csv - scripts/test-validation.rb > data/training-test-predictions.id + scripts/test-validation.rb data/training_log10-cv-0.csv: data/training_log10.csv scripts/crossvalidation.rb training_log10.csv 0 @@ -60,36 +60,39 @@ data/functional-groups-reduced4R.csv: data/functional-groups-reduced.csv # Medians for dataset correlation data/median-correlation.csv: data/mazzatorta_log10.csv data/swiss_log10.csv - scripts/create-median-correlation.rb > data/median-correlation.csv + scripts/create-median-correlation.rb # Test set data/test_log10.csv: data/mazzatorta_log10.csv data/swiss_log10.csv - scripts/create-test.rb > data/test_log10.csv + scripts/create-test.rb -data/test.json: data/mazzatorta.json - cp data/mazzatorta.json data/test.json +#data/test.json: data/mazzatorta.json + #cp data/mazzatorta.json data/test.json # Combined training set data/training_log10.csv: data/mazzatorta_log10.csv data/swiss_log10.csv - scripts/create-training.rb > data/training_log10.csv + scripts/create-training.rb -data/training.json: data/mazzatorta.json - cp data/mazzatorta.json data/training.json +#data/training.json: data/mazzatorta.json + #cp data/mazzatorta.json data/training.json # -log10 transformations data/mazzatorta_log10.csv: data/mazzatorta.csv ../lazar/scripts/mmol2-log10.rb data/mazzatorta.csv + sed -i 's/-log10(LOAEL)/LOAEL/' data/mazzatorta_log10.csv # R cannot parse -log10(LOAEL) header data/swiss_log10.csv: data/swiss.csv ../lazar/scripts/mmol2-log10.rb data/swiss.csv + sed -i 's/-log10(LOAEL)/LOAEL/' data/swiss_log10.csv # R cannot parse -log10(LOAEL) header # Datasets with unique smiles data/mazzatorta.csv: data/LOAEL_mg_corrected_smiles_mmol.csv - scripts/mazzatorta-unique-smiles.rb data/LOAEL_mg_corrected_smiles_mmol.csv > data/mazzatorta.csv + scripts/mazzatorta-unique-smiles.rb data/LOAEL_mg_corrected_smiles_mmol.csv data/swiss.csv: data/NOAEL-LOAEL_SMILES_rat_chron.csv - scripts/noael_loael2mmol.rb data/NOAEL-LOAEL_SMILES_rat_chron.csv > data/swiss.csv + scripts/noael_loael2mmol.rb data/NOAEL-LOAEL_SMILES_rat_chron.csv clean: rm figures/*pdf cd data && rm `ls -I "*LOAEL*" -I "*functional*" -I "*SMARTS*"` + mongo development --eval "db.dropDatabase()" diff --git a/data/common.csv b/data/common.csv deleted file mode 100644 index 67efef6..0000000 --- a/data/common.csv +++ /dev/null @@ -1,59 +0,0 @@ -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,"mazzatorta and swiss" -c1ccc(cc1)Nc1ccccc1,0.14773,"mazzatorta and swiss" -c1scc(n1)c1nc2c([nH]1)cccc2,0.19876,"mazzatorta and swiss" -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,"mazzatorta and swiss" -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,"mazzatorta and swiss" -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,"mazzatorta and swiss" -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.28052,"mazzatorta and swiss" -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,"mazzatorta and swiss" -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547,"mazzatorta and swiss" -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.050475,"mazzatorta and swiss" -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852,"mazzatorta and swiss" -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,"mazzatorta and swiss" -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.26909,"mazzatorta and swiss" -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713,"mazzatorta and swiss" -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,"mazzatorta and swiss" -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005604,"mazzatorta and swiss" -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0028524,"mazzatorta and swiss" -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028524,"mazzatorta and swiss" -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,"mazzatorta and swiss" -CCSCSP(=S)(OCC)OCC,0.00061449,"mazzatorta and swiss" -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.057068,"mazzatorta and swiss" -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,"mazzatorta and swiss" -ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016161,"mazzatorta and swiss" -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.063892,"mazzatorta and swiss" -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.33268,"mazzatorta and swiss" -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022599,"mazzatorta and swiss" -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051619,"mazzatorta and swiss" -CN(C(=S)SSC(=S)N(C)C)C,0.04991,"mazzatorta and swiss" -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,"mazzatorta and swiss" -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,"mazzatorta and swiss" -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.051897,"mazzatorta and swiss" -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030124,"mazzatorta and swiss" -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,"mazzatorta and swiss" -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,"mazzatorta and swiss" -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,"mazzatorta and swiss" -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09346,"mazzatorta and swiss" -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,"mazzatorta and swiss" -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,"mazzatorta and swiss" -COP(=O)(NC(=O)C)SC,0.013649,"mazzatorta and swiss" -COP(=O)(OC=C(Cl)Cl)OC,0.010408,"mazzatorta and swiss" -COP(=O)(SC)N,0.0020549,"mazzatorta and swiss" -CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025869,"mazzatorta and swiss" -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248,"mazzatorta and swiss" -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.0049485,"mazzatorta and swiss" -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12011,"mazzatorta and swiss" -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18016,"mazzatorta and swiss" -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,"mazzatorta and swiss" -Oc1ccccc1c1ccccc1,5.8752,"mazzatorta and swiss" -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,"mazzatorta and swiss" -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,"mazzatorta and swiss" -O=Cc1ccco1,0.62445,"mazzatorta and swiss" -OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,"mazzatorta and swiss" -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.38809,"mazzatorta and swiss" -O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22991,"mazzatorta and swiss" -OC(=O)CNCP(=O)(O)O,1.7744,"mazzatorta and swiss" -OC(=O)COc1ccc(cc1Cl)Cl,0.022621,"mazzatorta and swiss" -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,"mazzatorta and swiss" -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,"mazzatorta and swiss" -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0071266,"mazzatorta and swiss" diff --git a/data/mazzatorta.csv~ b/data/mazzatorta.csv~ deleted file mode 100644 index 6c4908d..0000000 --- a/data/mazzatorta.csv~ +++ /dev/null @@ -1,568 +0,0 @@ -SMILES,LOAEL,Dataset -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/data/mazzatorta.json b/data/mazzatorta.json deleted file mode 100644 index 10b52ac..0000000 --- a/data/mazzatorta.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "species": "Rat", - "endpoint": "Lowest observed adverse effect level (LOAEL)", - "unit": "mmol/kg_bw/day" -} diff --git a/data/swiss.csv~ b/data/swiss.csv~ deleted file mode 100644 index 479c125..0000000 --- a/data/swiss.csv~ +++ /dev/null @@ -1,494 +0,0 @@ -SMILES,LOAEL,Dataset -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/data/swiss.json b/data/swiss.json deleted file mode 100644 index 10b52ac..0000000 --- a/data/swiss.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "species": "Rat", - "endpoint": "Lowest observed adverse effect level (LOAEL)", - "unit": "mmol/kg_bw/day" -} diff --git a/data/test.csv~ b/data/test.csv~ deleted file mode 100644 index fc1cdce..0000000 --- a/data/test.csv~ +++ /dev/null @@ -1,376 +0,0 @@ -SMILES,LOAEL,Dataset -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/data/test.json b/data/test.json deleted file mode 100644 index 10b52ac..0000000 --- a/data/test.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "species": "Rat", - "endpoint": "Lowest observed adverse effect level (LOAEL)", - "unit": "mmol/kg_bw/day" -} diff --git a/data/training-cv-1.csv b/data/training-cv-1.csv deleted file mode 100644 index 2625aed..0000000 --- a/data/training-cv-1.csv +++ /dev/null @@ -1,632 +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,1.9566e-05,0.0018377000000000018,0.25 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,0.001291721255127229,1 -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.01266290172948335,1 -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,0.04452057535910419,1 -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.012353952024790952,1 -CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.003912319652872025,1 -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00028896749999999995,0.0007124710122354402,1 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000295345,0.00020148548332822786,1 -CCSCCSP(=S)(OCC)OCC,0.00036443,0.002479025960626162,1 -CNC(=O)ON=CC(SC)(C)C,0.00052559,0.05719488141259865,1 -COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,0.11670708140762617,1 -CCSCSP(=S)(OCC)OCC,0.00061449,0.0008962496537916937,1 -OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,0.46407564001892226,1 -ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.000843785,0.0002446319009718216,1 -c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,0.4582721595810513,1 -CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.01247660917708954,1 -CCS(=O)CCSP(=O)(OC)OC,0.00089328,0.0016027297178080409,1 -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.000939545,0.0003282100247208412,1 -COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,0.02595721700355286,1 -Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,0.08780541800732805,1 -CNC(=O)CSP(=S)(OC)OC,0.0010905,0.009515127939063844,1 -COP(=O)(SCCS(=O)(=O)CC)OC,0.0011438,0.0016027297178080409,1 -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,0.0011546,0.004452708028277983,1 -ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831,0.0018376999999999998,0.21428571428571427 -CCOP(=O)(N1CCSC1=O)SC(CC)C,0.0013411,0.13650963743101127,1 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.0014146,0.015088846606844258,1 -CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,0.15170104041664476,1 -CCSCCSP(=O)(OC)OC,0.0015199,0.0008432099438716096,1 -CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,0.023660512174966182,1 -COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,0.0023812687906506857,1 -COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015615,0.002081528804995513,1 -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,0.001735715,0.0017196076009231745,1 -C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.001811,0.007147190221049201,1 -ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,0.00017075213457395932,1 -CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,0.0033386848364462857,1 -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,0.00194425,0.001646537166266416,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.0019884,0.00633638005051865,1 -CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,0.007274526885190497,1 -COP(=O)(SC)N,0.0020549,0.33146588454802073,1 -COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0020896,0.020207547632267724,1 -CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.015315732687291136,1 -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,0.0022907,0.011583598135897934,1 -O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,0.01161082890621692,1 -S=C1NCCN1,0.0024472,0.12298076673290073,1 -COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,0.0001899031773236392,1 -CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,0.007040322537353415,1 -C1CCN2C(C1)C1CCCCN1CC2,0.0029591,0.14662384480405752,1 -Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033028,0.06386465246867795,1 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.021460885004789175,1 -CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838,0.11368917232194076,1 -O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0036089,0.2530228410823332,1 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.0039076,0.026303374046670085,1 -CCCCSP(=O)(SCCCC)SCCCC,0.0039744,0.12041582513564118,1 -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.01847095454548987,1 -CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,0.018461477952369756,1 -CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.0041717,0.009379841017851992,1 -Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,0.08123357705211397,1 -Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,0.2937201288867553,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,0.050781170812224614,1 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.0098233419774848,1 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.0048983,0.02367392641287567,1 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.002892472589687803,1 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.0045306929228430695,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,0.005120902843232485,1 -CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,0.023073414392932562,1 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.05599458944129579,1 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.02532208390194291,1 -COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,0.3723218145294313,1 -ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,0.0038299744725306816,1 -CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.0067295,0.00746717705567433,1 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.05970613966526424,1 -CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,0.08045423503172283,1 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.039132335471712874,1 -CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0069218,0.02126556527201187,1 -CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0070384,0.006517282995153355,1 -Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176,0.005027849264876859,1 -Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,0.004854783124674696,1 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.06514279997015786,1 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.026458465110469828,1 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,0.01681187235360046,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.04645324040056576,1 -Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,0.04460455505375353,1 -N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0080563,0.00036975923331507304,1 -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.014190198691473107,1 -Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,0.08087932294789864,1 -Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.008299399999999998,0.06491000024254719,1 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,0.07592898184353129,1 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.004671164935002904,1 -CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.009043,0.204836351521947,1 -Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.0091362,0.039017228447202096,1 -CCCN(C(=O)SCc1ccccc1)CCC,0.0091492,0.07029896680313592,1 -CON(C(=O)Nc1ccc(cc1)Cl)C,0.0093175,0.017711986455279917,1 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.0096257,0.044718200311922994,1 -N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.0098922,0.08211542249954593,1 -Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.0099068,0.010814638210970872,1 -CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.0099095,0.0224283649565607,1 -COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.03288850803762549,1 -CCCSP(=O)(SCCC)OCC,0.010069,0.014370465150356471,1 -FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,0.040992157055566934,1 -CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010656,0.25222249073722786,1 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010986,0.014032643067128155,1 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,0.030373251871906218,1 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.00019389348590569905,1 -Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012288,0.11639872034879696,1 -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.0639086556427057,1 -Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268,0.02638548889580358,1 -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,0.012735,0.039944372672364246,1 -CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.012862,0.004168990496430349,1 -COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.012985,1.5449834159532374,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.01329,0.024675382901419764,1 -CCP(=S)(Sc1ccccc1)OCC,0.0133561,0.163234418596232,1 -O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701,0.05461043265554864,1 -CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712,0.10391299239645767,1 -NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.01392,1.232699956972765,1 -CCN(C(=O)SCC)C1CCCCC1,0.01393,0.15937767340165446,1 -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.03912717913635733,1 -O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409,0.014826989448103378,1 -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,0.01425,0.1381772370584208,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397,0.14525145741874465,1 -CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014687,0.06988972215238497,1 -CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958,0.06300267135260926,1 -N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.01496,0.03303530569688321,1 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.0038259351864843435,1 -N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081,0.05656535948903225,1 -Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124,0.05806052469182294,1 -N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292,0.08837960136607742,1 -CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015303,0.10997211098678802,1 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.01575950727809121,1 -CN1CCC(CC1)C1CCN(CC1)C,0.016044,0.08536100236003388,1 -CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016106,0.12481997229313714,1 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.016348830968791805,1 -N#Cc1c(Cl)cccc1Cl,0.0165685,0.08752217356029626,1 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.016679,0.028907029866608463,1 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.0028622597917380035,1 -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.02422024179199092,1 -CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,0.21764908996860194,1 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.023348617608924552,1 -COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129,0.339078236799798,1 -c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.018481499999999998,0.0573536502666472,1 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469,0.005727025058264749,1 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.031861923875190136,1 -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.08192307928628871,1 -C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020134,0.17703724711923066,1 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.03889508961033929,1 -ClC=C,0.020801,0.045958000000000006,0.14285714285714285 -Clc1cccc(c1)c1ccccc1,0.021203,0.2364441075109156,1 -CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.07265961613327457,1 -CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.0228,0.14176283327034858,1 -CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.023024100000000002,0.004600027916953598,1 -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,0.09375400983009505,1 -CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.023407,0.34838048088413476,1 -OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.02346,0.6162139789626989,1 -O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557,0.12109409529168039,1 -CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.024877,0.02473243117023472,1 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.014856283660298345,1 -CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.02534245,0.1008090248545193,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.11123172997577015,1 -CCNc1nc(NCC)nc(n1)Cl,0.0255385,0.017686115479739323,1 -OC(=O)C(Oc1ccc(cc1C)Cl)C,0.025624,0.03294368514486615,1 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625,0.21829023265614486,1 -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.11364647525923395,1 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.06346458956465112,1 -CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026532,0.09991566555257765,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026676,0.006826191880629708,1 -O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026943,0.1057474476760432,1 -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.2211063750937945,1 -CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027054,1.8361979449677917,1 -CSCC(=NOC(=O)NC)C(C)(C)C,0.027483,0.00785717268166877,1 -Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.0276,0.026435917018637907,1 -CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.027647,0.1156132981375311,1 -[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758,0.06918939035121353,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.027787,0.009150598211001433,1 -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.15906283270679236,1 -OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167,0.03979620248347257,1 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.04079779337482198,1 -CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.028211,0.02379431320371135,1 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.028211,0.02821100000000001,1 -CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.028484,0.10937338988822155,1 -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,0.028877,0.0022907000000000005,0.20238095238095238 -N#Cc1cc(Br)c(c(c1)Br)O,0.02889,0.04055141873065782,1 -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,0.1703418373948284,1 -C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164,0.00597827513272657,1 -CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029466,0.11809888768043729,1 -COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507,0.6654783138947025,1 -CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.04742742201582306,1 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614,0.4660661889892665,1 -Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.032011,0.07663848154823513,1 -Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032155,0.09839567726217836,1 -CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.032241,0.11240974023972475,0.10810810810810811 -CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.032281,0.029593959969870794,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.032652,0.8236061451454418,1 -CN1CN(C)CSC1=S,0.03266,0.07479815014588137,1 -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,0.032697,0.033969472022277895,1 -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.06069712737749953,1 -O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.033793,0.041066234999117913,1 -Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.033854,0.01726665471631053,1 -CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.034082,0.02662544913342841,1 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.12033690374067868,1 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034423,0.042488565764564425,1 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.003244287693660079,1 -ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034819,0.02931446924453367,1 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.05625728978408869,1 -Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.035609999999999996,0.03932567030945589,1 -CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,0.004711340468310734,1 -CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.035787,0.03198882233811575,1 -C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.036904,0.13401482275993515,1 -CC(Cc1ccccc1)N,0.036981,0.36111864011024203,1 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.037441,0.10667091962813896,1 -CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,0.1431542602879971,1 -Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,0.0373555584805313,1 -CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,0.003483461373934047,1 -Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.037878,0.7322171046306378,1 -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.08193239851033172,1 -CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.038167,0.22389128716309517,1 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.04877699653482289,1 -OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,0.0762510675404676,1 -CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,0.01364895381111031,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03991,0.11291803798049704,1 -CNC(=S)S,0.040113,0.04526482606586425,1 -CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.040492,0.010829244497822825,1 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.034659116233835524,1 -O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.0414325,0.06716323023627085,1 -OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.0420535,0.045733295416611315,1 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.011196757318467296,1 -CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.042628,0.03698852803092934,1 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.043261,0.004406553082131647,1 -Nc1ncn[nH]1,0.0446005,0.04204987250872469,0.2727272727272727 -Nc1n[nH]cn1,0.0446005,0.04204987250872469,0.2727272727272727 -[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.044607,0.19790248567357543,1 -CCSC(=O)N1CCCCCC1,0.044874,0.07642422021606303,1 -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.04532867511572046,1 -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.045488125000000004,0.07554077067349983,1 -S=C1NCCCN1,0.045617,0.01384383462435663,1 -ClCC=CCl,0.045958,0.07420608230927385,0.14285714285714285 -CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003,0.15796626344328552,1 -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.04661,0.045269921234742785,1 -CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.06877566406998858,1 -Cc1cccc(c1O)C,0.049114,0.2414252457840195,1 -CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813,0.05195765769812722,1 -COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050109,0.1435937337887938,1 -CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.050568,0.12460566123801867,1 -C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,0.0508,0.053941885942165126,0.11764705882352941 -CNC(=O)Oc1cc(C)c(c(c1)C)C,0.051749,0.10673357885388511,1 -CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976,0.03762575471585514,1 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.04932686575335115,1 -O=N(=O)c1ccc(c(c1)N)C,0.052579,0.18412041944535595,1 -CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.052847,0.07824045781528054,1 -CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326,0.03268723660002496,1 -O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352,0.06857503872045755,1 -NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436,0.059840855763556515,1 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.013364919753585823,1 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.5689762657666069,1 -CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055205,0.12096558058466282,1 -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.3899071218471605,1 -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.031413620867328615,1 -CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.055835,0.2928139774036721,1 -COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.056118,0.05404414990115363,1 -CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056496,0.03682120125010236,1 -CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056583,0.03293127933501043,1 -OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.11122941902910707,1 -CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.05747,0.3610868942231481,1 -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.20626740154765416,1 -CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058365,0.11756462218095892,1 -CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.059321,0.10433637078167099,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.007586643948243213,1 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.0595625,0.05855836191865126,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.025857629111763467,1 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.01861658055281908,1 -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,0.06135,0.1674015669247459,1 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.17457800452365999,1 -COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062141,0.028650452770180745,1 -CCNc1nc(SC)nc(n1)NC(C)(C)C,0.062149,0.013482271036981958,1 -[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.062458,0.06275942720161548,1 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.182234765828178,1 -Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,0.062693,0.029112999999999997,0.10416666666666667 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.062889,0.09421850511311705,1 -O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.063963,0.1394148565121269,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.064534,0.11308795186678679,1 -O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.064937,0.013577057957631705,1 -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.034686887309826164,1 -[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.066494,0.07858478548601301,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.06672646208100211,1 -CSc1nnc(c(=O)n1N)C(C)(C)C,0.067199,0.01370099999999999,0.11538461538461539 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.10260672054349806,1 -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.11446126899334733,1 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.10684727593488692,1 -CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.069817,0.15230798085384742,1 -CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.070468,0.6220505471560788,1 -COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.071727,0.40993866398627304,1 -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.07269541806149572,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.07218,0.17868551302319066,1 -CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.072344,0.24865568952630662,1 -Nc1ccc(cc1)Cl,0.072508,0.21337307508691025,1 -CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.072728,0.13830233131650127,1 -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.026815528437119592,1 -OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.1903742967163982,1 -CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.075377,0.028512765674156317,1 -Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.075835,0.036895155541294765,1 -CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.10522175259985397,1 -N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859,0.026400030134249707,1 -CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.080014,0.6398700944627715,1 -C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.081016,0.1015069968804333,1 -NC(=N)NCCCCCCCCNC(=N)N,0.08102,0.19314970975159368,1 -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.13891336071324945,1 -Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.082121,0.018460817122028766,1 -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.01741923082610049,1 -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,0.0827975,0.07944646574020595,1 -COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.083248,0.04240128957444986,1 -CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08393,0.07717181445849283,1 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.0708471105605172,1 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.05419733120295796,1 -CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603,0.029427973343164302,1 -Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.08730199999999999,0.05629475116022586,1 -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.0787926300099515,1 -CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.088948,0.8470175048555991,1 -COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959,0.0928601351535762,1 -CCCN(C(=O)SCC)CCC,0.0897945,0.0385202690181602,1 -COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.0902395,0.13842611680362346,1 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.2861199303524308,1 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.10411365095113242,1 -Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.092103,0.044295365301475084,1 -CNC(=O)ON=C(SC)C,0.092474,0.058812875836751474,1 -NC(=O)c1c(Cl)cccc1Cl,0.092619,0.1889659806940431,1 -Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.093032,0.23340355300882404,1 -Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.093625,0.05408377453081826,1 -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.11785556782611674,1 -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.028654663804704807,1 -[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.097395,0.05857715290899933,1 -NC(=N)NCCCCCCCCCCCCOC(=O)C,0.1016,0.09232709423649274,1 -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,0.10172,0.39458193614551607,1 -COP(=O)(NC(=O)C)SC,0.1023645,0.020049393739713695,1 -COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.10344,0.5775171729482689,1 -COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573,0.027432945347156186,1 -[O-][N+](=O)c1cnc(n1C)C,0.10629,0.4244751165005822,1 -CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10828,0.20973070990352538,1 -CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10828,0.06982995210089786,1 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.108388,0.442824415382828,1 -S=C1NCCNC(=S)S[Mn+2]S1,0.10856,0.03112795546667836,1 -ClCC(=O)N(c1ccccc1)C(C)C,0.10865,0.039800196201902616,1 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.11010835,0.003777275512082462,1 -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.10136461108030684,1 -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.0662884473428508,1 -Oc1ccc(c(c1)C)C,0.1146,0.26536776349523966,1 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.05930283852644727,1 -CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1152575,0.08731175498612348,1 -N#Cc1c(N)nc(nc1N)NC1CC1,0.11566,0.05280926072342975,1 -CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.11817,0.2777632424133651,1 -CNC(=O)O/N=C(\SC)/C,0.11837,0.058793334381417275,1 -Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.11856,0.2378427297754382,1 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.11856,0.07762896013966018,1 -COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937,0.08117798587530316,1 -CCCCc1c(=O)nc([nH]c1C)NCC,0.11945,0.10686864997979274,1 -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.15478950911292666,1 -c1coc(c1)c1nc2c([nH]1)cccc2,0.12487,0.16183727218960647,1 -CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.12536,0.19544609225520085,1 -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.15587702082687252,1 -[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13017,0.6528339562976342,1 -Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.13224349999999999,0.5152638423941532,1 -OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13507,0.46450126673863174,1 -CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.135735,0.15289,1 -O=C(Nc1cnns1)Nc1ccccc1,0.13621,0.07649670799599474,1 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,1.2027870812869572,1 -CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13991,0.2090946529245896,0.5862068965517241 -OCC(CCl)O,0.14067559999999998,29.5829657649106,1 -COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136,0.28123787582917653,1 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14422,0.1466226684428757,1 -ClC(=C)Cl,0.14441,0.010100837249467656,0.1 -CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.14612,0.07726031960810226,1 -CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14693,0.07879158625494943,1 -COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816,0.7701876369159573,1 -c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.08330318481895425,1 -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.6805437100363501,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.034357755122311796,1 -Cc1cccc2c1n1cnnc1s2,0.150605,0.3288254723492316,1 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.19868816260628974,1 -CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15246,0.03586423281596468,1 -CCNC(=O)NC(=O)C(=NOC)C#N,0.15289,0.13464656029769195,1 -Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327,0.1442160520052237,1 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.04677148915962652,1 -COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15432,0.21541160679804994,1 -COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.1555,0.00951413645493796,1 -CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.15642,0.4256932568967014,1 -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.042364590523769674,1 -CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.16036,0.3274260465988832,1 -CC(OC(=O)Nc1ccccc1)C,0.16182,1.0468050257363828,1 -c1ccc(cc1)Nc1ccccc1,0.16546,0.39957687799119046,1 -C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593,0.15088138979068927,1 -Cc1ccc(c2c1cccc2)C,0.17283,0.14368749917136306,1 -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,0.020268939200598496,1 -COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.17341,0.4632575521540832,1 -CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1752,0.15654919233821035,0.4 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.17563,0.26307095482632786,1 -CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.17676,1.4242396853844175,1 -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.031616115175867994,1 -N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901,0.08118529460943061,1 -COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17966,0.16910207634610167,1 -CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18092,0.5923344240176047,1 -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.1171259150385069,1 -O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.18668,0.08157821699215927,1 -ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.18829800000000002,0.16889835619314295,1 -N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244,0.5428266925258607,1 -OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.19507,0.17520000000000005,0.4 -O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.19817,0.5036400000000001,0.16666666666666666 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.200175,0.0780132802865645,1 -Nc1ccc(c(c1)N)O,0.20138,1.9760672030218895,1 -Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2022,0.036791889297855665,1 -O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20423,0.17247354062790787,1 -CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427,0.17279764194135627,1 -ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.20494,0.0051523323240041516,1 -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.2266649040812373,1 -ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058,0.3889237596843575,1 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.14118934221000953,1 -CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902,0.8642094522619983,1 -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.06430354395190928,1 -Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.221446,0.2460138158494776,1 -COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22375,0.23004424615920194,1 -Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22462,0.31183121631075367,1 -Cc1nnc(c(=O)n1N)c1ccccc1,0.2326765,0.17804621363074108,1 -CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23279,0.332030179459587,1 -CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.015136840603514414,1 -Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.23895,0.17623271825645226,1 -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.17568679838983547,1 -Nc1cnn(c(=O)c1Cl)c1ccccc1,0.24815,0.15209240263006019,1 -CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968,0.08859444244722274,1 -CC1OC(C)OC(OC(O1)C)C,0.2497,0.71759,0.25 -[S]C(=S)NCCNC(=S)S[Mn],0.25254,0.029230690430281737,1 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.06489437227107174,1 -CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.25458,0.05435038080668476,1 -CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.25839999999999996,0.18080210641569622,1 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.07289219748870154,1 -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.045228630751251844,1 -Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25963,0.04429643068450033,1 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.26317500000000005,0.11063436333535125,1 -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.864195109372932,1 -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,0.28045,0.326984742341746,1 -OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.07090654737788459,1 -CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.28313,0.10998721204910458,1 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.027360274484330736,1 -CNC(=O)Oc1cccc2c1cccc2,0.29818,0.06924709306744524,1 -COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.29893,0.8950685424697046,1 -CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012,0.033370225153194974,1 -CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133,0.2501804647195122,1 -Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.30333,0.043526987502530146,1 -NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.30578,2.5744890364385022,1 -CNC(=O)Oc1cc(C)cc(c1C)C,0.30635,0.048125076360843136,1 -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.05235632970904802,1 -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.16009310690897538,1 -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.11945,0.14814814814814814 -OC(=O)CCl,0.31747,0.1671151871942349,1 -CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33751,7.451766115785945,1 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563,0.19270607583833513,1 -N=C(NC(=N)N)NCCc1ccccc1,0.35565,0.26993051712987703,1 -COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36164,0.10499077478025709,1 -Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678,0.48224036732567843,1 -O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548,0.04012190755928847,1 -CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448,0.08196210659292386,1 -N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.39494,0.051118203192945126,1 -NCCNc1cccc2c1cccc2,0.42415,0.48062761831185635,1 -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.05819218797884211,1 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.07205856883688595,1 -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.6923188317779512,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.458295,0.04852253482722704,1 -CCSC(=O)N(CC(C)C)CC(C)C,0.46004,0.061611392287918516,1 -CSC(=O)c1cccc2c1snn2,0.46082,0.6841455305610391,1 -ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.463365,0.13550848235759821,1 -Cc1cc(N)c(cc1C)C,0.46595,0.13860612331714822,1 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919,0.15261865086149698,1 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.052471899619992095,1 -CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48317,0.040365094277215886,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.09678356438189871,1 -CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.49302,0.04087513302969224,1 -CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49534,0.2573977051460968,1 -OC(=O)C(Oc1cccc(c1)Cl)C,0.49846,0.013941374646101169,1 -COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.49949,0.5075472835013551,1 -O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.50364,0.1579369235868818,1 -CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,0.08169257692890085,1 -N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.50615,0.057904757941349944,1 -CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.51169,0.2508956878129736,1 -CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.51209,2.7378333403755764,1 -Nc1nc(NC2CC2)nc(n1)N,0.514491,0.32292487000815034,1 -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.33736880263337077,1 -COc1c(Cl)ccc(c1C(=O)O)Cl,0.52027,0.7970170741237582,1 -CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5203,0.037064996552743056,1 -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.11047407307423077,1 -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,0.52958,0.10505273244057638,1 -[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.53134,0.13016999999999998,0.23076923076923078 -COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.54605,0.01616796987547263,1 -COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.54657,0.24037806116700672,1 -CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.54665,0.27807881599856743,1 -Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.54821,0.8611361228100273,1 -Nc1ccc(c(c1)N(=O)=O)N,0.56811,0.299490186232195,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.56902,0.06141900609157883,1 -NC1CCCCC1,0.5974349999999999,0.16869122618294258,1 -COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5994,0.4941147442894595,1 -COc1cc(Cl)c(cc1Cl)OC,0.60371,0.1545937661767588,1 -COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139,0.041958816899342014,1 -OC(=O)C1C2CCC(C1C(=O)O)O2,0.61774,0.5005268490775181,1 -O=Cc1ccco1,0.62445,0.12487,0.1111111111111111 -CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.628625,0.2503332503939969,1 -CN(C(=O)Nc1ccc(cc1)Cl)C,0.62925,0.02500960746892452,1 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.63528,0.12205709134262516,1 -OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.64063,0.06361617379989579,1 -COC(=O)c1ccc(cc1)C(=O)OC,0.64372,1.5841096283212404,1 -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.64597,0.04644512982101082,1 -CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.65432,0.22600178609579571,1 -CCCOC(=O)NCCCN(C)C.Cl,0.66747,0.14074552608667681,1 -CCCCOCC(OCC(O)C)C,0.67269,0.7448925410337572,1 -CC1OC(C)OC(C1)OC(=O)C,0.71759,0.1800567934233961,0.25 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.07504630337361097,1 -COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.75292,0.5716066577541087,1 -O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.75436,0.08889078538826793,1 -CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.75615,0.6409959245303145,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.760539,0.04776601269281189,1 -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.28726897553198094,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.77956,0.7012778442128711,1 -Clc1ccc(c(n1)C(=O)O)Cl,0.78125,0.4397569387597831,1 -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.2524369291494625,1 -ClCC[N+](C)(C)C.[Cl-],0.79079,2.2114081091282856,1 -COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.80523,0.14386287661105182,1 -CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241,0.25755109712128177,1 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,1.6420292083585597,1 -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.7347553426962068,1 -Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.84315,0.5422208204103196,1 -CCOC(=O)C1OC1(C)c1ccccc1,0.84854,0.18971032223534873,1 -COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.031646097466502696,1 -OCCn1c(C)ncc1[N+](=O)[O-],0.8764,0.0814568738572416,1 -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.14492382354991246,1 -COP(=O)OC,0.90869,0.1163372948750952,1 -OCCNc1ccc(cc1OCCO)N(=O)=O,0.94539,0.9154563739636503,1 -O=N(=O)c1cccc2c1cccc2,0.95283,0.3896724363306079,1 -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.38098624299804523,1 -ClCCP(=O)(O)O,0.9723550000000001,2.415446889200535,1 -Oc1cccc2c1nccc2,0.98513,0.7990901464465562,1 -CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.99491,1.9178210321755,1 -Oc1noc(c1)C,0.99911,4.460800000000001,0.1 -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,1.01,0.15167422823485843,1 -ClCC[N+](C)(C)C,1.0602,2.279841889180028,1 -Clc1ccccc1,1.0661,0.08587760345100343,1 -O=C1CCCCCN1,1.1047,0.3875358039131163,1 -Cc1cc(C)nc(n1)Nc1ccccc1,1.1091,0.04573379643775025,1 -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.7955622523163041,1 -COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.1194,0.020676050303422577,1 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.1619199999999998,0.03916659697986967,1 -Oc1ccc(cc1Cl)C(C)(C)C,1.1697,0.06552167575074479,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.178,1.9537855393202848,1 -CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1888,1.2682455873993468,1 -CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894,0.7998668255808354,1 -OC(=O)Cc1cccc2c1cccc2,1.2057,0.3441264032971345,1 -OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093,0.965214018670024,1 -CC1=CC(=O)CC(C1)(C)C,1.2952,0.1131559776714462,1 -C[N]1(C)CCCCC1,1.3134,1.2054882989184301,1 -OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3278,2.3006685270787415,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3412,0.3698967426539189,1 -Oc1ccc(c(c1)C(C)(C)C)O,1.3537,0.3395966131630982,1 -COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.3917,0.182692394567328,1 -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,1.4097,19.552865568086077,1 -O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.412,0.48996871387244556,1 -CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.5047,1.3246275217550465,1 -Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.5311,0.22682314364423445,1 -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.55095,0.05485872407242003,1 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.510962006759911,1 -c1ccc(cc1)c1ccccc1,1.6212,0.25004917540941873,1 -NCC(c1ccc(cc1)O)O,1.6321,0.763129370142482,1 -CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6865,0.13670714482817245,1 -ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.7435,0.2563923654242082,1 -O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.7528,1.1164855772875812,1 -CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.7985,0.764113504378649,1 -COc1ccc(c(c1)OC)N,1.8018,1.1821769600464371,1 -CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874,0.7779135467595814,1 -CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.9137,0.3915316820059443,1 -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.06027845593690741,1 -Clc1ccc(cc1)Cl,2.0408,0.07231350295657593,1 -CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556,2.1469128859933164,1 -c1ccc(cc1)c1ccccc1OCC1CO1,2.2097,0.6041735123170521,1 -ClCC[N](C)(C)C,2.2428,0.6547382064094504,1 -COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.3023,0.0844484241335687,1 -CC=Cc1ccc(cc1)OC,2.3212,1.0164585812387092,1 -CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.39127152258046005,1 -COC(=O)c1ccccc1O,2.3661,0.47595539237820567,1 -CCOC(=O)C=C,2.4771,0.09022650313479785,1 -COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.507,0.14272792191684947,1 -COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233,0.7753663722121583,1 -C=Cc1ccccc1,2.7365,0.5985692489804522,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7557,0.2312041070547178,1 -CN(NC(=O)CCC(=O)O)C,3.0343,0.49949,0.13043478260869565 -Oc1ccccc1c1ccccc1,3.1197,0.6847627630978469,1 -Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.1273,1.6823436744580118,1 -C[N+]1(C)CCCCC1.[Cl-],3.1805,0.3452422769348818,1 -CCc1ccccc1,3.29205,0.1206899946920461,1 -CC(c1ccccc1)C,3.2988999999999997,0.15186257903462685,1 -Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3388,1.5074283553189385,1 -CCCOC(=O)NCCCN(C)C,3.6119,0.13590977228782125,1 -CCOP(=O)O,3.6347,0.01517916239248223,1 -Oc1ccccc1,3.6552,0.47607938439063624,1 -[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6854,0.004121061936807558,1 -CC1CCC(C(C1)O)C(C)C,3.7948,8.944123306619971,1 -COc1ccc(cc1)N,3.8489,0.6065311188033274,1 -CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.0479,1.2803383469734682,1 -CCCOC(=O)c1cc(O)c(c(c1)O)O,4.0716,1.4754838301646156,1 -CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.2306,0.9982324982068121,1 -COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.3084,0.25198686562669265,1 -Oc1ccc(nn1)O,4.4608,0.99911,0.1 -S=c1sc2c([nH]1)cccc2,4.4843,0.11685692276229762,1 -Clc1cc(N)c(c(n1)C(=O)O)Cl,4.8306,0.6002142403364729,1 -CNC(=N[N](=O)[O])NCC1COCC1,4.9008,0.13016999999999998,0.12 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.0877,0.2634147048496456,1 -OC(=O)CNCP(=O)(O)O,5.5597,0.7008374592406026,0.16666666666666666 -CCOc1ccc(cc1N)NC(=O)C,6.101,0.7403481944990059,1 -Nc1ccc(cc1)O,6.2863,0.7947444601921512,1 -NC(=S)NNC(=S)N,6.3038,0.009103354136383681,1 -NC(=O)c1cnccn1,6.4088,0.08617861868365052,1 -OC(=O)c1ccc(cc1N)N(=O)=O,6.5062,1.2631044559026148,1 -Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.7298,0.7655804043523278,1 -ClCC(=O)c1ccc(cc1)NC(=O)C,7.4653,0.3708051399423042,1 -O=C1OC(=O)c2c1cccc2,8.0005,0.7191946668280782,1 -CCCOC(=O)c1ccc(cc1)O,8.3241,1.5593988034815423,1 -CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,1.0111441770764438,1 -O=C1CCCCC1,9.2722,0.24153253639350966,1 -COC(=O)c1ccc(cc1)O,9.8589,0.663930513166199,1 -COC(=O)c1ccccc1C(=O)OC,10.3,0.5358141091230644,1 -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,10.508,0.33751000000000003,0.6216216216216216 -OCC(C1OC(=O)C(=C1O)O)O,13.07315,74.73900000000006,0.23076923076923078 -OCCO,14.822,5.3945180903544765,1 -CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,22.6939250474709,1 -[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,0.18626027910642426,1 -O=C1NS(=O)(=O)c2c1cccc2,19.663,0.20088345882784658,1 -CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,28.168388967981247,1 -CCOC(=O)c1ccccc1C(=O)OCC,19.956,0.83873574855164,1 -OC(=O)c1ccccc1N,20.06,1.02206863040127,1 -OCC(CO)O,74.739,1.2359643227930828,1 diff --git a/data/training-cv-1.id b/data/training-cv-1.id deleted file mode 100644 index 074349d..0000000 --- a/data/training-cv-1.id +++ /dev/null @@ -1 +0,0 @@ -56d5e5662b72ed265a000001 diff --git a/data/training-cv-2.csv b/data/training-cv-2.csv deleted file mode 100644 index 7cbbd67..0000000 --- a/data/training-cv-2.csv +++ /dev/null @@ -1,636 +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,1.9566e-05,0.0018377000000000018,0.25 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,0.0014286257712741353,1 -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.010768275686535727,1 -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,0.0703800730823712,1 -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.009584462064549125,1 -CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.0023959628464292207,1 -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00028896749999999995,0.0008133919013026461,1 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000295345,0.00042831779869634647,1 -CCSCCSP(=S)(OCC)OCC,0.00036443,0.001896468610059568,1 -CNC(=O)ON=CC(SC)(C)C,0.00052559,0.060919494369489686,1 -COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,0.09982005414868787,1 -CCSCSP(=S)(OCC)OCC,0.00061449,0.0007937147377159493,1 -OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,0.46407564001892226,1 -ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.000843785,0.0002385960642707865,1 -c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,0.6397057331757809,1 -CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.004304742760365683,1 -CCS(=O)CCSP(=O)(OC)OC,0.00089328,0.0013951101578154512,1 -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.000939545,0.00013454529642362563,1 -COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,0.00971358102445769,1 -Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,0.10288014553454179,1 -CNC(=O)CSP(=S)(OC)OC,0.0010905,0.009515127939063834,1 -COP(=O)(SCCS(=O)(=O)CC)OC,0.0011438,0.0012475492886251487,1 -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,0.0011546,0.004561050541923855,1 -ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831,0.0018376999999999998,0.21428571428571427 -CCOP(=O)(N1CCSC1=O)SC(CC)C,0.0013411,0.013458067032651793,1 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.0014146,0.012657810238506893,1 -CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,0.1865959227891729,1 -CCSCCSP(=O)(OC)OC,0.0015199,0.000892447632027103,1 -CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,0.008735989693461706,1 -COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,0.0019374612836842897,1 -COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015615,0.0023812687906506857,1 -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,0.001735715,0.0015985644724030843,1 -C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.001811,0.008460298774188546,1 -ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,0.00020875483295948783,1 -CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,0.0033386848364462857,1 -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,0.00194425,0.0020143710247334714,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.0019884,0.0076981325245616,1 -CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,0.006177167042632852,1 -COP(=O)(SC)N,0.0020549,0.33146588454802073,1 -COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0020896,0.012983526722500053,1 -CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.005320692177639907,1 -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,0.0022907,0.011582167147627994,1 -O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,0.01161082890621692,1 -S=C1NCCN1,0.0024472,0.10060506855819094,1 -COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,0.00019208559973307702,1 -CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,0.005596997777393952,1 -C1CCN2C(C1)C1CCCCN1CC2,0.0029591,0.14662384480405752,1 -Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033028,0.06832973356895798,1 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.03300231995545067,1 -CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838,0.12101892517941863,1 -O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0036089,0.2530228410823332,1 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.0039076,0.02662915316523073,1 -CCCCSP(=O)(SCCCC)SCCCC,0.0039744,0.10983758967815381,1 -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.02885177735998658,1 -CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,0.008743085768806605,1 -CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.0041717,0.014923975565331742,1 -Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,0.09860886699679428,1 -Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,0.2937201288867553,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,0.05153306096689031,1 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.0098233419774848,1 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.0048983,0.02646060829035957,1 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.00289671937964297,1 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.009237493358223225,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,0.006735318057269352,1 -CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,0.020162243183459532,1 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.06867843129491749,1 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.010805659777341832,1 -COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,0.411498657480619,1 -ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,0.010270543883879418,1 -CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.0067295,0.007185721681550899,1 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.051697974947930006,1 -CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,0.05001223957485274,1 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.06269233640610042,1 -CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0069218,0.021265565272011896,1 -CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0070384,0.004952730534104147,1 -Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176,0.004482607950821791,1 -Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,0.004959281689187692,1 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.026071543860770922,1 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.02623950605450441,1 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,0.015906048044563685,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.03782533095820241,1 -Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,0.003607424639634793,1 -N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0080563,0.0003454609239203949,1 -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.016789556747265955,1 -Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,0.09857847047965122,1 -Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.008299399999999998,0.06208594993819649,1 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,0.07578338302194927,1 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.004322903998031862,1 -CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.009043,0.204836351521947,1 -Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.0091362,0.045190680683123034,1 -CCCN(C(=O)SCc1ccccc1)CCC,0.0091492,0.09176053975898289,1 -CON(C(=O)Nc1ccc(cc1)Cl)C,0.0093175,0.02920187736950783,1 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.0096257,0.03358046075314323,1 -N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.0098922,0.07580141426377905,1 -Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.0099068,0.014734981060753658,1 -CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.0099095,0.020768175304755707,1 -COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.03379255796926954,1 -CCCSP(=O)(SCCC)OCC,0.010069,0.007591185181302402,1 -FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,0.03790632591627435,1 -CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010656,0.21736189550637955,1 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010986,0.014160325531627889,1 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,0.037433889489080996,1 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.00013519009625326088,1 -Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012288,0.12410261134282267,1 -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.0639086556427057,1 -Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268,0.022113282062292138,1 -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,0.012735,0.039944372672364246,1 -CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.012862,0.004239636609434808,1 -COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.012985,1.7165367738543584,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.01329,0.015620047142159268,1 -CCP(=S)(Sc1ccccc1)OCC,0.0133561,0.08166804167712995,1 -O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701,0.07206503286773763,1 -CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712,0.11082661078831918,1 -NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.01392,0.868329775900756,1 -CCN(C(=O)SCC)C1CCCCC1,0.01393,0.09304421555376778,1 -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.03386892670757582,1 -O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409,0.014160325531627889,1 -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,0.01425,0.15228957837129897,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397,0.12927164240705638,1 -CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014687,0.07483435604716758,1 -CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958,0.06939946763643491,1 -N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.01496,0.03345246303884768,1 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.02247529563549625,1 -N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081,0.0714173761733492,1 -Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124,0.08012154105418477,1 -N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292,0.04300237799322262,1 -CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015303,0.1251424938908345,1 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.012163743291697346,1 -CN1CCC(CC1)C1CCN(CC1)C,0.016044,0.08536100236003388,1 -CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016106,0.08566071706073071,1 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.015095535744907507,1 -N#Cc1c(Cl)cccc1Cl,0.0165685,0.10209847219085816,1 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.016679,0.02301344450990011,1 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.002758033553865191,1 -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.028738293170172482,1 -CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,0.2878835027623078,1 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.022713862273005925,1 -COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129,0.35716518615393833,1 -c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.018481499999999998,0.09447726030618263,1 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469,0.006983350270874694,1 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.040413566467213516,1 -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.11758320207076739,1 -C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020134,0.03242328770222657,1 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.04607532127757082,1 -ClC=C,0.020801,0.045958000000000006,0.14285714285714285 -Clc1cccc(c1)c1ccccc1,0.021203,0.20305563255454476,1 -CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.024014096723382096,1 -CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.0228,0.13132008923012195,1 -CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.023024100000000002,0.004686062102400703,1 -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,0.1302218719186941,1 -CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.023407,0.3855554402628966,1 -OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.02346,0.6438307981194181,1 -O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557,0.1669839577595619,1 -CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.024877,0.04554329496654185,1 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.012937987088412789,1 -CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.02534245,0.1008090248545193,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.14085282088899825,1 -CCNc1nc(NCC)nc(n1)Cl,0.0255385,0.015573036780268973,1 -OC(=O)C(Oc1ccc(cc1C)Cl)C,0.025624,0.025906979856593612,1 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625,0.04618298292736014,1 -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.13386459164425232,1 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.05446490228306457,1 -CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026532,0.0665911589485201,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026676,0.007750118114458359,1 -O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026943,0.09185188449451615,1 -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.2028324421743077,1 -CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027054,0.3078986412939623,1 -CSCC(=NOC(=O)NC)C(C)(C)C,0.027483,0.060525207696953694,1 -Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.0276,0.026781932035424158,1 -CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.027647,0.17351533161861185,1 -[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758,0.06812382073970605,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.027787,0.0077962240761942185,1 -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.12861678755198092,1 -OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167,0.016368734114245876,1 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.04048887978139598,1 -CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.028211,0.023794313203711337,1 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.028211,0.02821100000000001,1 -CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.028484,0.0324802498009358,1 -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,0.028877,0.0022907000000000005,0.20238095238095238 -N#Cc1cc(Br)c(c(c1)Br)O,0.02889,0.029525068038902712,1 -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,0.17322061752382273,1 -C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164,0.023744055289170382,1 -CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029466,0.031298297859973165,1 -COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507,0.8625716733958936,1 -CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.0826654870796409,1 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614,0.39555401975579213,1 -Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.032011,0.07754998593281597,1 -Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032155,0.08325777980558183,1 -CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.032241,0.11240974023972475,0.10810810810810811 -CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.032281,0.04798039542219823,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.032652,1.0857331436704296,1 -CN1CN(C)CSC1=S,0.03266,0.05748016757235302,1 -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,0.032697,0.033780681313069064,1 -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.04962197428615905,1 -O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.033793,0.027764738721926648,1 -Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.033854,0.02042341203467295,1 -CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.034082,0.03313272471112565,1 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.1573137715225342,1 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034423,0.04229763267890287,1 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.0026122558284499492,1 -ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034819,0.041351932036622144,1 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.07541296103937431,1 -Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.035609999999999996,0.030893136552665106,1 -CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,0.0028718934687450366,1 -CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.035787,0.021288285553364893,1 -C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.036904,0.15682428021078798,1 -CC(Cc1ccccc1)N,0.036981,0.35820983509172727,1 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.037441,0.11007742726118461,1 -CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,0.11185125402156088,1 -Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,0.03648811467752711,1 -CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,0.003483461373934047,1 -Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.037878,0.5187891691933314,1 -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.06615505637954623,1 -CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.038167,0.2753219879598893,1 -ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.038675,0.3297078612771189,0.42857142857142855 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.06614807725138554,1 -OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,0.06689305156364092,1 -CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,0.014721427793486716,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03991,0.09119051915428844,1 -CNC(=S)S,0.040113,0.1167836808123427,1 -CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.040492,0.013524031475323772,1 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.034659116233835524,1 -O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.0414325,0.06716323023627083,1 -OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.0420535,0.04968985196582714,1 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.0019341023111427472,1 -CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.042628,0.010231171120921501,1 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.043261,0.0035981520453534288,1 -Nc1n[nH]cn1,0.0446005,0.04204987250872469,0.2727272727272727 -Nc1ncn[nH]1,0.0446005,0.04204987250872469,0.2727272727272727 -[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.044607,0.18364725436604454,1 -CCSC(=O)N1CCCCCC1,0.044874,0.1222518161386908,1 -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.046052880991559915,1 -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.045488125000000004,0.07176584693998721,1 -S=C1NCCCN1,0.045617,0.01384383462435663,1 -ClCC=CCl,0.045958,0.07420608230927385,0.14285714285714285 -CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003,0.17747526199455307,1 -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.04661,0.049596091576390555,1 -CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.06284942476138784,1 -Cc1cccc(c1O)C,0.049114,0.2266694688461277,1 -CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813,0.051176608956587995,1 -COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050109,0.13102940755311185,1 -CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.050568,0.12460566123801867,1 -C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,0.0508,0.0033028000000000007,0.1111111111111111 -CNC(=O)Oc1cc(C)c(c(c1)C)C,0.051749,0.05645466144779804,1 -CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976,0.0281607580180568,1 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.06499656410240343,1 -O=N(=O)c1ccc(c(c1)N)C,0.052579,0.23093661681883104,1 -CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.052847,0.07824045781528054,1 -CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326,0.02683258277280798,1 -O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352,0.0655305528463518,1 -NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436,0.05681533336655957,1 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.013892412099187719,1 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.5542194098795326,1 -CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055205,0.11291678635354624,1 -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.40257887380953766,1 -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.02921225398411233,1 -CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.055835,0.6653456368017054,1 -COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.056118,0.1667382913178488,1 -CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056496,0.042368706344005004,1 -CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056583,0.056908274196164975,1 -OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.08764079632329055,1 -CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.05747,0.5236237897070305,1 -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.1481923022338741,1 -CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058365,0.08967187496473839,1 -CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.059321,0.11588976459334906,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.014939388340130984,1 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.0595625,0.02739652405092243,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.027769720527461333,1 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.016978707712501727,1 -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,0.06135,0.16209736680242204,1 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.1490562329002087,1 -COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062141,0.04009749227281286,1 -CCNc1nc(SC)nc(n1)NC(C)(C)C,0.062149,0.012447117278175216,1 -[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.062458,0.03777610386743243,1 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.17688635136038366,1 -Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,0.062693,0.029112999999999997,0.10416666666666667 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.062889,0.1286890696183696,1 -O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.063963,0.11189816516207657,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.064534,0.12547824426808382,1 -O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.064937,0.012471412310884751,1 -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.012234193035874173,1 -[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.066494,0.06983499732815489,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.08283471456455249,1 -CSc1nnc(c(=O)n1N)C(C)(C)C,0.067199,0.01370099999999999,0.11538461538461539 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.11435801991711596,1 -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.12256530014835244,1 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.10068431155461997,1 -CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.069817,0.14736033883141783,1 -CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.070468,0.6726718419351129,1 -COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.071727,0.3443644563338727,1 -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.021538123048105567,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.07218,0.08095712387333837,1 -CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.072344,0.3330752569146831,0.5862068965517241 -Nc1ccc(cc1)Cl,0.072508,0.2257342310477128,1 -CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.072728,0.15910843769893582,1 -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.02114633136389124,1 -OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.2314082998077251,1 -CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.075377,0.19863545527695797,1 -Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.075835,0.06540091325358338,1 -CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.09557547621401412,1 -N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859,0.024151860196621765,1 -CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.080014,0.4337913188388365,1 -C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.081016,0.09459242464095385,1 -NC(=N)NCCCCCCCCNC(=N)N,0.08102,0.12282753342910002,1 -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.11813306239560711,1 -Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.082121,0.015899699701777743,1 -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.01745439339699323,1 -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,0.0827975,0.1433768668260628,1 -COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.083248,0.04124176665314473,1 -CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08393,0.1493006243572841,1 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.08858310655989451,1 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.05407217031419339,1 -CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603,0.029427973343164302,1 -Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.08730199999999999,0.06351307941770289,1 -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.06762698562465963,1 -CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.088948,0.8563488390111477,1 -COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959,0.14714194060705973,1 -CCCN(C(=O)SCC)CCC,0.0897945,0.0385202690181602,1 -COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.0902395,0.16194822085407576,1 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.2762565955009296,1 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.08788613792301608,1 -Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.092103,0.04323944778006104,1 -CNC(=O)ON=C(SC)C,0.092474,0.04008680217571634,1 -NC(=O)c1c(Cl)cccc1Cl,0.092619,0.20337174464044985,1 -Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.093032,0.18680950312249067,1 -Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.093625,0.06118175683822364,1 -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.11949553937058968,1 -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.03387956718268448,1 -[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.097395,0.09059586582208207,1 -NC(=N)NCCCCCCCCCCCCOC(=O)C,0.1016,0.08664971026374407,1 -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,0.10172,0.41522212752861354,1 -COP(=O)(NC(=O)C)SC,0.1023645,0.020049393739713695,1 -COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.10344,0.23889028194719353,1 -COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573,0.03252106704823217,1 -[O-][N+](=O)c1cnc(n1C)C,0.10629,0.4258006458906727,1 -CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10828,0.08241492749141009,1 -CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10828,0.2386906583992992,1 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.108388,0.47251185201133056,1 -S=C1NCCNC(=S)S[Mn+2]S1,0.10856,0.039604469134128406,1 -ClCC(=O)N(c1ccccc1)C(C)C,0.10865,0.0636191888897636,1 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.11010835,0.005162002756685888,1 -CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.11029,1.3278,0.1 -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.10470126815637591,1 -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.06043692115939849,1 -Oc1ccc(c(c1)C)C,0.1146,0.27719238323836526,1 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.05680153787091011,1 -CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1152575,0.09752409298962122,1 -N#Cc1c(N)nc(nc1N)NC1CC1,0.11566,0.1009617149303171,1 -CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.11817,0.41913381480648365,1 -CNC(=O)O/N=C(\SC)/C,0.11837,0.05612717639974856,1 -Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.11856,0.7364137182398955,1 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.11856,0.07834564341936183,1 -COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937,0.09050508187876836,1 -CCCCc1c(=O)nc([nH]c1C)NCC,0.11945,0.20934840608954194,1 -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.2909002941141425,1 -c1coc(c1)c1nc2c([nH]1)cccc2,0.12487,0.14792895919683197,1 -CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.12536,0.23028276742620554,1 -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.11342255257944955,1 -[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13017,1.4984994797645517,1 -Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.13224349999999999,0.45951640184534837,1 -OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13507,0.18548801442829876,1 -CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.135735,0.15289,1 -O=C(Nc1cnns1)Nc1ccccc1,0.13621,0.07683410063574432,1 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,1.1179092021424053,1 -CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13991,0.2090946529245896,0.5862068965517241 -OCC(CCl)O,0.14067559999999998,14.497001490430202,1 -COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136,0.23748560914584088,1 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14422,0.14146003950986155,1 -ClC(=C)Cl,0.14441,0.010100837249467656,0.1 -CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.14612,0.06315546914112784,1 -CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14693,0.11246649181328962,1 -COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816,0.8558928058794961,1 -c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.16697452985801875,1 -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.576112265206655,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.03037702295535186,1 -Cc1cccc2c1n1cnnc1s2,0.150605,0.3205809677156071,1 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.21509597972458702,1 -CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15246,0.0403255210062426,1 -CCNC(=O)NC(=O)C(=NOC)C#N,0.15289,0.13464656029769195,1 -Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327,0.1239792738735501,1 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.055800253302791696,1 -COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15432,0.21541160679805005,1 -COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.1555,0.009294755343743084,1 -CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.15642,0.4237752587535801,1 -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.5553748019083816,1 -CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.16036,0.11266421901438851,1 -CC(OC(=O)Nc1ccccc1)C,0.16182,1.002547247423522,1 -c1ccc(cc1)Nc1ccccc1,0.16546,0.45448822034538994,1 -C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593,0.11372565702525209,1 -Cc1ccc(c2c1cccc2)C,0.17283,0.13504143399977772,1 -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,0.02384153039577781,1 -COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.17341,0.40180569039443664,1 -CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1752,0.15654919233821035,0.4 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.17563,0.3228827670672102,1 -CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.17676,1.1435662547735692,1 -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.04916038048782871,1 -N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901,0.02589916243307784,1 -COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17966,0.14697994498463737,1 -CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18092,0.5714087517689246,1 -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.10552519923419938,1 -O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.18668,0.08470842491190124,1 -ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.18829800000000002,0.14724882250904567,1 -N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244,0.5428266925258607,1 -OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.19507,0.17520000000000005,0.4 -O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.19817,0.5036400000000001,0.16666666666666666 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.200175,0.07798826417496972,1 -Nc1ccc(c(c1)N)O,0.20138,1.456457812343639,1 -Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2022,0.04576732199933958,1 -O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20423,0.1511241493249887,1 -CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427,0.1649921478439711,1 -ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.20494,0.00468018397548797,1 -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.24950799740892696,1 -ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058,0.2652816115339773,1 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.1417567751129022,1 -CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902,0.3883578995493014,1 -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.06538338226462309,1 -Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.221446,0.3201791486752209,1 -COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22375,0.16194144266566238,1 -Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22462,0.31183121631075367,1 -Cc1nnc(c(=O)n1N)c1ccccc1,0.2326765,0.1930748486488201,1 -CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23279,0.23218358582651033,1 -CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.013723673121154247,1 -Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.23895,0.17623271825645226,1 -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.11259709736280737,1 -Nc1cnn(c(=O)c1Cl)c1ccccc1,0.24815,0.11203441626746227,1 -CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968,0.08843778074541372,1 -CC1OC(C)OC(OC(O1)C)C,0.2497,0.71759,0.25 -[S]C(=S)NCCNC(=S)S[Mn],0.25254,0.029230690430281737,1 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.05992946912912855,1 -CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.25458,0.12140293055430215,1 -CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.25839999999999996,0.18080210641569622,1 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.07331735808644732,1 -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.037912302696197005,1 -Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25963,0.05125040435593908,1 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.26317500000000005,0.10229610697854082,1 -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.745274637672488,1 -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,0.28045,0.6704101902207241,1 -OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.10271741014229156,1 -CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.28313,0.146402128757787,1 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.03391475855850981,1 -CNC(=O)Oc1cccc2c1cccc2,0.29818,0.28117095139261655,1 -COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.29893,0.7880265755333096,1 -CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012,0.033370225153194974,1 -CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133,0.45327731552145556,1 -Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.30333,0.061915560656867534,1 -NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.30578,2.5744890364385027,1 -CNC(=O)Oc1cc(C)cc(c1C)C,0.30635,0.07395808661743995,1 -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.07980069008535982,1 -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.10396030912791916,1 -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.2868010916268421,1 -OC(=O)CCl,0.31747,0.1671151871942349,1 -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.07976078042600018,1 -CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33751,7.451766115785945,1 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563,0.39916384329888444,1 -N=C(NC(=N)N)NCCc1ccccc1,0.35565,0.30348165502583013,1 -COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36164,0.08918692534652885,1 -Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678,0.455824100215936,1 -O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548,0.04004178313694108,1 -CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448,0.08889431100143208,1 -N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.39494,0.10814864512129653,1 -NCCNc1cccc2c1cccc2,0.42415,0.36040379880122003,1 -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.06098065410332806,1 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.07906976678972555,1 -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.6659873077766337,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.458295,0.04103726796851559,1 -CCSC(=O)N(CC(C)C)CC(C)C,0.46004,0.043615892575973765,1 -CSC(=O)c1cccc2c1snn2,0.46082,0.2934345305875386,1 -ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.463365,0.13753389505085853,1 -Cc1cc(N)c(cc1C)C,0.46595,0.09798385480638508,1 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919,0.3635168668154065,1 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.041504267369480506,1 -CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48317,0.040365094277215886,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.10759955650134392,1 -CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.49302,0.06170339457236694,1 -CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49534,0.21437620561389462,1 -OC(=O)C(Oc1cccc(c1)Cl)C,0.49846,0.021860896323342857,1 -COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.49949,0.6275164474255649,1 -O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.50364,0.21011019904236536,1 -CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,0.06896722653826452,1 -N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.50615,0.0428084772195063,1 -CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.51169,0.23109012425755235,1 -CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.51209,2.8831482164285367,1 -Nc1nc(NC2CC2)nc(n1)N,0.514491,0.162564088288422,1 -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.33736880263337077,1 -COc1c(Cl)ccc(c1C(=O)O)Cl,0.52027,0.6505026638341295,1 -CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5203,0.04082031543546992,1 -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.17817332169609335,1 -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,0.52958,0.10886837672416151,1 -[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.53134,0.1157001357916454,1 -COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.54605,0.018282461695916862,1 -COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.54657,0.36834076407589234,1 -CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.54665,0.3783949106536331,1 -Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.54821,1.4088530675048707,1 -Nc1ccc(c(c1)N(=O)=O)N,0.56811,0.35938075888637544,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.56902,0.08151592614057675,1 -NC1CCCCC1,0.5974349999999999,0.16869122618294258,1 -COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5994,0.4352679359570929,1 -COc1cc(Cl)c(cc1Cl)OC,0.60371,0.10457457875063368,1 -COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139,0.066789199179077,1 -OC(=O)C1C2CCC(C1C(=O)O)O2,0.61774,0.4980768387009046,1 -O=Cc1ccco1,0.62445,0.12487,0.1111111111111111 -CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.628625,0.2199467364099138,1 -CN(C(=O)Nc1ccc(cc1)Cl)C,0.62925,0.02451483540622636,1 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.63528,0.1534580319280037,1 -OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.64063,0.060480564125465784,1 -COC(=O)c1ccc(cc1)C(=O)OC,0.64372,1.5232392628873108,1 -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.64597,0.03970697534428981,1 -CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.65432,0.18864749814004692,1 -CCCOC(=O)NCCCN(C)C.Cl,0.66747,3.1518592912026056,1 -CCCCOCC(OCC(O)C)C,0.67269,0.6057183370857274,1 -CC1OC(C)OC(C1)OC(=O)C,0.71759,0.1800567934233961,0.25 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.0974426146623003,1 -COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.75292,0.6802182167559607,1 -O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.75436,0.07580764763625997,1 -CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.75615,0.5003711558129528,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.760539,0.04573417513755395,1 -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.2888263884813736,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.77956,0.6536201858608215,1 -Clc1ccc(c(n1)C(=O)O)Cl,0.78125,0.42462576778303013,1 -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.5842969444450055,1 -ClCC[N+](C)(C)C.[Cl-],0.79079,3.3587364920090987,1 -COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.80523,0.13732812785699586,1 -CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241,0.1793367710559056,1 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,0.7131490150774492,1 -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.5468381897088649,1 -Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.84315,0.5422208204103196,1 -CCOC(=O)C1OC1(C)c1ccccc1,0.84854,0.13204668749013046,1 -COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.034281549897798795,1 -OCCn1c(C)ncc1[N+](=O)[O-],0.8764,0.11268411956938622,1 -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.24581610020027767,1 -COP(=O)OC,0.90869,0.1163372948750952,1 -OCCNc1ccc(cc1OCCO)N(=O)=O,0.94539,0.933026452183397,1 -O=N(=O)c1cccc2c1cccc2,0.95283,0.3348979055626918,1 -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.38148538585170594,1 -ClCCP(=O)(O)O,0.9723550000000001,2.415446889200535,1 -Oc1cccc2c1nccc2,0.98513,0.8658493400958024,1 -CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.99491,2.577485737503307,1 -Oc1noc(c1)C,0.99911,4.460800000000001,0.1 -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,1.01,0.35439817581861227,1 -ClCC[N+](C)(C)C,1.0602,0.769322382021074,1 -Clc1ccccc1,1.0661,0.09135478771308206,1 -O=C1CCCCCN1,1.1047,0.4043892593874615,1 -Cc1cc(C)nc(n1)Nc1ccccc1,1.1091,0.0737976978862917,1 -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.7821714373267393,1 -COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.1194,0.020676050303422566,1 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.1619199999999998,0.058943462141135015,1 -Oc1ccc(cc1Cl)C(C)(C)C,1.1697,0.06937930270229405,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.178,1.9742151147471259,1 -CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1888,1.0845014565361817,1 -CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894,0.8239881300986028,1 -OC(=O)Cc1cccc2c1cccc2,1.2057,0.2631460117991914,1 -OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093,0.9453956798919527,1 -C[N]1(C)CCCCC1,1.3134,1.1080940786579139,1 -OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3278,0.07542708343534506,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3412,0.28167672766944896,1 -Oc1ccc(c(c1)C(C)(C)C)O,1.3537,0.3585951109070325,1 -COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.3917,0.182692394567328,1 -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,1.4097,2.86894354722703,1 -O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.412,0.6222263909228765,1 -CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.5047,1.2476262846894939,1 -Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.5311,0.22682314364423445,1 -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.55095,0.049842003172590674,1 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.48345555649061533,1 -c1ccc(cc1)c1ccccc1,1.6212,0.19695607887005936,1 -NCC(c1ccc(cc1)O)O,1.6321,0.6606348605926128,1 -CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6865,0.1176637232985991,1 -ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.7435,0.3398943350894961,1 -O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.7528,1.1164855772875812,1 -CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.7985,1.0088143490618942,1 -COc1ccc(c(c1)OC)N,1.8018,1.1213631788509328,1 -CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874,0.7779135467595814,1 -CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.9137,0.40905762233234644,1 -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.17778111806150118,1 -Clc1ccc(cc1)Cl,2.0408,0.05668123713462514,1 -CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556,3.4207048541789407,1 -c1ccc(cc1)c1ccccc1OCC1CO1,2.2097,0.35478700957419773,1 -ClCC[N](C)(C)C,2.2428,0.6547382064094504,1 -COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.3023,0.06568205953408954,1 -CC=Cc1ccc(cc1)OC,2.3212,0.9863861428098205,1 -CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.27622277410511276,1 -COC(=O)c1ccccc1O,2.3661,0.4928865612021886,1 -CCOC(=O)C=C,2.4771,0.0902265031347979,1 -COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.507,0.12334128172020414,1 -COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233,0.6316622264895095,1 -C=Cc1ccccc1,2.7365,0.5364643979184449,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7557,0.2325225295230604,1 -CC(=C)C(=O)O,2.8807,9.313199999999998,0.14285714285714285 -CN(NC(=O)CCC(=O)O)C,3.0343,0.49949,0.13043478260869565 -Oc1ccccc1c1ccccc1,3.1197,0.7853299391125398,1 -Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.1273,1.314162575581675,1 -C[N+]1(C)CCCCC1.[Cl-],3.1805,0.37179235012225387,1 -CCc1ccccc1,3.29205,0.12357812396843722,1 -CC(c1ccccc1)C,3.2988999999999997,0.16550075538260078,1 -Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3388,1.0514727923982707,1 -CCCOC(=O)NCCCN(C)C,3.6119,0.7414484443986524,1 -CCOP(=O)O,3.6347,0.043636364714084296,1 -Oc1ccccc1,3.6552,0.7581555736232084,1 -[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6854,0.027507369804584878,1 -CC1CCC(C(C1)O)C(C)C,3.7948,16.0029013919712,1 -COc1ccc(cc1)N,3.8489,0.7567046658392361,1 -CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.0479,1.1516438052403521,1 -CCCOC(=O)c1cc(O)c(c(c1)O)O,4.0716,1.36948925973691,1 -CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.2306,2.0012821457781538,1 -COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.3084,0.2518085528685041,1 -Oc1ccc(nn1)O,4.4608,0.99911,0.1 -S=c1sc2c([nH]1)cccc2,4.4843,0.07001826504802523,1 -Clc1cc(N)c(c(n1)C(=O)O)Cl,4.8306,1.1577521052384814,1 -CNC(=N[N](=O)[O])NCC1COCC1,4.9008,0.13016999999999998,0.12 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.0877,0.22071260347039603,1 -OC(=O)CNCP(=O)(O)O,5.5597,0.7008374592406026,0.16666666666666666 -CCOc1ccc(cc1N)NC(=O)C,6.101,0.21020718396302843,1 -Nc1ccc(cc1)O,6.2863,0.8638880213771946,1 -NC(=S)NNC(=S)N,6.3038,0.009103354136383681,1 -NC(=O)c1cnccn1,6.4088,0.08617861868365052,1 -OC(=O)c1ccc(cc1N)N(=O)=O,6.5062,0.18151132215622945,1 -Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.7298,0.779643201282797,1 -ClCC(=O)c1ccc(cc1)NC(=O)C,7.4653,0.13907779981592758,1 -O=C1OC(=O)c2c1cccc2,8.0005,0.9639909247662849,1 -CCCOC(=O)c1ccc(cc1)O,8.3241,3.6389420029079838,1 -CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,0.3553695017839142,1 -O=C1CCCCC1,9.2722,0.2458123214419957,1 -OC(=O)C=CC(=O)O,9.3132,2.8807000000000005,0.14285714285714285 -COC(=O)c1ccc(cc1)O,9.8589,1.0578304662732887,1 -COC(=O)c1ccccc1C(=O)OC,10.3,0.8954401948549734,1 -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,10.508,0.33751000000000003,0.6216216216216216 -OCC(C1OC(=O)C(=C1O)O)O,13.07315,9.16523469965696,1 -OCCO,14.822,5.394518090354487,1 -CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,32.41761573263369,1 -[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,0.18626027910642426,1 -O=C1NS(=O)(=O)c2c1cccc2,19.663,0.20088345882784658,1 -CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,19.05448419710287,1 -CCOC(=O)c1ccccc1C(=O)OCC,19.956,0.6492927199585653,1 -OC(=O)c1ccccc1N,20.06,0.33773737981612734,1 -OCC(CO)O,74.739,1.2359643227930828,1 diff --git a/data/training-cv-2.id b/data/training-cv-2.id deleted file mode 100644 index 973b4af..0000000 --- a/data/training-cv-2.id +++ /dev/null @@ -1 +0,0 @@ -56d5ec552b72ed36c4000001 diff --git a/data/training-test-predictions.csv b/data/training-test-predictions.csv index c4433bf..286af74 100644 --- a/data/training-test-predictions.csv +++ b/data/training-test-predictions.csv @@ -1,127 +1,151 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Error,Dataset -OC(=O)CNCP(=O)(O)O,-0.7584883683692722,0.15438269350276548,0.9128710618720377,test-prediction -CC(OC(=O)Nc1cccc(c1)Cl)C,-0.36925297501043064,0.7676743793310599,1.1369273543414904,test-prediction -Oc1ccccc1c1ccccc1,-0.28207534976681126,-0.01976922853196994,0.2623061212348413,test-prediction -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,-0.20016624636310748,0.36611965774067295,0.5662859041037804,test-prediction -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,-0.18934992433919778,0.864443602601815,1.0537935269410128,test-prediction -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,-0.17788264326532469,0.04948619652120088,0.22736883978652556,test-prediction -ClCCP(=O)(O)O,0.01317015194810528,-0.4538112300621448,0.4669813820102501,test-prediction -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.08181233864107436,-0.16400668645347516,0.2458190250945495,test-prediction -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.13153778019143403,0.4713948052540537,0.33985702506261967,test-prediction -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.1399076639183564,1.1732646073329023,1.033356943414546,test-prediction -COC(=O)Nc1nc2c([nH]1)cccc2,0.14495892528589976,1.2479525782000307,1.1029936529141309,test-prediction -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.3241850105488455,1.1751427035266429,0.8509576929777973,test-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.34459526699145665,1.0781122436582589,0.7335169766668022,test-prediction -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.3475367308737387,0.49299024430549215,0.14545351343175345,test-prediction -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.3629004385826259,0.9517015670493274,0.5888011284667015,test-prediction -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.48674243602099465,1.0742882687501676,0.5875458327291729,test-prediction -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.49322784366936995,0.2893556252339079,0.20387221843546205,test-prediction -OC(=O)COc1ccc(cc1Cl)Cl,0.5107352376159197,1.380291198685192,0.8695559610692724,test-prediction +OC(=O)CNCP(=O)(O)O,-0.745051357794347,0.15438269350276548,0.8994340512971124,test-prediction +Oc1ccccc1c1ccccc1,-0.4941128329258674,-0.06947211940849923,0.42464071351736815,test-prediction +CC(OC(=O)Nc1cccc(c1)Cl)C,-0.36925297501043064,1.1530732651927855,1.522326240203216,test-prediction +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,-0.2923668466362255,0.9785967480578445,1.27096359469407,test-prediction +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,-0.20016624636310748,0.236516975197276,0.43668322156038347,test-prediction +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.04743064015554219,0.3813277364013723,0.4287583765569145,test-prediction +ClCCP(=O)(O)O,0.01317015194810528,-0.4238193903646712,0.4369895423127765,test-prediction +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.014905998457995392,0.6868164766138295,0.6719104781558342,test-prediction +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.08181233864107436,0.16431986928343678,0.08250753064236242,test-prediction +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.10690988899790645,0.45322047684016237,0.34631058784225593,test-prediction +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.1399076639183564,1.0873332541072178,0.9474255901888614,test-prediction +COC(=O)Nc1nc2c([nH]1)cccc2,0.14495892528589976,1.2087258028118624,1.0637668775259626,test-prediction +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.1903762584868273,0.943228211385862,0.7528519528990347,test-prediction +O=Cc1ccco1,0.2045023300575414,-1.8735472827377653,2.0780496127953065,test-prediction +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.27691392283721084,0.703417389222463,0.42650346638525216,test-prediction +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.3241850105488455,1.6401875148485898,1.3160025042997443,test-prediction +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.3305121940113845,0.30818110657405196,0.02233108743733253,test-prediction +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.34459526699145665,0.5596968237563603,0.21510155676490367,test-prediction +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.3475367308737387,0.6857109367844831,0.33817420591074443,test-prediction +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.3629004385826259,1.1217977592664181,0.7588973206837922,test-prediction +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,1.0439355516096207,0.6753996142833139,test-prediction +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.4823578716048226,1.0820341819196069,0.5996763103147843,test-prediction +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.49322784366936995,-0.2897752549055544,0.7830030985749243,test-prediction CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.5124727267156218,0.5304133888983616,0.01794066218273982,test-prediction -CNC(=O)Oc1cccc2c1cccc2,0.5255214895917043,1.0605998957326694,0.5350784061409651,test-prediction -Nc1nc(NC2CC2)nc(n1)N,0.535979488431033,0.8963713144624146,0.36039182603138153,test-prediction -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.5864152712755908,1.1332331123748547,0.5468178410992639,test-prediction -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.5918350597992886,1.5721411446204123,0.9803060848211237,test-prediction -CNC(=O)Oc1ccccc1OC(C)C,0.6305406884193396,1.3526097578976062,0.7220690694782665,test-prediction -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.6335399283045177,0.8049472914685383,0.1714073631640206,test-prediction -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.6579046622102105,1.2623269186180957,0.6044222564078852,test-prediction -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6687866205177715,0.7816580954141676,0.11287147489639615,test-prediction -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.6903704997330997,1.1017841163840243,0.4114136166509246,test-prediction -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6934790190863317,0.8648853255303647,0.17140630644403299,test-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6990959232648295,0.9298599322186998,0.23076400895387028,test-prediction -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.7134465170165842,1.2654783031434051,0.5520317861268209,test-prediction -COP(=O)(NC(=O)C)SC,0.7187847673886838,1.6953092365957305,0.9765244692070467,test-prediction -c1ccc(cc1)Nc1ccccc1,0.7370982373458622,0.3362725618846296,0.4008256754612326,test-prediction -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.7562924133382095,0.18579680458250042,0.5704956087557091,test-prediction -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.7637598179628551,1.4844748043669846,0.7207149864041296,test-prediction -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.8102570997584302,0.44317111566265793,0.36708598409577226,test-prediction -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.8165675546114508,1.201320491366129,0.38475293675467825,test-prediction -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.8215974362153047,0.6945716215853261,0.12702581462997853,test-prediction -Cc1cccc2c1n1cnnc1s2,0.8238389774355175,0.4728250919920115,0.351013885443506,test-prediction -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.8244012204816238,0.011977745272986173,0.8124234752086377,test-prediction -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8640764377019816,0.3719971080469845,0.4920793296549971,test-prediction -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8800878398672254,0.958754273278374,0.07866643341114865,test-prediction -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.8929820522371902,0.8744525928522409,0.01852945938494932,test-prediction -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.8935371162038789,1.2936228621164283,0.4000857459125494,test-prediction -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8951787961648487,0.8996209062777553,0.004442110112906517,test-prediction -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.0174100489993485,1.2630507705754388,0.2456407215760903,test-prediction -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.0248666645919495,1.105063711529437,0.08019704693748753,test-prediction -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0360328271872385,0.9656409574512117,0.07039186973602685,test-prediction -CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.0375833065542488,0.705546843577878,0.3320364629763708,test-prediction -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.0712884029059895,1.8130058964400477,0.7417174935340582,test-prediction -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0730045445647032,1.0366121380583353,0.03639240650636788,test-prediction -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.07620159602088,1.054439662809746,0.021761933211133844,test-prediction -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.112916569666931,1.1907225729885285,0.07780600332159748,test-prediction -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.1310207139253916,1.350436823352598,0.21941610942720646,test-prediction -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.13636788955756,1.522491073202985,0.3861231836454251,test-prediction -CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.1449627881453102,1.6896755415431852,0.5447127533978751,test-prediction -CCNc1nc(NC(C)C)nc(n1)Cl,1.1473611962004826,1.1020428683005805,0.04531832789990209,test-prediction -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.147770930510307,1.1003688838005337,0.04740204670977333,test-prediction -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.16083631708535,0.8534938829381996,0.30734243414715035,test-prediction -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1649961134920308,1.00298222521361,0.16201388827842078,test-prediction -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1715755542485882,0.9412142402334892,0.23036131401509896,test-prediction +CNC(=O)Oc1cccc2c1cccc2,0.5255214895917043,0.8254009748878012,0.29987948529609687,test-prediction +Nc1nc(NC2CC2)nc(n1)N,0.535979488431033,0.9686070500588264,0.43262756162779337,test-prediction +OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,1.2416479444313355,0.6895808100235158,test-prediction +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.5864152712755908,1.1407581033192413,0.5543428320436505,test-prediction +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.5918350597992886,2.171810153139391,1.5799750933401024,test-prediction +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.5949156754237579,0.3674566336355104,0.2274590417882475,test-prediction +CNC(=O)Oc1ccccc1OC(C)C,0.6305406884193396,1.5820363936965467,0.9514957052772071,test-prediction +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.6335399283045177,0.5753552036362214,0.05818472466829627,test-prediction +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.6579046622102105,1.21665358817366,0.5587489259634495,test-prediction +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6687866205177715,0.6493176831598555,0.019468937357915994,test-prediction +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.6716023589026847,0.1854507902361329,0.48615156866655185,test-prediction +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.6903704997330997,1.013175505224688,0.3228050054915883,test-prediction +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6934790190863317,0.6543538626604434,0.03912515642588832,test-prediction +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6990959232648295,0.7008246152489628,0.0017286919841332793,test-prediction +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.7134465170165842,1.0878910836538314,0.3744445666372471,test-prediction +Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.7618534935689649,1.5556807007468842,0.7938272071779193,test-prediction +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.7637598179628551,1.278533326602421,0.514773508639566,test-prediction +c1ccc(cc1)Nc1ccccc1,0.7838147697594608,0.2837974303929969,0.500017339366464,test-prediction +Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.8012879425395989,0.6916524121675287,0.10963553037207019,test-prediction +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.8165675546114508,1.1443840163643506,0.3278164617528998,test-prediction +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.8215974362153047,0.9725150158288198,0.15091757961351515,test-prediction +Cc1cccc2c1n1cnnc1s2,0.8238389774355175,0.6853394747624296,0.13849950267308786,test-prediction +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.8244012204816238,0.265724322686898,0.5586768977947258,test-prediction +c1scc(n1)c1nc2c([nH]1)cccc2,0.8266097485348047,1.1128365722588884,0.2862268237240837,test-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.8323812299293085,1.5562073001914274,0.7238260702621189,test-prediction +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.8442020296654076,1.2612976018500712,0.41709557218466364,test-prediction +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8640764377019816,0.312925121929004,0.5511513157729776,test-prediction +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8800878398672254,0.913496952598439,0.03340911273121361,test-prediction +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.8929820522371902,0.6976116825818255,0.1953703696553647,test-prediction +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8951787961648487,1.0241080125542377,0.12892921638938892,test-prediction +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.9198156615350678,0.5864494494660862,0.33336621206898154,test-prediction +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.9526861841846117,0.6516562504982248,0.30102993368638686,test-prediction +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.0174100489993485,1.33795747901944,0.32054743002009145,test-prediction +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.0248666645919495,1.138914120432807,0.11404745584085751,test-prediction +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0360328271872385,1.2082998171907204,0.1722669900034819,test-prediction +CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.0375833065542488,0.9658097048002399,0.07177360175400893,test-prediction +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.0440453166077193,0.8994326122848464,0.14461270432287288,test-prediction +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.070034717984175,1.2575268885189943,0.18749217053481937,test-prediction +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0730045445647032,1.2820717087308888,0.20906716416618565,test-prediction +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.112916569666931,1.2722676586264798,0.15935108895954886,test-prediction +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,1.130222820427892,0.8241705604257625,0.3060522600021294,test-prediction +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.1310207139253916,0.9841411449098482,0.14687956901554344,test-prediction +CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.1449627881453102,1.6432424060748672,0.498279617929557,test-prediction +CCNc1nc(NC(C)C)nc(n1)Cl,1.1473611962004826,1.0556089057967415,0.09175229040374111,test-prediction +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.147770930510307,1.0303932341643216,0.11737769634598538,test-prediction +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.16083631708535,1.0775135111845608,0.08332280590078911,test-prediction +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1649961134920308,1.1077009049615243,0.057295208530506514,test-prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1715755542485882,1.0217837902976892,0.149791763950899,test-prediction CSc1nnc(c(=O)n1N)C(C)(C)C,1.1726371897097654,-1.8735472827377653,3.0461844724475307,test-prediction -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1745924772260374,1.155127607771746,0.019464869454291378,test-prediction -O=C(C1=C(C)OCCS1)Nc1ccccc1,1.1761497473981843,0.7430031605958236,0.43314658680236073,test-prediction -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.1806206011079126,0.9762169118384528,0.20440368926945973,test-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.204123085861569,0.6810432102927948,0.5230798755687742,test-prediction -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2174242750644266,1.510622044469351,0.29319776940492437,test-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,1.7362288622063442,0.5150961079512628,test-prediction -COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2548939653344497,0.531089994976959,0.7238039703574908,test-prediction -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.280188271227964,1.4879183366228848,0.20773006539492078,test-prediction -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.2827069197448362,0.7698784228957987,0.5128284968490375,test-prediction -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.345446042594121,1.4210577809586775,0.07561173836455648,test-prediction -OC(=O)COc1ccc(cc1C)Cl,1.3619681642499644,0.8633533483342464,0.498614815915718,test-prediction -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.386909067965439,1.5084869728852761,0.12157790491983711,test-prediction -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.411773125869789,1.226880629510965,0.18489249635882388,test-prediction -c1scc(n1)c1nc2c([nH]1)cccc2,1.4146553780626454,1.0399192696833746,0.37473610837927085,test-prediction -CN(C(=S)SSC(=S)N(C)C)C,1.418984621598617,1.2920033130444633,0.1269813085541538,test-prediction -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4237162949891773,1.5936719030027997,0.16995560801362242,test-prediction -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.4432475594325607,0.8768102360543797,0.566437323378181,test-prediction -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.449984340853399,1.7637334994833176,0.3137491586299186,test-prediction -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.4554305260698461,1.2679948197425397,0.18743570632730644,test-prediction -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4662426584017179,1.0518898306054483,0.4143528277962696,test-prediction -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,1.4717648285027363,0.6514777160113843,0.820287112491352,test-prediction -CN1CN(C)CSC1=S,1.4859838195993507,1.2755359293250554,0.21044789027429522,test-prediction -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.530737774822598,0.9477681745415893,0.5829696002810087,test-prediction -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.5468761176844468,1.293547169313519,0.2533289483709278,test-prediction -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5497336697290072,1.644070270575037,0.0943366008460298,test-prediction -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.5534473004973242,0.8043032630422119,0.7491440374551123,test-prediction -CON(C(=O)Nc1ccc(cc1)Br)C,1.5797464954135645,1.2491815358354676,0.33056495957809684,test-prediction -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5893745854018753,0.8651382453884462,0.7242363400134291,test-prediction -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5947226210669956,0.782126626190015,0.8125959948769805,test-prediction -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.6308806632155042,1.556211673873761,0.07466898934174315,test-prediction -CNC(=O)ON=C(C(=O)N(C)C)SC,1.6507613373118732,1.5099371169192068,0.1408242203926664,test-prediction -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.6922125433461526,1.4943405426724623,0.19787200067369026,test-prediction -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.7008851163994632,1.3001211147648404,0.4007640016346228,test-prediction -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.723342922261923,1.4999600097770047,0.22338291248491826,test-prediction -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,1.730499539157225,2.489803579641869,0.7593040404846438,test-prediction -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.739337981479663,3.4390553445177963,1.6997173630381333,test-prediction -CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.7450328710979002,1.6184046632263422,0.12662820787155793,test-prediction -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.7666484723467257,2.5413700771556975,0.7747216048089718,test-prediction -N#Cc1c(Cl)cccc1Cl,1.7840159290380728,1.1151264683865039,0.668889460651569,test-prediction -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.7843888703871507,1.6992990134958452,0.08508985689130544,test-prediction -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.7998885403761986,1.8252300532835894,0.02534151290739084,test-prediction -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.8226655444942998,1.3353184579509492,0.4873470865433507,test-prediction -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.9104702234118585,1.23848425005109,0.6719859733607685,test-prediction -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,1.9296681814287735,2.5012890115318505,0.571620830103077,test-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.971062922929322,1.562630009250504,0.40843291367881784,test-prediction -CCCSP(=O)(SCCC)OCC,1.997013659143215,1.954798560696189,0.04221509844702598,test-prediction -COP(=O)(OC=C(Cl)Cl)OC,2.011905013931404,1.6053043967728164,0.40660061715858764,test-prediction -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.0557292560677216,2.253860229839236,0.19813097377151445,test-prediction -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.086832774211438,1.5660889737573997,0.5207438004540381,test-prediction -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.119602942245447,1.5365907266689827,0.5830122155764643,test-prediction -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1221450940410347,1.6500552332029335,0.4720898608381012,test-prediction -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.170831362029858,1.2418068298816163,0.9290245321482415,test-prediction -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.2700099715097792,1.5064554200249727,0.7635545514848066,test-prediction -CNC(=O)Oc1cccc2c1OC(C2)(C)C,2.276700340769475,1.3489399452679947,0.9277603955014802,test-prediction -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.30671720992754,2.5148781073340793,0.2081608974065392,test-prediction -COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.3299703776416365,1.9924274982720558,0.3375428793695807,test-prediction -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.4732602189766197,1.4733094124528425,0.9999508065237772,test-prediction -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.5625231383014864,1.9610895165636641,0.6014336217378222,test-prediction -COP(=O)(SC)N,2.6724970059294546,0.42855597476560947,2.2439410311638452,test-prediction -CSc1ccc(cc1C)OP(=S)(OC)OC,2.7913436994927525,2.281560920619357,0.5097827788733955,test-prediction -CNC(=O)CSP(=S)(OC)OC,2.962374330085281,1.9608363803882285,1.0015379496970525,test-prediction -CCOP(=O)(SC(CC)C)SC(CC)C,3.0598482394569304,1.7315520085651797,1.3282962308917508,test-prediction -CCOP(=S)(SCSC(C)(C)C)OCC,3.5709705331517814,2.1682185684155204,1.402751964736261,test-prediction -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8661251994963206,1.8561784986026582,2.0099467008936625,test-prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1745924772260374,1.0724123752376615,0.1021801019883759,test-prediction +O=C(C1=C(C)OCCS1)Nc1ccccc1,1.1761497473981843,0.7478164262737191,0.4283333211244652,test-prediction +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.182467683028378,1.249914339767283,0.06744665673890493,test-prediction +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.204123085861569,0.7864702288263887,0.4176528570351803,test-prediction +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.2121139742688225,0.9820781435045899,0.23003583076423262,test-prediction +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2174242750644266,1.096618877218992,0.12080539784543465,test-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,1.8766268972456839,0.6554941429906025,test-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,1.6797958549878218,0.45459009672693784,test-prediction +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.2544489954403404,1.3006467527522214,0.04619775731188103,test-prediction +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,1.2578957329638771,0.6463840565739597,0.6115116763899174,test-prediction +COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2698758559694194,0.514480835809533,0.7553950201598865,test-prediction +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.2716218656999372,1.3434209323845503,0.07179906668461311,test-prediction +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.2827069197448362,1.13368748425637,0.1490194354884662,test-prediction +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.283689342200183,1.5236637861191598,0.23997444391897682,test-prediction +COP(=O)(NC(=O)C)SC,1.2918419668114822,2.4180798642562955,1.1262378974448133,test-prediction +CN(C(=S)SSC(=S)N(C)C)C,1.3202996191280358,1.2718291330278837,0.048470486100152144,test-prediction +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.345446042594121,1.0300471018332282,0.3153989407608928,test-prediction +OC(=O)COc1ccc(cc1C)Cl,1.3619681642499644,0.9759314070245804,0.386036757225384,test-prediction +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.386909067965439,1.4061963092774825,0.019287241312043513,test-prediction +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.411773125869789,1.3113128340505698,0.10046029181921923,test-prediction +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4237162949891773,1.2131154591613267,0.2106008358278506,test-prediction +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.4432475594325607,0.7184758109657587,0.7247717484668019,test-prediction +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.4554305260698461,1.2130848119724722,0.24234571409737393,test-prediction +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4662426584017179,1.1434836617588926,0.32275899664282526,test-prediction +CN1CN(C)CSC1=S,1.4859838195993507,1.3901258275329742,0.09585799206637646,test-prediction +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,1.5359130396208096,1.0349834210607576,0.500929618560052,test-prediction +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.5468761176844468,0.9262402303982334,0.6206358872862133,test-prediction +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5497336697290072,1.2134815145425233,0.3362521551864839,test-prediction +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.5534473004973242,0.93495236632003,0.6184949341772942,test-prediction +CON(C(=O)Nc1ccc(cc1)Br)C,1.5797464954135645,1.2975490068306146,0.2821974885829499,test-prediction +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,1.5826913481762692,0.4051251678779314,1.1775661802983377,test-prediction +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5893745854018753,1.0301260002061015,0.5592485851957738,test-prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5947226210669956,1.1490720019645242,0.4456506191024714,test-prediction +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004820295651263,1.239150635896104,0.36133139366902234,test-prediction +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.6308806632155042,1.3064822087868138,0.3243984544286904,test-prediction +COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,1.6343809977454966,1.1190616977056325,0.5153193000398641,test-prediction +CNC(=O)ON=C(C(=O)N(C)C)SC,1.6507613373118732,1.3656995348664795,0.2850618024453937,test-prediction +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.6922125433461526,1.3692515028880472,0.32296104045810536,test-prediction +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.7008851163994632,1.2927161434173327,0.4081689729821305,test-prediction +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.723342922261923,1.9630008199986564,0.2396578977367334,test-prediction +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,1.730499539157225,2.413653746290951,0.6831542071337258,test-prediction +CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.7450328710979002,1.267562317505851,0.47747055359204915,test-prediction +CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.750413334955077,-0.20809368117856056,1.9585070161336375,test-prediction +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.764850463526756,1.2569675337736546,0.5078829297531013,test-prediction +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.7666484723467257,1.8346704321979093,0.06802195985118353,test-prediction +N#Cc1c(Cl)cccc1Cl,1.7840159290380728,1.1529916689243072,0.6310242601137657,test-prediction +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.7843888703871507,1.9216496432112975,0.13726077282414684,test-prediction +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.7998885403761986,1.4308682416349938,0.3690202987412048,test-prediction +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.8226655444942998,1.2661689762311037,0.5564965682631962,test-prediction +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.9104702234118585,0.9555087468290272,0.9549614765828313,test-prediction +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.910554141726166,3.4336774615265644,1.5231233198003984,test-prediction +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,1.9296681814287735,2.5070559766231733,0.5773877951943998,test-prediction +CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.9613055593086137,1.0494214464090237,0.91188411289959,test-prediction +CCCSP(=O)(SCCC)OCC,1.997013659143215,2.5357669406465355,0.5387532815033205,test-prediction +COP(=O)(OC=C(Cl)Cl)OC,1.997268865188937,1.1512138847776379,0.8460549804112991,test-prediction +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.0557292560677216,1.5226767796193754,0.5330524764483462,test-prediction +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.086832774211438,1.933211114418962,0.15362165979247577,test-prediction +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.119602942245447,1.696641425222377,0.42296151702307005,test-prediction +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1221450940410347,1.40212625152401,0.7200188425170246,test-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.138294674164148,1.2403405557850922,0.897954118379056,test-prediction +COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,2.1661965219008414,1.2025744410763706,0.9636220808244709,test-prediction +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.170831362029858,1.220786094366464,0.9500452676633939,test-prediction +CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,2.2516879065790425,1.3245927261925485,0.927095180386494,test-prediction +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.2700099715097792,1.8045586610698172,0.465451310439962,test-prediction +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.305860052357369,2.1331244085202665,0.1727356438371026,test-prediction +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.30671720992754,2.5370853789043424,0.23036816897680223,test-prediction +COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.3299703776416365,2.2063932468534806,0.12357713078815591,test-prediction +CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,2.3820356307764845,1.5959698109465077,0.7860658198299768,test-prediction +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.4732602189766197,1.7484839689961846,0.7247762499804351,test-prediction +COP(=O)(SC)N,2.687209307853558,0.7436366109764917,1.9435726968770664,test-prediction +CSc1ccc(cc1C)OP(=S)(OC)OC,2.689282029336228,2.004249716611967,0.6850323127242612,test-prediction +CNC(=O)CSP(=S)(OC)OC,2.962374330085281,2.268678893595188,0.6936954364900929,test-prediction +CCOP(=O)(SC(CC)C)SC(CC)C,3.0598482394569304,2.200887468364333,0.8589607710925975,test-prediction +CCSCSP(=S)(OCC)OCC,3.211485180279816,2.886630583396236,0.3248545968835801,test-prediction +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,3.558351987474352,1.593495703134369,1.964856284339983,test-prediction +CCOP(=S)(SCSC(C)(C)C)OCC,3.5709705331517814,2.3160763737981735,1.2548941593536078,test-prediction +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8661251994963206,1.5584218524326543,2.3077033470636663,test-prediction diff --git a/data/training-test-predictions.id b/data/training-test-predictions.id index 7234d5e..ea9cae2 100644 --- a/data/training-test-predictions.id +++ b/data/training-test-predictions.id @@ -1 +1 @@ -58a1858ea8ae8b04f131b584 +58a1e085a8ae8b4555a6322f diff --git a/data/training.csv~ b/data/training.csv~ deleted file mode 100644 index b788ab5..0000000 --- a/data/training.csv~ +++ /dev/null @@ -1,999 +0,0 @@ -SMILES,LOAEL,Dataset -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/data/training.json b/data/training.json deleted file mode 100644 index 10b52ac..0000000 --- a/data/training.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "species": "Rat", - "endpoint": "Lowest observed adverse effect level (LOAEL)", - "unit": "mmol/kg_bw/day" -} diff --git a/data/training_log10-cv-0.csv b/data/training_log10-cv-0.csv index 6e0ab8b..dcdd3b9 100644 --- a/data/training_log10-cv-0.csv +++ b/data/training_log10-cv-0.csv @@ -1,610 +1,632 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high -CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.5307740959083627,-1.2981322917796099,-3.4627865539316303,0.40123836211490493 -CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.512714164600583,-1.2234180569052944,-3.1810724347862798,0.15564410558511366 -OCC(C1OC(=O)C(=C1O)O)O,-0.9621435906796683,-1.0921270756293922,-3.776182992163612,1.8518958108042753 -CC1CCC(C(C1)O)C(C)C,-0.9493952282383763,-0.5791888919086445,-2.897045254048865,0.9982547975721122 -OCC(CCl)O,-0.9132277483131674,1.28425735093239,-2.1468041415080488,0.3203486448817139 -CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,-0.878131679479195,0.47171335503894035,, -OCCO,-0.8201710957149932,-1.1709068089307477,-4.140304415932159,2.4999622245021733 -NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.7241172900528751,0.5145909236774223,, -CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.47182656732398665,0.29065370490612896,-2.4838550895571396,1.5402019549091666 -CCCOC(=O)NCCCN(C)C.Cl,-0.46062329465797913,0.17556824925514547,-1.8808023118565351,0.9595557225405769 -CCCOC(=O)c1ccc(cc1)O,-0.44356300255864367,-0.9203372888854956,-2.6658523727050976,1.7787263675878102 -CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.40822430444526414,0.00221620394895718,-2.029747966854804,1.2132993579642761 -OC(=O)c1ccc(cc1N)N(=O)=O,-0.19910655662540233,-0.8133274093241547,-1.7603650164892501,1.3621519032384453 -CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.19257554754059386,-0.3335681749239878,-2.088957882799233,1.7038067877180452 -ClCC[N+](C)(C)C.[Cl-],-0.18682691627637882,0.10193883123023993,-1.1112453501760684,0.7375915176233108 -COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,-0.18294303198225897,0.22228326139037405,-1.2586428426193794,0.8927567786548616 -COC(=O)c1ccccc1O,-0.1666542417109494,-0.3740330955456876,-1.8566271714767273,1.5233186880548286 -CC1OC(C)CN(C1)C1CCCCCCCCCCC1,-0.1648404341601297,0.3159000388714622,, -CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.15576277053121462,-0.6097651056927426,-2.3191062791162103,2.007580738053781 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.1365424899512777,0.08181233864107436,-1.4400919790761364,1.167006999173581 +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,-1.1169311570872407,-0.1491266997426143,-2.6138305903657875,0.37996827619130635 +CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,-0.9579675172771182,0.47171335503894035,, +OCC(CO)O,-0.9062377588079469,-1.8735472827377653,-1.7701674200881121,-0.04230809752778164 +OCC(CCl)O,-0.778733732952456,1.28425735093239,-1.904522212887338,0.3470547469824261 +NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.670555483516301,0.5145909236774223,-2.0608436396357845,0.7197326726031823 +CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.5199215008263097,-1.2981322917796099,-2.212679901470192,1.1728368998175722 +CC1CCC(C(C1)O)C(C)C,-0.5110166235457795,-0.5791888919086445,-1.9633142777649195,0.9412810306733607 +CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.4912406155922292,0.29065370490612896,-2.513957664983351,1.5314764337988929 +CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.47757723855769485,-1.2234180569052944,-2.427865057125161,1.4727105800097715 +ClCCP(=O)(O)O,-0.4173888545330251,0.01317015194810528,-1.0184892563029004,0.18371154723685024 +Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,-0.37926156432046315,0.26105304667829976,-1.6125274986232234,0.8540043699822972 +Nc1ccc(c(c1)N)O,-0.35755973694068327,0.6959836634792338,-1.7526686168338865,1.0375491429525199 +CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.3298808418360115,-0.3335681749239878,-2.074956380010451,1.4151946963384279 +CCCOC(=O)c1ccc(cc1)O,-0.3287870078519403,-0.9203372888854956,-2.3361878555337463,1.6786138398298658 +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,-0.31054296820064653,0.49322784366936995,-1.7104538227816461,1.0893678863803533 +C[N]1(C)CCCCC1,-0.30661922216034493,-0.11839701195157529,-1.399960965565957,0.7867225212452671 +ClCC[N+](C)(C)C.[Cl-],-0.2952320118521809,0.10193883123023993,-1.170803382853849,0.5803393591494874 +CCOC(=O)c1ccccc1C(=O)OCC,-0.22655931006693247,-1.300073495267144,-1.7431639796793958,1.2900453595455308 +Oc1ccccc1,-0.18556052513070342,-0.5629111450476486,-1.7563638924284781,1.3852428421670715 +CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.1692523879295212,0.00221620394895718,-2.048359517357263,1.7098547414982204 O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,-0.1338986430338923,-0.24373236455264888,, -NC1=C(Cl)C(=O)c2c(C1=O)cccc2,-0.13018476739291562,1.8563607647254567,-1.7637444470871544,1.503374912301323 -COC(=O)c1ccc(cc1)O,-0.12181039607258057,-0.9938284615355355,-1.9109102984364685,1.6672895062913076 -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,-0.11537224507394273,-0.1491266997426143,-2.551575291008415,2.3208308008605294 -CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,-0.10778365718946104,-0.6072297750805989,-1.628758077795322,1.4131907634163998 -CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],-0.10755761235062544,0.7526160071097443,-1.621621978084756,1.4065067533835052 -COC(=O)c1ccc(cc1)C(=O)OC,-0.10343903748331498,0.19130299738850176,-2.035766336942347,1.828888261975717 -C[N]1(C)CCCCC1,-0.08116299925115689,-0.11839701195157529,-1.4387265481334917,1.2764005496311779 -OCC(CO)O,-0.07812595985782789,-1.8735472827377653,-1.314400827376109,1.1581489076604532 -OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.06919881521061474,-0.08253405287271362,-0.773507634037749,0.6351100036165195 -COC(=O)c1ccccc1C(=O)OC,-0.06159289454936534,-1.0128372247051722,-1.8408385232423754,1.7176527341436447 -CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,-0.03809463514472444,-0.1774499209718248,-1.731383592387369,1.6551943220979202 -O=C1OC(=O)c2c1cccc2,-0.026206508671879403,-0.9031171295488665,-2.0776540947357285,2.0252410773919696 -CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,-0.025952146278634403,-0.07509896249967626,-1.448688372426167,1.3967840798688984 -COc1ccc(c(c1)OC)N,-0.010925433498688908,-0.2557065825826247,-1.6692151490047622,1.6473642820073842 -CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],-0.0074087833431856764,-0.07532793416325864,-1.2981908994270235,1.283373332740652 -CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,0.0021577489804009004,-0.6264019650606861,-1.5225908131830221,1.5269063111438241 -Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.003977861762292728,0.26105304667829976,-1.510170886247534,1.5181266097721196 -CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.028214631647333954,0.1213920435061682,-1.932516646936166,1.988945910230834 -Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.03389015242268417,-0.5235904048292048,-1.4126867126812257,1.4804670175265942 -OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.034694204471945905,1.6296719922204896,-1.0955840671688504,1.164972476112742 -CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.03542816244878158,0.742513420926119,-1.178749935659164,1.249606260556727 -CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.037140975553525274,1.5677685143097857,-1.652680029071266,1.7269619801783165 -OCCNc1ccc(cc1OCCO)N(=O)=O,0.03836234715506981,0.024388995821753138,-1.6087413581313406,1.6854660524414802 -Nc1ccc(c(c1)N)O,0.04739725968877034,0.6959836634792338,-1.2460068657255565,1.3408013851030973 -COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.0476755718891998,1.5156004979460933,-1.4970849164186415,1.5924360601970409 -CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.048033422193384134,-0.2818738568701229,-2.190425786433464,2.286492630820232 -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.04948619652120088,-0.17788264326532469,-1.586211556559519,1.6851839496019205 -N#CCNC(=O)c1cnccc1C(F)(F)F,0.049611058677102526,0.7157046517694734,-1.8266114098079063,1.9258335271621114 -CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.05246087176868694,0.6595162253742823,-1.131248579899689,1.236170323437063 -OC(=O)c1ccccc1N,0.05643320480548902,-1.3023309286843994,-1.526122303394269,1.638988713005247 -CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.05830093787667734,-0.2291345059654671,-1.2709015558846812,1.3875034316380357 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.06629760444879124,-0.07114529045108281,-1.3179886104283784,1.450583819325961 -Oc1ccccc1,0.07050185841236689,-0.5629111450476486,-1.6341006825315043,1.775104399356238 -CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.07619605000041701,1.2405588028663024,-1.493328720161574,1.645720820162408 -CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.08357217987972376,1.050863812602303,-1.13600635940278,1.3031507191622276 -CSC(=O)c1cccc2c1snn2,0.08504780042595991,0.33646868040700656,-1.6204146102493995,1.7905102111013191 -COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.08848086925896423,0.829269030662141,-1.6840895001804717,1.8610512386984002 -COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.09292930520396048,1.8865580460346785,-1.4119871893183737,1.5978457997262945 -CC=Cc1ccc(cc1)OC,0.09574327433896582,-0.3657125618924928,-1.404923830123364,1.5964103788012958 -CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],0.09914520924094444,-0.2727695865517595,-0.3339924221452756,0.5322828406271645 -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.10890095615166828,0.3475367308737387,-1.518625278796869,1.7364271911002056 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.11132288314840422,1.4860902121726176,-0.9105796929847444,1.1332254592815527 -Oc1ccccc1c1ccccc1,0.11297964974066926,-0.28207534976681126,-1.266380174532465,1.4923394740138034 -CCCOC(=O)NCCCN(C)C,0.11361097838122569,-0.557735717818272,-1.1466304447643543,1.3738524015268059 -Nc1ccc(cc1)O,0.11701911859508612,-0.7983951029360405,-1.3273903082948,1.5614285454849723 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.12251354220304506,0.5521445556544645,-1.07083515874169,1.31586224314778 -COc1ccc(cc1)N,0.1250658791822209,-0.5853366276411315,-1.4062667957154513,1.6563985540798933 -CC(OC(=O)Nc1ccccc1)C,0.1285994615787598,0.7909678031634652,-1.4237014563566388,1.6809003795141584 -COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.13877074326814817,0.3014732021092552,-1.2723595227270543,1.5499010092633507 -ClCC[N+](C)(C)C,0.14694704557802768,-0.025387799890407722,-1.1761145508212574,1.4700086419773128 -Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.15132699897106117,-0.8280021578068849,-0.84763812621826,1.1502921241603823 -CCCCOCC(OCC(O)C)C,0.16042521252454411,0.17218502835569832,-1.3913432846128053,1.7121937096618938 -Clc1cc(N)c(c(n1)C(=O)O)Cl,0.1873284794354778,-0.6840010770259624,-1.4156268479796394,1.7902838068505948 -ClCC[N](C)(C)C,0.20222805026131566,-0.3507905474264569,-1.2404823222970176,1.6449384228196489 -COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.2047803381533613,0.7609258617641064,-1.2305509436576656,1.6401116199643881 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.21331931928949213,-0.7065214948994436,-1.1800652965863836,1.606703935165368 -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.2138285536572575,0.8244012204816238,-1.487761455575354,1.915418562889869 -COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.22249151847823279,0.12325116643447916,-1.528411256952977,1.9733942939094427 -CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.22269685008166173,1.253093479525902,-1.1763268961508113,1.6217205963141348 -[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.22527678960342915,0.8854890951511256,, -Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.23590340563421372,0.074095155651381,-1.5289814295981818,2.0007882408666093 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.24504081162859925,0.10815045306512698,-1.0694287329933596,1.5595103562505583 -CCOC(=O)c1ccccc1C(=O)OCC,0.24843823646660249,-1.300073495267144,-1.428637069587704,1.925513542520909 -c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.2533880186223485,3.066963437904847,-1.40448967768349,1.911265714928187 -CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.2553813301554715,1.1520080543334354,-0.8267356234109244,1.3374982837218674 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.26228559352183484,1.2548939653344497,-0.9173549846694193,1.4419261717130891 -O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.2649283116361037,-0.14983469671578495,-1.1598929036049666,1.6897495268771738 -CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,0.26509958909224546,-0.9503599855766129,-1.3716113339892435,1.9018105121737343 -Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.26824844577884926,1.4216129602890024,-1.1452269139550892,1.6817238055127877 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.27317980117640916,0.4613885686555222,-0.9852187447226405,1.5315783470754587 -C[N+]1(C)CCCCC1.[Cl-],0.28288430314292345,-0.45648377111502847,-0.5662643259291775,1.1320329322150244 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.28326276292267455,-0.4402319362267889,-1.008013109752096,1.574538635597445 -OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.2980590703486506,-0.12313266431090161,, -Oc1cccc2c1nccc2,0.3021492402334373,0.00650645523101598,-0.9655536611423974,1.5698521416092721 -Clc1ccc(c(n1)C(=O)O)Cl,0.30336819651294866,0.10720996964786836,-1.3423131853880297,1.949049578413927 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.3080668580443184,-0.12749354475678243,-1.0089805780484178,1.6251142941370547 -Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.31142889101745475,-0.49516954484866715,-1.30959638008194,1.9324541621168494 -CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.312267342316335,1.0968340181230818,-0.7292554876029592,1.3537901722356294 -c1ccc(cc1)c1ccccc1OCC1CO1,0.31845363095507717,-0.3443333156812774,-0.9432099596845116,1.580117221594666 -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.3201125914724233,0.8102570997584302,-1.525155842775321,2.1653810257201678 -OC(=O)C1C2CCC(C1C(=O)O)O2,0.3229063167433658,0.20919427624554426,-0.11457086229922708,0.7603834957859587 -NCC(c1ccc(cc1)O)O,0.32480705588441366,-0.21274676478407128,-1.1544688266254846,1.8040829383943118 -OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.33341122770900367,3.207356212694859,-1.5131858930601032,2.1800083484781103 -c1ccc(cc1)Nc1ccccc1,0.33627256188462973,0.7370982373458622,-1.4357258111811522,2.1082709349504114 -CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.3470427714704415,1.4183119750954112,-1.0255576819494672,1.71964322489035 -CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.36007303776678656,0.8090077671685814,-0.9563892867764371,1.6765353623100103 -COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.3610415416092297,0.9853114881276623,-1.1735409105359065,1.8956239937543657 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.3661196577406727,-0.20016624636310748,-1.5989464260519013,2.331185741533247 -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.3697172288681227,0.49322784366936995,-1.3657756612641603,2.1052101190004056 -OC(=O)C(Cl)(Cl)C,0.3698070716701861,0.5808563566408473,, -CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.383118955790568,1.6306542448653294,-1.5213538348631497,2.2875917464442854 -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.3864001262134351,0.7562924133382095,-1.0582866410075862,1.8310868934344564 -[O-][N+](=O)c1cnc(n1C)C,0.38692876000632725,0.9735075929471604,-0.6205938837623025,1.3944514037749571 -CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.38748727588242626,1.9724057881737742,-1.2029089341011852,1.977883485866038 -COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.3915948029682643,0.5244304978725236,-0.9904938592307035,1.7736834651672322 -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,0.3959285058698657,0.9925936484963287,, -COc1c(Cl)ccc(c1C(=O)O)Cl,0.40452764547063924,0.28377121583005716,-1.217047785717438,2.0261030766587167 -CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.4157018478155975,0.0840200858597756,-1.119394397190412,1.950798092821607 -Nc1ccc(c(c1)N(=O)=O)N,0.4260081937689943,0.24556756610630756,-1.428265674429326,2.2802820619673145 -N=C(NC(=N)N)NCCc1ccccc1,0.4262739598467338,0.4489771869661306,-1.021076014345553,1.8736239340390206 -COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.42725662277363746,2.197760066703943,-1.0443609229008382,1.898874168448113 -COP(=O)(SC)N,0.42855597476560947,2.6724970059294546,, -NCCNc1cccc2c1cccc2,0.43683712490495025,0.37248052866231735,-1.0538331413888664,1.927507391198767 -C=Cc1ccccc1,0.4384303818029781,-0.43719545247852387,-1.4894664721376163,2.3663272357435727 -O=N(=O)c1cccc2c1cccc2,0.44535623550600095,0.020984577481043508,-1.103810614068194,1.994523085080196 -Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.4549028353926331,0.6485515770908835,-1.1087064977810224,2.018512168566289 -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.4648769600227409,0.13153778019143403,-0.2417287986409632,1.1714827186864452 -Cc1cccc2c1n1cnnc1s2,0.4728250919920116,0.8238389774355175,-0.7757837643876657,1.721433948371689 -CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.47652485034987563,0.5209576284133699,-1.2400834770146796,2.1931331777144307 -O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.48161014611528236,0.6898804626531899,-1.091696657934718,2.054916950165283 -Oc1ccc(c(c1)C(C)(C)C)O,0.48351731891375316,-0.1315224289130697,-1.1398011259803003,2.1068357638078066 -CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.4918607445152038,0.6330356796840821,-0.988434274212708,1.9721557632431157 -Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.5050525381756252,0.926061809364747,-0.9588653818284958,1.9689704581797463 -ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.5053513126214413,0.6765828786495807,-1.0080717926879996,2.0187744179308824 -O=C1CCCCCN1,0.5133881425957181,-0.04324435400848393,-2.180101360563663,3.2068776457550996 -COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.525219512900829,0.26235420943811166,-0.9896186763211041,2.040057702122762 +NC1=C(Cl)C(=O)c2c(C1=O)cccc2,-0.12472571410424296,1.8563607647254567,-1.8115506034504192,1.562099175241933 +OCCNc1ccc(cc1OCCO)N(=O)=O,-0.1221755892895562,0.024388995821753138,-2.0521494047443087,1.8077982261651961 +OCC(C1OC(=O)C(=C1O)O)O,-0.12053503615817701,-1.0921270756293922,-3.228362513753621,2.987292441437267 +CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.11526371285981032,-0.6097651056927426,-2.236773409433458,2.0062459837138373 +c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,-0.10574683247856029,3.066963437904847,-1.759822678027733,1.5483290130706127 +CCCOC(=O)NCCCN(C)C.Cl,-0.08969326535704662,0.17556824925514547,-1.1713953356878066,0.9920088049737135 +CCCOC(=O)NCCCN(C)C,-0.04738154517305664,-0.557735717818272,-1.3712586369283273,1.276495546582214 +OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.042448149341336214,-0.08253405287271362,-0.7658061364308915,0.680909837748219 +Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,-0.01613304894482986,-0.5235904048292048,-1.6233923260478333,1.5911262281581735 +CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,-0.012105752410010098,-0.6264019650606861,-1.3409257808531927,1.3167142760331725 +COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,-0.009823965813735663,0.7609258617641064,-1.4877060976727572,1.468058166045286 +OC(=O)c1ccc(cc1N)N(=O)=O,-0.009707605082735604,-0.8133274093241547,-1.6488092827841763,1.629394072618705 +COC(=O)c1ccccc1C(=O)OC,0.008220124104705582,-1.0128372247051722,-1.7514495344418053,1.7678897826512163 +CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,0.02328644970887583,-0.07509896249967626,-1.3382621358378763,1.384835035255628 +Nc1ccc(cc1)O,0.03057310644826953,-0.7983951029360405,-1.582434429723119,1.643580642619658 +OCCO,0.04346876394221359,-1.1709068089307477,-2.2778713268469755,2.364808854731403 +Oc1cccc2c1nccc2,0.0490381387442141,0.00650645523101598,-1.3195609191151616,1.4176371966035897 +CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.05342038050399703,1.050863812602303,-0.8490915314846208,0.9559322924926148 +Oc1ccccc1c1ccccc1,0.0690475760919076,-0.4941128329258674,-1.282278817626588,1.4203739698104032 +ClCC[N+](C)(C)C,0.07767527643281072,-0.025387799890407722,-1.3333457870834216,1.4886963399490432 +CSC(=O)c1cccc2c1snn2,0.09283800601953326,0.33646868040700656,-2.0046427198273933,2.19031873186646 +ClCC[N](C)(C)C,0.0936473646915286,-0.3507905474264569,-0.9952714409569527,1.1825661703400099 +CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,0.09600310848810122,-0.6072297750805989,-1.3922788171149045,1.584285034091107 +CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.10322152911956309,0.7526160071097443,-1.2554052282388595,1.4618482864779856 +CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],0.10630467305329055,-0.07532793416325864,-1.3810509548853838,1.593660300991965 +COC(=O)c1ccc(cc1)C(=O)OC,0.11351771847159559,0.19130299738850176,-1.5349501166903883,1.7619855536335796 +COc1ccc(c(c1)OC)N,0.11735141311505679,-0.2557065825826247,-1.4357158794438791,1.6704187056739928 +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.1193048045659067,0.6716023589026847,-1.426445803104136,1.6650554122359493 +OC(=O)c1ccccc1N,0.11952875280165408,-1.3023309286843994,-1.4356891526072602,1.6747466582105681 +CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.12113435735205501,-0.1774499209718248,-1.7296238251040714,1.9718925398081812 +CC=Cc1ccc(cc1)OC,0.12846084593695042,-0.3657125618924928,-1.2222994360896535,1.4792211279635545 +OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.13018170562405904,3.207356212694859,-1.8318643496933729,2.092227760941491 +CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.13520239633462008,-0.2291345059654671,-1.3796592952999496,1.6500640879691897 +CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.13903977589639965,0.742513420926119,-1.087829304265028,1.3659088560578274 +CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.14165090015059692,1.1520080543334354,-0.9324944568513048,1.2157962571524987 +OC(=O)CNCP(=O)(O)O,0.15438269350276548,-0.745051357794347,, +C[N+]1(C)CCCCC1.[Cl-],0.15553679795671363,-0.45648377111502847,-1.1178701625529068,1.4289437584663343 +COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.15557366318731883,1.5156004979460933,-1.2103801278094528,1.5215274541840904 +CN1CCC(CC1)C1CCN(CC1)C,0.1588423308553826,1.8027121763991545,-0.7961474370069334,1.1138320987176986 +COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.163954262505097,-0.6343160172184156,-1.4177560741555941,1.745664599165788 +OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.16707046560396016,1.6296719922204896,-1.0132999000240805,1.3474408312320008 +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.16889427740692142,0.08181233864107436,-1.159924904629225,1.497713459443068 +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.18107687351955418,0.8640764377019816,-0.9906512501208339,1.3528049971599423 +CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.18172717825841667,1.5677685143097857,-1.2711935684009616,1.634647924917795 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.1834070799648669,0.4613885686555222,-1.0809160910362192,1.4477302509659529 +COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.1884365807830142,0.22228326139037405,-1.3384119986209206,1.715285160186949 +COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.1917730616461069,1.8865580460346785,-1.1502546440025854,1.533800767294799 +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.19371509559751215,0.8244012204816238,-1.6097586506079546,1.997188841802979 +COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.21651819368281608,0.829269030662141,-1.7647225892128569,2.197758976578489 +N#CCNC(=O)c1cnccc1C(F)(F)F,0.2230573965252829,0.7157046517694734,-1.5410907588512741,1.98720555190184 +O=C1CCCCC1,0.22324119291416336,-0.9671827907251261,-1.5771486267798727,2.0236310126081993 +COC(=O)c1ccc(cc1)O,0.22655478734597315,-0.9938284615355355,-1.6433733952475889,2.0964829699395353 +OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.22885960494518706,-0.12313266431090161,-1.5317992642887095,1.9895184741790835 +Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.24038233999170489,-0.8280021578068849,-0.8208302009248138,1.3015948809082236 +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.25129228328894937,-0.20016624636310748,-1.643113702632724,2.1456982692106226 +CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.2636495045555825,1.2405588028663024,-1.3169861772923237,1.8442851864034886 +c1ccc(cc1)Nc1ccccc1,0.27178346214108795,0.7838147697594608,-1.7043796133283486,2.2479465376105248 +CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.2909052831017314,1.0968340181230818,-0.8082510306477901,1.3900615968512529 +CCCCSP(=O)(SCCCC)SCCCC,0.29107204918153884,2.4007284258395325,-1.1327753456949872,1.7149194440580648 +COc1ccc(cc1)N,0.2913688100336935,-0.5853366276411315,-1.0812160870336012,1.6639537071009882 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.29235877984576,-0.07114529045108281,-1.190500161545967,1.7752177212374871 +CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.30349834478586185,1.6306542448653294,-1.517215681983392,2.1242123715551156 +Oc1ccc(c(c1)C)C,0.31024639419507205,0.9408153823686288,-1.040379762660046,1.6608725510501898 +O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.311340227646679,2.4426251517586928,-1.8003708031773222,2.4230512584706805 +O=C1OC(=O)c2c1cccc2,0.32819373640104893,-0.9031171295488665,-1.6556226770253637,2.3120101498274614 +CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.3331450892571959,-0.2818738568701229,-1.4940330753602267,2.160323253874618 +O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.33628585833822694,-0.14983469671578495,-1.0325636561914733,1.705135372867927 +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.3379348823530548,0.5949156754237579,-1.261559905138093,1.9374296698442026 +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.3395587474866525,0.3305121940113845,-0.3808131464579716,1.0599306414312766 +O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.3429091275485963,0.6898804626531899,-1.5669206051483169,2.2527388602455094 +CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.3499478638186272,1.750413334955077,-1.3793426089323244,2.079238336569579 +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.36578904036597776,0.10690988899790645,-1.1568319001703018,1.8884099809022574 +NCCNc1cccc2c1cccc2,0.37061519152254807,0.37248052866231735,-1.0111181068041328,1.7523484898492292 +c1ccc(cc1)c1ccccc1OCC1CO1,0.3789544835771802,-0.3443333156812774,-0.7566197993717175,1.514528766526078 +COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.3790199897296605,0.12325116643447916,-1.4500153823916213,2.2080553618509424 +CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.3837504163536033,0.5209576284133699,-1.354437784362693,2.1219386170698993 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.3848511104853185,0.3286512527182731,-1.1179848084713122,1.8876870294419492 +OC(=O)C1C2CCC(C1C(=O)O)O2,0.3868464998718835,0.20919427624554426,-0.3014260861260511,1.075119085869818 +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.3887994165941558,1.2698758559694194,-0.722087449318999,1.4996862825073105 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.3921447848778563,1.4860902121726176,-0.7499471432882474,1.53423671304396 +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3938888387253736,0.6335399283045177,-1.0125344702590393,1.8003121477097865 +CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],0.3992692142908169,-0.2727695865517595,-0.5091376561716849,1.3076760847533186 +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,0.4019383141628948,0.9925936484963287,-0.6176316260679829,1.4215082543937725 +CCCCOCC(OCC(O)C)C,0.4074592267287006,0.17218502835569832,-1.6115622939286807,2.4264807473860817 +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.4109304457386103,-0.04743064015554219,-0.9840774158881567,1.8059383073653772 +COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.4144180873927664,0.5244304978725236,-1.210781453117174,2.039617627902707 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.4150347962342877,0.10815045306512698,-0.8638402515520245,1.6939098440206 +Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.41652680368280176,0.926061809364747,-0.8865057336085611,1.7195593409741647 +Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.41820416299915986,0.6485515770908835,-1.0533854693794282,1.8897937953777482 +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.4219592248971484,1.2578957329638771,-0.8266927407890963,1.6706111905833931 +Clc1cccc(n1)C(Cl)(Cl)Cl,0.42286951553227015,2.363431871892868,-0.7729237493792156,1.6186627804437559 +CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.4270686911680857,0.29099307039793554,-1.2176694636272627,2.071806845963434 +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.43977809220360137,1.500120551043568,-1.043780892603683,1.9233370770108857 +Clc1cc(N)c(c(n1)C(=O)O)Cl,0.4448170912026052,-0.6840010770259624,-1.0795497136831407,1.9691838960883512 +COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.44552583902999005,0.3014732021092552,-0.982097337664845,1.8731490157248252 +Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.4472162990807584,1.0749534075166756,-1.0960758443703569,1.9905084425318738 +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.4484595522906461,1.5826913481762692,-0.6837409500669005,1.5806600546481926 +CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.4774576284452489,1.1405974821668619,, +ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.4823578716048226,1.4152669128460449,, +C=Cc1ccccc1,0.49114288339808576,-0.43719545247852387,-1.283756672824309,2.2660424396204806 +CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.4937861721320196,0.6595162253742823,-0.8221845857443943,1.8097569300084335 +Nc1ccc(cc1)Cl,0.4939576689739417,1.1682256940684133,-0.9621351230317827,1.9500504609796663 +COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.503839261584755,0.8496734635012924,-0.7915527131688481,1.799231236338358 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5041959318727873,0.34459526699145665,-1.1865633042613937,2.1949551680069685 +O=C1NS(=O)(=O)c2c1cccc2,0.521409357190991,-1.293649779215835,-0.9495485970386917,1.9923673114206737 +CC(Cc1ccccc1)N,0.5219942191177365,1.4320213492988039,-1.0339295209741686,2.0779179592096417 +COC(=O)c1ccccc1O,0.5264875215079189,-0.3740330955456876,-1.214278700080671,2.267253743096509 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.5265804953404197,1.1902114152572187,-0.6920462050596284,1.745207195740468 +CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.5293728620947304,1.253093479525902,-0.9702733046713832,2.0290190288608443 CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.5304133888983616,0.5124727267156218,, -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.5311344493697442,0.9664819031399827,0.0731429353442346,0.9891259633952538 -O=C1CCCCC1,0.5385312033050388,-0.9671827907251261,-1.3818884726685399,2.458950879278617 -Oc1ccc(c(c1)C)C,0.5390711322896722,0.9408153823686288,-0.8250640251892143,1.9032062897685587 -OC(=O)Cc1cccc2c1cccc2,0.5411576369502853,-0.0812392609116973,-0.7094753483097378,1.7917906222103084 -Clc1cccc(n1)C(Cl)(Cl)Cl,0.5416333450033378,2.363431871892868,-0.601165514978366,1.6844322049850415 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.5473360513441259,0.7554012986711326,-0.5139421771236559,1.6086142798119076 -COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.5548828199612492,-0.40196888769519956,-0.6474521487360598,1.7572177886585583 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.5553753194237834,0.8215974362153047,-1.0958526255627945,2.2066032644103615 -O=N(=O)c1ccc(c(c1)N)C,0.55916189100815,1.279187677997853,-1.0409753648804048,2.1592991468967044 -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.5739081833748013,1.2827069197448362,-1.0450439641058593,2.192860330855462 -CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.5998585097216589,1.2961242226802938,, -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.6000162796504638,0.8640764377019816,-0.3929924745739466,1.5930250338748742 -CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6044015991640688,1.1405974821668619,-0.8598224375436754,2.068625635871813 -O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.6173583322091878,2.4426251517586928,-2.055418237977439,3.290134902395815 -Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.6253666521588571,1.0749534075166756,-0.7747900867958198,2.025523391113534 -CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.6260076389830153,0.9018410165394664,-0.5903958104038051,1.8424110883698357 -CCOc1ccc(cc1N)NC(=O)C,0.6265661975002661,-0.7854010249923875,-0.5569570771994512,1.8100894721999834 -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,0.628874274960155,1.212185432936977,-0.29792197381421004,1.55567052373452 -OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.6346209915059529,0.8694411001359859,-0.9438792285465116,2.213121211558417 -CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.6349992836442597,1.3372138456888123,-0.9688863119326119,2.238884879221131 -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.6400965134564783,1.4717648285027363,-0.5247721834507965,1.8049652103637532 -Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.6403477495157631,0.7461620686189487,-0.9410549159897611,2.2217504150212872 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.6404215502362647,0.8409745087750948,-0.6405918890212239,1.9214349894937532 -CC(Cc1ccccc1)N,0.6413887750997029,1.4320213492988039,-0.9655618974522311,2.248339447651637 -CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.6438923662033795,0.9654517529015312,-0.6892998604576559,1.977084592864415 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.6458555574103314,1.500120551043568,-0.8346563819235365,2.1263674967441992 -COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.6509839706983895,1.1443173332617613,-1.1349350702532397,2.4369030116500188 -CCCCc1c(=O)nc([nH]c1C)NCC,0.6547377274463199,0.9228138459141033,-0.3824301798594353,1.6919056347520751 -COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.666957588911354,-0.6343160172184156,-1.0094957722122029,2.343410950034911 -CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6731377297339507,0.9296503667570981,-0.8218412321499564,2.1681166916178576 -CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.6767636121044376,1.558351987474352,-0.661734949709964,2.015262173918839 -O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.6775528658219678,0.2978797847408851,0.2957266471994919,1.0593790844444437 -CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6796570730409465,0.8541512434094563,, -COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.6802203085896739,0.8115777853641719,-0.3741439324767504,1.734584549656098 -Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.6850348671649222,0.4343882750979413,-0.43894065436485263,1.809010388694697 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.687828278585414,1.0375833065542488,-0.8671664611447825,2.2428230183156104 -NC(=O)c1c(Cl)cccc1Cl,0.6921740526438799,1.0332999123599014,-0.8245233629853886,2.2088714682731485 -Cc1nnc(c(=O)n1N)c1ccccc1,0.7023625498290942,0.7244210611496396,-0.5188216284285125,1.923546728086701 -COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.7030931226267584,-0.143545627238422,, -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.7031599748490133,1.5534473004973242,-0.7454983177570361,2.1518182674550625 -CCP(=S)(Sc1ccccc1)OCC,0.7033867979716905,1.9427021271839109,-1.5676547098561717,2.974428305799553 -c1ccc(cc1)c1ccccc1,0.7154668452168071,-0.2098365950696554,-0.8381962802254308,2.269129970659045 -CC(c1ccccc1)C,0.7157525348350556,-0.5123601234558565,-0.628698181750076,2.0602032514201873 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.7199720144306605,1.5913361259361893,-0.6190320513298204,2.058976080191141 -ClCC#CCOC(=O)Nc1cccc(c1)Cl,0.7215925488179369,-0.24142195171199538,-0.8313467246959867,2.2745318223318605 -COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.7225169138490426,0.6502369560120504,-0.38443352199782566,1.8294673496959108 -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.7254621365865382,1.1761497473981843,-0.6962266264409261,2.1471508996140027 -CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.7255734698497747,0.3050966001866355,-1.0731254053348578,2.524272345034407 -[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.7298797506010636,-1.2528772925637603,0.3287784685247363,1.1309810326773908 -ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.7301439240678793,0.40281883334761076,-0.7390476650426343,2.1993355131783927 -COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.7311102463068073,1.2508978152709322,-0.537085147873497,1.9993056404871117 -CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.7320583232042959,0.29099307039793554,-0.7775472543307305,2.241663900739322 -NC1CCCCC1,0.7361268213437044,0.2237441581268812,-1.4468469229315184,2.919100565618927 -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,0.7369960163487529,1.846185135655471,-0.7280198433477562,2.202011876045262 -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,0.7370229380383977,-0.004321373782642578,-0.3332551960989978,1.8073010721757932 -CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.7376990480903072,0.5889412820108947,-0.6261838177197991,2.1015819139004135 -COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.7414858314852761,1.3000842641666306,-0.7466386374729486,2.229610300443501 -C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.7423119209428177,1.0914292030286552,-0.21635825616304694,1.7009820980486823 -CC1OC(C)OC(C1)OC(=O)C,0.7445904883408149,0.1441236220474085,, -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.7451774731682722,0.8800878398672254,-0.3572911741949346,1.8476461205314791 -Cc1ccc(c2c1cccc2)C,0.7459095492075379,0.7623808700538108,-0.618310781457354,2.1101298798724297 -CC(NC(=S)[S])CNC(=S)S[Zn],0.7491553384345367,1.7630850363724944,-0.45269874669138377,1.9510094235604574 -C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.7519353521886992,1.6960699357246314,-0.18561869167488299,1.6894893960522814 -CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.7530297363301888,0.26229064755923226,-0.5767875759715231,2.0828470486319004 -COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.7540557540616013,0.8496734635012924,-0.6549399144422821,2.1630514225654847 -O=C1NS(=O)(=O)c2c1cccc2,0.7608490455546921,-1.293649779215835,-0.7684579059494974,2.2901559970588816 -CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.7613598470671831,0.23355225509997868,-0.6786927547583762,2.2014124488927425 -Nc1nc(NC2CC2)nc(n1)N,0.7693941988302954,0.535979488431033,0.08393446548528471,1.454853932175306 -CC(OC(=O)Nc1cccc(c1)Cl)C,0.7705561200172225,-0.36925297501043064,-0.7314074476013489,2.272519687635794 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.7714929688189425,1.5947226210669956,-0.6879266436765188,2.2309125813144037 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.7740374102545231,1.4266525603430633,-0.8308013874987237,2.37887620800777 -Cc1cccc(c1O)C,0.7781005131386942,1.3087946941073485,-0.5998666771685344,2.156067703445923 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.7845095407717351,1.8417279953479162,-0.5767214266000191,2.145740508143489 -Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.7851486474026692,1.031367642488918,-0.7712520983944295,2.341549393199768 -OC(=O)CCl,0.7875833074145278,0.4982973080098996,0.2604892712351553,1.3146773435939 -CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.789779304930482,1.4025399993727952,-0.4461259858432225,2.0256845957041865 -c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.7943325292589404,1.7379002714577032,-1.063583680619781,2.652248739137662 -Nc1ccc(cc1)Cl,0.7966991831258804,1.1682256940684133,-0.6899835257114312,2.283381891963192 -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.7982316838549605,-0.18934992433919778,-0.6676472165672312,2.264110584277152 -N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.7989321638783154,0.40346887816639565,-0.367716832612467,1.9655811603690978 -CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.8007725675663806,0.6897954111019945,-0.38471109188665764,1.9862562270194188 -CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.8013892311968334,0.18420980481719604,-1.0818468800392729,2.6846253424329394 +COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.5385577233088532,-0.40196888769519956,-0.7095628471905258,1.7866782938082322 +CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.5391560867984736,1.138298355243177,-0.76444330688491,1.8427554804818573 +OC(=O)Cc1cccc2c1cccc2,0.5410435230309364,-0.0812392609116973,-0.8211635165496908,1.9032505626115634 +CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.5477251917935181,0.18420980481719604,-1.5102857440465955,2.605736127633632 +Cc1cccc2c1n1cnnc1s2,0.548246418974702,0.8238389774355175,-0.7144746493496104,1.8109674872990145 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.5510176445252285,-0.7065214948994436,-0.7248075527883108,1.8268428418387677 +[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.5540006000204333,0.8854890951511256,, +O=N(=O)c1ccc(c(c1)N)C,0.5606055126497554,1.279187677997853,-1.0790648351639565,2.200275860463467 +Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.5648614065328891,0.4343882750979413,-0.42779424614758177,1.5575170592133598 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.5654364723433817,0.5521445556544645,-0.6143492926354467,1.74522223732221 +COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.5673197017688609,0.8115777853641719,-0.9483432212660987,2.0829826248038206 +Clc1cccc(c1)c1ccccc1,0.5689673396841683,1.6736026866528875,-0.8804832288489441,2.018417908217281 +CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,0.5705331521151038,-0.9503599855766129,-1.1717221702321565,2.312788474462364 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.5726187934237973,-0.4402319362267889,-0.5994756607218751,1.7447132475694698 +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.5734465952978257,0.9198156615350678,-1.2098732437963187,2.3567664343919703 +Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.5886996441400866,0.074095155651381,-0.9744292876663346,2.151828575946508 +CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.5917560109286631,0.8090077671685814,-0.5633594026841745,1.7468714245415007 +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.5939083389964622,0.014905998457995392,-0.7434706722474896,1.9312873502404142 +ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.5992797720802812,0.8511401782561373,-0.5705360666637336,1.769095610824296 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.6020122607997437,-0.12749354475678243,-0.5687516859033223,1.7727762075028095 +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6030961051106676,0.6687866205177715,-0.6790949879733863,1.8852871981947215 +CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.6035312151885359,0.1213920435061682,-1.4123003225708552,2.619362752947927 +COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.6048536223395203,1.3000842641666306,-0.8770801332536452,2.0867873779326858 +COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.6050108724539255,0.9664819031399827,-0.5602360578030708,1.7702578027109217 +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6063982970381323,0.6934790190863317,-0.6718540149221073,1.884650608998372 +COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.606743483911279,1.2508978152709322,-0.7838535698436825,1.9973405376662403 +Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.6074004295159495,0.8012879425395989,-1.3025320490356194,2.5173329080675186 +Cc1nnc(c(=O)n1N)c1ccccc1,0.611236397908884,0.7244210611496396,-0.47714327771801623,1.6996160735357841 +[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.6117936848633005,-1.2528772925637603,-0.8521489455001205,2.0757363152267216 +CCOc1ccc(cc1N)NC(=O)C,0.6269957419324901,-0.7854010249923875,-0.7950457839634,2.04903726782838 +Nc1ccc(c(c1)N(=O)=O)N,0.630698823868354,0.24556756610630756,-1.1649458982213787,2.426343545958087 +CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6459347449326033,0.9296503667570981,-0.8735269577564425,2.165396447621649 +COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.6497213665040963,1.1443173332617613,-1.252478325502203,2.5519210585103953 +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.6523585763327219,0.8929820522371902,-0.40789293269370186,1.7126100853591457 +COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.6525461785303952,0.19703481698704578,-0.8057004796444018,2.1107928367051922 +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.6561898372995445,0.9526861841846117,-1.3443101275263876,2.6566898021254763 +CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.6567075124786775,1.0760827768868946,-0.6156585460421512,1.9290735709995062 +O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.6587739001716464,1.1940711751182476,-0.8440666850497738,2.1616144853930663 +ClC=C,0.6595558851598816,1.6819157859967353,, +CN(NC(=O)CCC(=O)O)C,0.6595558851598816,-0.48205851709131187,, +CC1OC(C)OC(C1)OC(=O)C,0.6595558851598816,0.1441236220474085,, +CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.6595558851598816,0.9574638632778565,, +Oc1noc(c1)C,0.6595558851598816,0.0003866941933463142,, +[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.6595558851598816,0.2746274885785479,, +Oc1ccc(nn1)O,0.6595558851598816,-0.6494127520818966,, +CCS(=O)CCSP(=O)(OC)OC,0.6595558851598816,3.0490123894936456,, +O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.6595558851598816,0.7029620906206402,, +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,0.6595558851598816,-1.0215200641140327,, +COP(=O)(SCCS(=O)(=O)CC)OC,0.6595558851598816,2.9416499077893463,, +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,0.6595558851598816,1.539447927138442,, +CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6595558851598816,0.8541512434094563,, +OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.6595558851598816,0.7098095160296959,, +CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.6595558851598816,0.8708047366662293,, +CC1OC(C)OC(OC(O1)C)C,0.6595558851598816,0.6025814576486522,, +Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,0.6595558851598816,1.2027809477033562,, +CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.6596666604795342,0.6897954111019945,-0.4647082718120462,1.7840415927711146 +[O-][N+](=O)c1cnc(n1C)C,0.6627066940779999,0.9735075929471604,-0.6303879985954898,1.9558013867514896 +Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.6634997760075234,2.379457960150401,-0.7115886765329695,2.0385882285480164 +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.665736292180251,1.1761497473981843,-0.6681691532583887,1.9996417376188906 +O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.6676411925218928,0.2978797847408851,0.28296516731803617,1.0523172177257494 +CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.6710767398177608,0.6289117435565361,-0.4998902640295695,1.8420437436650912 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6747045331276968,0.6990959232648295,-0.5896913293931305,1.9391003956485242 +COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.6831253051634278,0.26235420943811166,-0.8785262245232228,2.2447768348500787 +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,0.6860681977027917,-0.004321373782642578,-0.8136305764852904,2.1857669718908737 +COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.6870745695190498,0.9853114881276623,-0.6424659824327584,2.016615121470858 +ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.6873866214449357,0.40281883334761076,-0.6178109914621291,1.9925842343520004 +C1CCN2C(C1)C1CCCCN1CC2,0.6892764055444588,2.528856738159874,-0.7835592470122666,2.1621120581011843 +ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.693253058552315,0.6765828786495807,-0.6751825011964779,2.061688618301108 +CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.6938596975266047,1.7930123052435918,-0.5610621388043047,1.948781533857514 +COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.697385521525259,0.6502369560120504,-0.3768479589517021,1.77161900200222 +CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.6988529561240298,0.794903952421516,-0.4562851159538621,1.8539910282019216 +Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.7059192540327938,-0.49516954484866715,-1.0944257949330987,2.5062643029986864 +ClCC(=O)c1ccc(cc1)NC(=O)C,0.7065496755996056,-0.8730472649380243,-0.5636792291421379,1.9767785803413491 +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.7073836622900399,0.3475367308737387,-1.08950210507534,2.5042694296554195 +NC(=N)NCCCCCCCCCCCCOC(=O)C,0.707854621689367,0.9931062920520995,-1.472677868558724,2.888387111937458 +CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.709273438689051,0.0840200858597756,-0.9480630617532712,2.366609939131373 +COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.7148577866500859,2.197760066703943,-0.7531503303928445,2.1828659036930165 +O=N(=O)c1cccc2c1cccc2,0.7211451133857155,0.020984577481043508,-0.5571264473521998,1.9994166741236308 +CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.7252340882321325,0.7554012986711326,-0.4061726528767692,1.8566408293410341 +CCCCc1c(=O)nc([nH]c1C)NCC,0.7297451812460498,0.9228138459141033,-0.26283900751635236,1.722329370008452 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.7306301136975089,0.2448724686893053,-0.5625529278574153,2.0238131552524328 +Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.730660952736234,0.6216929651431873,-0.33207763511768507,1.793399540590153 +NCC(c1ccc(cc1)O)O,0.7322056770552361,-0.21274676478407128,-0.4411857543356468,1.905597108446119 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7370800909211762,1.4432475594325607,-0.7429740574982632,2.2171342393406155 +COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.741691070452288,0.0940800532173745,-1.2631369682333493,2.746519109137925 +Cc1cccc(c1O)C,0.7536243828745461,1.3087946941073485,-0.5418606516199427,2.049109417369035 +CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.7548357273914365,0.23355225509997868,-0.7548076803708678,2.2644791351537408 +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.7551552215882334,1.130222820427892,-0.385914272690313,1.8962247158667798 +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.7569433831306572,0.8409745087750948,-0.5783134680727101,2.0922002343340247 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.7570888144480967,1.204123085861569,-0.7425052412028077,2.2566828700990014 +COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.7648060979287545,-0.143545627238422,-0.4581477719983862,1.9877599678558953 +Cc1ccc(c2c1cccc2)C,0.7649221404288377,0.7623808700538108,-0.598522596401568,2.1283668772592432 +Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.7668075407426903,1.425436324184721,-1.2494968364045045,2.783111917889885 +CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.775088892372683,1.558351987474352,-0.4953037838686102,2.045481568613976 +Oc1ccc(c(c1)C(C)(C)C)O,0.77774390852935,-0.1315224289130697,-0.8872855874280521,2.4427734044867524 +CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.7789225016572453,2.0436874691588054,, +CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.779664017583976,0.9018410165394664,-0.32849987184972607,1.887827907017678 +COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,0.7824106254260214,-0.3621619134969115,-0.6040251521047214,2.1688464029567642 +COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.7872845169729957,1.7416261510318811,-0.16342334392363522,1.7379923778696267 +N=C(NC(=N)N)NCCc1ccccc1,0.795785730337259,0.4489771869661306,-0.3988935950444382,1.990465055718956 +CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.801515892766858,1.1227611514363303,-0.5557078199809389,2.158739605514655 +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.8031682692944085,0.1399076639183564,-0.751950056224704,2.358286594813521 +Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,0.8039630007192149,-0.18500355649180514,, CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.8053491686345036,0.7564658981679381,, -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.8063021145179377,1.1902114152572187,-0.31214408993861964,1.924748318974495 -Clc1cccc(c1)c1ccccc1,0.8141355157542206,1.6736026866528875,-0.6738862707355723,2.3021573022440136 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.8190461672211181,0.3286512527182731,-0.6410430690421139,2.27913540348435 -O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.8190838447389058,1.1940711751182476,-0.34701245140279,1.9851801408806016 -OCCn1c(C)ncc1[N+](=O)[O-],0.8197374631548047,0.05729763111133231,0.441526422178795,1.1979485041308142 -ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.8203354752713097,0.8511401782561373,-0.3984961875433455,2.039167138085965 -COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.8205259524081169,1.044780686600013,-0.6362176439767641,2.2772695487929977 -ClCC(=O)c1ccc(cc1)NC(=O)C,0.821337322782007,-0.8730472649380243,-0.021394766747272587,1.6640694123112865 -Nc1cnn(c(=O)c1Cl)c1ccccc1,0.8219332375464101,0.6070879284481314,-1.0521544337252875,2.6960209088181077 -CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.8234719806704912,1.6420651529995463,-0.22591255585385162,1.8728565171948341 -Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,0.8245055398620906,-0.18500355649180514,, -CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.8272276407892736,1.1560388165278184,0.002854356144815773,1.6516009254337314 -CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,0.836529841084557,-0.2269863455252203,-0.7740869674601929,2.447146649629307 -[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.8365835965149295,1.3505969838253369,-0.02628639466176641,1.6994535876916255 -CCSC(=O)N1CCCCCC1,0.8416221237697221,1.5367491723403042,-0.9131250223266305,2.5963692698660745 -CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.8424088201066353,0.794903952421516,-0.5285597830937447,2.2133774233070156 -COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.8425212176154676,-0.39915433395821653,-0.5466423914231414,2.2316848266540767 -CCc1ccccc1,0.8464681039663611,-0.5112953603900519,-0.5369234981947737,2.229859706127496 -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.8477228965881815,0.6335399283045177,-1.233205005582375,2.928650798758738 -CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.8523861049179615,1.138298355243177,-0.4652663527124703,2.1700385625483936 -CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.852387639555475,0.6289117435565361,-0.36310707408748066,2.0678823531984305 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.8569592709342234,0.5949126228338617,0.030698312013036855,1.68322022985541 -C1CCN2C(C1)C1CCCCN1CC2,0.8599213386361952,2.528856738159874,-0.9077273528259071,2.6275700300982976 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.8611123128787815,1.4432475594325607,-0.61051454916701,2.332739174924573 -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.8702298910796371,0.8929820522371902,-0.09304344494486716,1.8335032271041414 +OC(=O)CCl,0.80660612486716,0.4982973080098996,, +CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.8124811351210844,1.4183119750954112,-0.5284507885634896,2.1534130588056586 +COP(=O)(SC)N,0.8172998245375331,2.687209307853558,-1.3196435096345764,2.9542431587096427 +NC(=N)NCCCCCCCCNC(=N)N,0.8209570254402245,1.0914077611524307,-0.4386204021223101,2.080534453002759 +CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.8283271416274574,1.1560388165278184,-0.24225842316730595,1.8989127064222207 +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.8301739459204079,0.27691392283721084,-0.13658170749623766,1.7969295993370535 +COc1c(Cl)ccc(c1C(=O)O)Cl,0.8325500291637681,0.28377121583005716,-0.8298617116533101,2.494961769980846 +CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.8382690002456892,0.5889412820108947,-0.793288081587509,2.469826082078887 +CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.8387701009476224,1.2338475101405761,-0.729101783219921,2.406641985115166 +O=C1CCCCCN1,0.8431609809718017,-0.04324435400848393,-1.4226950606971505,3.109017022640754 +COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.8441172130313483,1.2066217621691122,-0.7583641908493095,2.446598616912006 +Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.8498393183920442,1.4216129602890024,-0.5615248273288219,2.2612034641129104 +Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.8512918388546641,1.062701827638619,-0.6165200905514326,2.319103768260761 +CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.8589325616247405,2.4456562348692845,-0.44994220204689395,2.167807325296375 +CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.867814477740241,0.29576366269121235,0.4981378236405825,1.2374911318398996 CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,, -CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.8726660543278424,1.1227611514363303,-0.5272961710188779,2.2726282796745627 -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8732917985522817,0.8951787961648487,-0.5368398725848524,2.283423469689416 -C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.8738489730068835,1.4329265583997897,-0.5331293885953112,2.280827334609078 -Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.8764954122828935,2.379457960150401,-0.5799890905980501,2.332979915163837 -COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.8777145731450631,0.0940800532173745,-1.1018369440939548,2.8572660903840807 -CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.8816568414532028,1.4258760926640153,-0.20036662941411187,1.9636803123205175 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.8846997963322012,0.19703481698704578,-0.9986321477059663,2.7680317403703687 -CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.8871702955058599,1.1883104891669372,-0.5658727284251323,2.340213319436852 -Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.8878676116273376,0.6216929651431873,0.21565216042670143,1.5600830628279738 -CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.8885928157523912,0.596057844345424,-0.5273562903981881,2.3045419219029704 -COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.8906706663719838,0.9231048061339493,-0.6188001995703133,2.4001415323142807 -CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.8922701803662314,1.8152234217491505,-0.4751605804623844,2.259700941194847 -CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.8924788387617655,1.7930123052435918,-0.2693860692392196,2.0543437467627506 -Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.892857508310362,1.425436324184721,-1.3499492824728114,3.1356642990935355 -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,0.8944588262104293,1.1194783296682078,-0.5674558429007149,2.3563734953215736 -O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.8964685871067388,1.6278800180616648,-0.5453019592045758,2.3382391334180532 -CCOC(=O)C1OC1(C)c1ccccc1,0.8975731381836943,0.0713276803117519,-0.5505353150920066,2.345681591459395 -O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.9084258103985192,0.7289022077868816,-0.6963418704648006,2.513193491261839 -CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.9190382854162179,1.8330669051288462,-0.46067272285561434,2.2987492936880503 -[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.9196533506499568,1.5566118285721733,-0.4613930774442355,2.300699778744149 -CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.9214240208215646,1.2580215857840296,-0.4034465842041238,2.246294625847253 -NC(=N)NCCCCCCCCNC(=N)N,0.9241671618228562,1.0914077611524307,-0.49378221065511374,2.342116534300826 -Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.9265719579237157,2.992124256232415,-0.6198036037309589,2.4729475195783905 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.9298599322186996,0.6990959232648295,-0.3500106394466054,2.2097305038840043 -[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.9316205080515674,0.2746274885785479,, -[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.9336992182757498,1.2044119266519366,-0.45371572492685086,2.3211141614783504 -CC1=CC(=O)CC(C1)(C)C,0.9463224987030533,-0.1123368357453173,-0.3738925545454225,2.266537551951529 -COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.9467552418054712,1.7416261510318811,-0.31230457016604185,2.205815053776984 -N#Cc1c(N)nc(nc1N)NC1CC1,0.9479124048622826,0.9368168120324242,-0.14646068977728566,2.0422854995018507 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.9488898213724778,1.0174100489993485,-0.44539872711123374,2.343178369856189 +COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.8724426364922858,1.6343809977454966,-0.6935808106765845,2.4384660836611562 +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,0.8751029254526427,1.1194783296682078,-0.6869068110299358,2.4371126619352212 +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.8806955747527814,2.0980543258392204,-0.5712206160495359,2.3326117655550984 +COCCN(c1c(C)cccc1C)C(=O)CCl,0.8821398192781925,0.21190236661970266,-0.24287642185866753,2.0071560604150527 +COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.8826985130682662,1.044780686600013,-0.6639388926634991,2.4293359188000316 +CC(OC(=O)Nc1ccccc1)C,0.8847936019000772,0.7909678031634652,-0.5754909312801205,2.345078135080275 +Clc1ccccc1,0.8849086758807098,-0.027797943350299427,-0.5559783862336277,2.325795737995047 +COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.8851628288032389,1.0477404634091794,-0.4047848559536711,2.175110513560149 +CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.8856987418008594,0.6330356796840821,-0.5308470542205338,2.3022445378222525 +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.8869285406337778,1.2121139742688225,-0.4562407547894566,2.2300978360570123 +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8872881463408162,0.8800878398672254,-0.17445225784590557,1.949028550527538 +CNC(=O)Oc1cccc2c1cccc2,0.8910219415214335,0.5255214895917043,-0.5080572934224685,2.2901011764653356 +Cc1cc(C)nc(n1)Nc1ccccc1,0.8916589269856945,-0.04497070529276922,-0.6127872749953656,2.3961051289667545 +O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.8924301725294882,1.3829378013271083,0.15321360315482113,1.6316467419041554 +C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9022138186232322,1.0914292030286552,-0.006400242499317477,1.810827879745782 +Oc1ccc(cc1Cl)C(C)(C)C,0.9032631484278222,-0.06807448990764815,-0.6390791219382259,2.4456054187938703 +O=C(Nc1cnns1)Nc1ccccc1,0.9064844494486781,0.8657910070679165,-0.2566176265586231,2.0695865254559793 +CC(NC(=S)[S])CNC(=S)S[Zn],0.908141853262774,1.7630850363724944,0.14013367679950184,1.676150029726046 +c1ccc(cc1)c1ccccc1,0.9141207299295078,-0.2098365950696554,-0.5833408009676926,2.411582260826708 +CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.9154202984138545,1.2267915364902278,-0.38469031281616817,2.2155309096438773 +CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.9162307615476449,1.2961242226802938,0.18202672290926225,1.6504348001860276 +CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.9164418728283642,0.5949126228338617,-0.1843223340128376,2.017206079669566 +CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.922475535605353,0.8328895214033427,-0.2487830759419397,2.0937341471526456 +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.9245329881457521,1.0440453166077193,-0.4113181860911693,2.2603841623826737 +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,0.9250179506586659,1.212185432936977,-0.05598327093322919,1.906019172250561 +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.9273561001101072,0.1903762584868273,-0.47950029492666646,2.334212495146881 +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.9297347488566383,1.5534473004973242,-0.4193507353882777,2.2788202331015546 +[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.9299714066896477,1.3505969838253369,-0.022195278874855617,1.882138092254151 +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,0.9311094934312099,1.846185135655471,-0.48986009318815293,2.3520790800505726 +Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.9336601484814092,0.8145428425980741,-0.5192255949415837,2.3865458919044023 +Nc1nc(NC2CC2)nc(n1)N,0.9372616669478947,0.535979488431033,0.06255102735993501,1.8119723065358544 +O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.9388669096145227,0.12242134816022694,0.1111121261307414,1.7666216930983039 +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.9401468831519127,1.5468761176844468,-0.41906792459012154,2.299361690893947 +CC1=CC(=O)CC(C1)(C)C,0.9403789432097837,-0.1123368357453173,-0.08593207714779327,1.9666899635673607 +CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.9439651122947127,1.9724057881737742,-0.6353196077654185,2.523249832354844 +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.9453779161072902,1.9104702234118585,-0.15468936645451214,2.0454451986690927 +COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.9471482060603406,0.7455486046549836,-0.09141555855102956,1.9857119706717108 +ClCC(=O)N(c1ccccc1)C(C)C,0.9478608867325369,0.9639702693434566,-0.34268973164390615,2.2384115051089797 CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.9491960557679333,1.4915914964033394,, -Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.9508332805389155,0.5180846348916255,-0.1698048779709147,2.0714714390487456 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.9535084124036083,1.3989182722159768,-0.07171288949924814,1.9787297143064646 -COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.9558197814199825,0.7455486046549836,-0.4471820517441638,2.3588216145841288 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.9577870421601747,1.16083631708535,-0.4298724900772367,2.3454465743975863 -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.9585690187661738,0.6934790190863317,-0.2710575471001283,2.188195584632476 -CCCCSP(=O)(SCCCC)SCCCC,0.9598795923213471,2.4007284258395325,-0.26867701906912755,2.188436203711822 -Clc1ccccc1,0.9660288678515165,-0.027797943350299427,-0.5872241524787511,2.5192818881817844 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.9671056397976326,0.6687866205177715,-0.40803251586934974,2.342243795464615 -CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.9674073831622784,1.0760827768868946,-0.3478358770055082,2.282650643330065 -CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.972387486775809,0.4039750104769187,-0.3578233064901307,2.3025982800417486 -COc1cc(Cl)c(cc1Cl)OC,0.9735762585003136,0.21917163032699746,-0.5893800576278252,2.5365325746284526 -CN(C(=O)Nc1ccc(cc1)Cl)C,0.9764117386542558,0.2011767757795997,-0.4729284822965548,2.4257519596050665 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.9773587451924517,1.1806206011079126,-0.4719161584692675,2.426633648854171 -COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,0.9821985753638676,-0.3621619134969115,-0.2074131759803095,2.1718103267080444 -CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.9841833049205875,1.8628991954208771,-0.5429639303346232,2.5113305401757984 -Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.9867514078387833,1.4927514860812132,-0.19740625576054338,2.17090907143811 -S=C1NCCN1,0.9924819616771889,2.611330536023378,0.12571253171714936,1.8592513916372284 -Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.9945423954887318,0.8145428425980741,-0.4581102699008439,2.4471950608783075 -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.0008228742166314,1.147770930510307,-0.7406145351411051,2.742260283574368 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.0023692235754507,2.0552459785864565,-0.35330974569746254,2.358048192848364 -CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.0064160825837503,1.3858391057784551,, -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.0064749856530153,1.0248666645919495,-0.5791952793027444,2.592145250608775 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0072882035751238,1.0730045445647032,-0.5138624901644742,2.5284388973147216 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.0080447657326268,1.1715755542485882,-0.3186432451333958,2.334732776598649 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.0104799068147658,1.9272355789492495,-0.11838685107081592,2.139346664700348 -CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,1.016476219632449,2.839351425563838,-0.7452260594519833,2.7781784987168816 -S=C1NCCNC(=S)S[Mn+2]S1,1.0166290706103787,0.9643301653483193,0.21618108169481176,1.8170770595259456 -N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.017229582833044,0.2957207588154646,-0.4778925144420809,2.5123516801081687 -COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,1.0207286402122016,1.0477404634091794,-0.23831888519292987,2.279776165617333 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.023023000537068,1.4662426584017179,-0.47640437763400456,2.5224503787081405 -CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,1.0247455506715388,1.2338475101405761,-0.6896572279480377,2.7391483292911154 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.033133790856138,1.0360328271872385,-0.41538224178459693,2.481649823496873 -Cc1cc(N)c(cc1C)C,1.0345606746326843,0.3316606839304537,-0.4173383779865747,2.486459727251943 -CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.03536737560687,1.5762300113736614,-0.47945931925857366,2.5501940704723136 -Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,1.036280715235141,2.083735603129189,-0.4611007368580684,2.5336621673283504 -C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.0369200065429438,0.780075086811172,-0.5625070747738452,2.6363470878597326 -NC(=N)NCCCCCCCCCCCCOC(=O)C,1.0370871898160412,0.9931062920520995,-0.5378128200125323,2.6119871996446147 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.0431202929376446,0.926061809364747,-0.2199832322699684,2.3062238181452575 -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,1.0468645368022593,0.2760684247270624,-1.2639632681552375,3.357692341759756 -Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,1.0481235502262862,2.080976620995296,-0.35121370921684814,2.447460809669421 -CNC(=O)Oc1cccc2c1OC(O2)(C)C,1.0485427588638416,2.4456562348692845,-0.432232123379902,2.5293176411075855 -OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.0487439777006224,0.19339272766191082,-0.18925875484715649,2.2867467102484014 -CCN(C(=O)SCC)C1CCCCC1,1.0497748812953998,1.8560488835760365,-0.22011831207151777,2.3196680746623173 -CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,1.0562407273398338,0.6026162443427237,0.6727574830039537,1.439723971675714 -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.0582620787995016,1.1649961134920308,-0.3250030218532529,2.4415271794522564 -OC(=O)COc1ccc(cc1C)Cl,1.0599237713341467,1.3619681642499644,-0.46509624059445986,2.5849437832627533 -CC1OC(C)OC(OC(O1)C)C,1.0603909026446057,0.6025814576486522,, -ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,1.0603909026446057,1.4152669128460449,, -C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.0603909026446057,1.2941362877160807,, -ClC=C,1.0603909026446057,1.6819157859967353,, -ClC(=C)Cl,1.0603909026446057,0.8404027320125915,, -O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,1.0603909026446057,0.7029620906206402,, -OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,1.0603909026446057,0.7098095160296959,, -CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,1.0603909026446057,0.9574638632778565,, -OC(=O)C=CC(=O)O,1.0603909026446057,-0.9690989294838307,, -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,1.0603909026446057,1.539447927138442,, -CNC(=N[N](=O)[O])NCC1COCC1,1.0603909026446057,-0.6902669794624975,, -Oc1ccc(nn1)O,1.0603909026446057,-0.6494127520818966,, -CCNC(=O)NC(=O)/C(=N\OC)/C#N,1.0603909026446057,0.8708047366662293,, -Oc1noc(c1)C,1.0603909026446057,0.0003866941933463142,, -CSc1nnc(c(=O)n1N)C(C)(C)C,1.0603909026446057,1.1726371897097654,, -ClCCP(=O)(O)O,1.0603909026446057,0.01317015194810528,, -CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.0617350309516702,0.816844084565987,-0.4121981665634291,2.5356682284667693 -c1scc(n1)c1nc2c([nH]1)cccc2,1.065601866415239,1.4146553780626454,-0.5872879219216367,2.7184916547521145 -CN1CCC(CC1)C1CCN(CC1)C,1.0687404938076295,1.8027121763991545,-0.16579818925700196,2.3032791768722607 -CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.073306893854957,2.276700340769475,-0.45127753037765217,2.5978913180875662 -CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.0739824574616812,0.9910514773227314,-0.23868289826821298,2.3866478131915754 -Oc1ccc(cc1Cl)C(C)(C)C,1.0757111769977645,-0.06807448990764815,-0.24031790506171768,2.3917402590572467 -Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.076284274170642,1.4947007586050614,0.20727786443634166,1.9452906839049424 -COC(=O)Nc1nc2c([nH]1)cccc2,1.077298895544569,0.14495892528589976,-0.5360495056543195,2.6906472967434576 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.0835751210766167,0.3629004385826259,-0.3739784902295844,2.541128732382818 -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.0884141815095705,0.6903704997330997,-0.35845926872566425,2.535287631744805 -O=C(Nc1cnns1)Nc1ccccc1,1.0888290979390944,0.8657910070679165,-0.1988113008487804,2.376469496726969 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.0979087409439257,0.34459526699145665,-0.37650059800462166,2.572318079892473 -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.0982106052850755,0.48674243602099465,0.13044510436048762,2.0659761062096633 -NC(=O)c1cnccn1,1.1003053089283485,-0.806776718728446,, -N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.1038676875987739,2.0047071116780755,-0.39133343956011046,2.599068814757658 -CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,1.104942137754257,0.8328895214033427,-0.18195511092318384,2.391839386431698 -COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.1068769649743173,1.0796261914480385,-0.38290944677870087,2.5966633767273355 -COCCN(c1c(C)cccc1C)C(=O)CCl,1.1077670126849717,0.21190236661970266,-0.07232760106353764,2.287861626433481 -CCOC(=O)C=C,1.1084755050194912,-0.39394353931557446,-0.9250275887813564,3.141978598820339 -CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.1097878427420487,1.4910530201781254,-0.2590533432229971,2.4786290287070942 -Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1102996757173107,1.4555533513757934,-0.21071288028019586,2.4313122317148173 -OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.114617117777913,1.4073569873961393,-0.42826014763238907,2.657494383188215 -CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.1165346884074647,1.302657301989526,0.0178530057384223,2.215216371076507 -CON(C(=O)Nc1ccc(cc1)Cl)C,1.1191977475451924,2.0307005985741227,-0.33355726611013425,2.571952761200519 -Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.120545438989775,1.9105187973125632,-0.48235315201494045,2.7234440299944906 -OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.1215457582209698,1.3763449924968219,-0.2244382221473855,2.467529738589325 -CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.1283692668018102,1.7295132231018862,0.14862241592624814,2.108116117677372 +CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.9516710151967469,0.26229064755923226,-0.2109827156698456,2.1143247460633394 +CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.9571567246864244,1.6420651529995463,-0.13379872280914096,2.0481121721819897 +COc1cc(Cl)c(cc1Cl)OC,0.9601851588890654,0.21917163032699746,-0.5216749746617494,2.44204529243988 +Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.9613630320276709,0.7461620686189487,-0.7680445083876337,2.6907705724429754 +CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.9790414739111419,0.3050966001866355,-0.5815008759979603,2.5395838238202444 +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9824248529110056,0.8951787961648487,-0.34982635212770985,2.314676057949721 +O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.9829021060428607,0.7289022077868816,-0.6381585219298078,2.6039627340155294 +[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.9840369558466888,1.2044119266519366,-0.424496957302148,2.3925708689955254 +Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.9870408333770612,2.992124256232415,-0.5162063098647008,2.490287976618823 +CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.9873392862991079,1.302657301989526,-0.12097427227040036,2.0956528448686162 +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.9878514936234755,0.6903704997330997,-0.4070148150563726,2.3827178023033238 +CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.9892824415019225,1.4258760926640153,-0.21122809696307276,2.1897929799669176 +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.9918183027780508,0.8215974362153047,-0.726684570568385,2.7103211761244865 +COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.992620985932717,-0.39915433395821653,-0.4837732913036391,2.469015263169073 +CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.994021681935233,0.9654517529015312,-0.4156197316866381,2.4036630955571043 +COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,1.0011938014112662,0.9231048061339493,-0.5965221643066481,2.5989097671291805 +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,1.0019450327404615,1.5359130396208096,-0.3084585350356901,2.3123486005166134 +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.0024427411460644,-0.2923668466362255,-0.3114306347148228,2.3163161170069513 +Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,1.0071966033614395,2.080976620995296,-0.4077789554610065,2.4221721621838856 +CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,1.00932380025248,1.1883104891669372,-0.41291740270694977,2.43156500321191 +Clc1ccc(c(n1)C(=O)O)Cl,1.009547364692485,0.10720996964786836,-0.6244526407375801,2.6435473701225503 +C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,1.010928081180775,1.4329265583997897,-0.3817930311844109,2.403649193545961 +CCNc1nc(NC(C)C)nc(n1)Cl,1.0142686816097686,1.1473611962004826,-0.1944132569797996,2.2229506201993368 +Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,1.0166510163769098,0.5180846348916255,-0.08097071287064006,2.1142727456244597 +CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.021253891785639,1.8152234217491505,-0.2579838435473949,2.300491627118673 +CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.0273676698934593,1.9613055593086137,-0.4247478979136372,2.479483237700556 +CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.027432651874326,1.0375833065542488,-0.4877938061017151,2.542659109850367 +N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.02777214232957,2.0047071116780755,-0.25953658225769893,2.315080866916839 +OCCn1c(C)ncc1[N+](=O)[O-],1.0315451181560036,0.05729763111133231,0.08893039519539503,1.9741598411166121 +S=c1sc2c([nH]1)cccc2,1.0322183754499112,-0.6516946592276465,-0.4466682998886007,2.511105050788423 +[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.0323519942651103,1.1772175409292547,-0.4771417005374272,2.5418456890676477 +CCc1ccccc1,1.0345568777531646,-0.5112953603900519,-0.16677153414883894,2.235885289655168 +CCOC(=O)C1OC1(C)c1ccccc1,1.0360991929284369,0.0713276803117519,-0.20351655590480955,2.2757149417616835 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.0387382601918116,1.1745924772260374,-0.26712838930186567,2.344604909685489 +O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.0409841449806043,0.4254131908061819,-0.18970102813707124,2.27166931809828 +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.0416417883496407,1.5893745854018753,-0.31655610115397215,2.3998396778532536 +OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.0419372248682512,1.4073569873961393,-0.48702260070374126,2.5708970504402435 +FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.0420492408688078,1.9951629390616903,-0.2342487269403506,2.318347208677966 +CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,1.0438071144750702,1.3372138456888123,-0.6416233042751427,2.729237533225283 +CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.0442929747500975,1.5762300113736614,-0.47421146022730776,2.562797409727503 +NC(=O)c1cnccn1,1.0455854264373239,-0.806776718728446,0.01770541378307877,2.073465439091569 +NC1CCCCC1,1.0460085063007185,0.2237441581268812,-1.4711859493805994,3.5632029619820367 +CNC(=O)Oc1cc(C)cc(c1C)C,1.047304665642352,0.5137821153320272,-0.06713466959612391,2.1617440008808275 +c1scc(n1)c1nc2c([nH]1)cccc2,1.0473204659366877,0.8266097485348047,-0.4371031812086126,2.531744113081988 +OC(=O)COc1ccc(cc1C)Cl,1.0489962978379812,1.3619681642499644,-0.5064358211770505,2.604428416853013 +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.05083073291833,2.0552459785864565,-0.25904839571661986,2.3607098615532798 +CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.0542983129152603,1.4631725933182014,0.07026904294587666,2.038327582884644 +CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.055037585241008,1.2580215857840296,-0.122909888353129,2.232985058835145 +CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.0551050823924069,1.3858391057784551,0.33804605477797034,1.7721641100068433 +CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,1.0552278513560704,0.596057844345424,-0.06158243320812029,2.1720381359202614 +Nc1cnn(c(=O)c1Cl)c1ccccc1,1.0556763853412023,0.6070879284481314,-0.7975023134036687,2.908855084086073 +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.0618062503138113,1.345446042594121,-0.09453857637962138,2.218151077007244 +Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,1.0637095106775696,1.5913361259361893,-0.18675881694833407,2.3141778383034732 +Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.066743367210422,1.4947007586050614,0.20352258944034374,1.9299641449805005 +N#Cc1c(N)nc(nc1N)NC1CC1,1.0678863155511338,0.9368168120324242,-0.01475992006347937,2.150532551165747 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.0685522153210014,1.1715755542485882,-0.1804212672036889,2.3175256978456917 +CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.0696693988429746,0.835290336460121,-0.37075898041086797,2.5100977780968172 +CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.0702588996670082,-0.2269863455252203,-0.5732175189876829,2.7137353183216995 +[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.0705586858588574,1.0114633380715627,-0.07578032272525204,2.2168976944429666 +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.0716201419995988,0.4823578716048226,-0.004360716440665602,2.147601000439863 +Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.0782961851156316,1.4555533513757934,-0.22922078237971966,2.385813152610983 +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,1.0830273155331156,0.36853593732630685,-0.27347747379320864,2.43953210485944 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.0899904130026217,0.3390107151296022,-0.11927942711701522,2.2992602531222586 +C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.091866686166875,1.6960699357246314,-0.30412065864309445,2.4878540309768447 +CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,1.0956835204541777,0.4039750104769187,-0.1420696989094925,2.3334367398178477 +O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,1.0967469040223743,1.6278800180616648,-0.2926964381072572,2.486190246152006 +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.0981597851089648,1.1649961134920308,-0.27856453503557566,2.4748841052535053 +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.0982896118009946,1.5497336697290072,-0.13956118462079492,2.336140408222784 +CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.100415042721622,0.9910514773227314,-0.291831862147635,2.4926619475908787 +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.1050577979927863,1.16083631708535,-0.38046894936752174,2.590584545353094 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.1051022854491626,1.3989182722159768,0.015186662849645094,2.19501790804868 +CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,1.1054078946686339,1.8330669051288462,-0.31718161695846536,2.527997406295733 +CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.105623033333857,1.549581519063189,-0.19993833312628873,2.411184399794003 +CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.1078688775295658,0.22438227140350767,-0.37085824923659017,2.5865960042957217 +CCSC(=O)N1CCCCCC1,1.110601970761049,1.5367491723403042,-0.172661083350107,2.393865024872205 +CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.1113802657470393,1.549581519063189,-0.07385960589669893,2.2966201373907777 +CC(c1ccccc1)C,1.1139818139677051,-0.5123601234558565,-0.10227589561840111,2.3302395235538116 +O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.1143572879472197,1.2728492955894033,0.13710799987378186,2.0916065760206575 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,1.119682758764404,1.8417279953479162,0.00296691368814761,2.2363986038406605 +Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,1.1240552502313972,1.031367642488918,-0.36519680769253693,2.6133073081553313 +Cc1cc(N)c(cc1C)C,1.1262941389631713,0.3316606839304537,-0.20064727703661722,2.45323555496296 +OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,1.1263744897689232,0.8694411001359859,-0.46327632965498955,2.716025309192836 +NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.1286031669568009,1.2721660588211523,-0.07776075421025164,2.3349670881238533 ClCC=CCl,1.1295604962695454,1.3376388791974851,, -CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.1346613325308754,0.30713546264273256,0.31630894596595416,1.9530137190957966 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.1362058957942658,1.204123085861569,-0.3257777756292841,2.5981895672178155 -CCNc1nc(NC(C)C)nc(n1)Cl,1.142194197522545,1.1473611962004826,0.3578702650017843,1.9265181300433056 -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.1454636700141059,1.9104702234118585,-0.1509419017150262,2.441869241743238 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.1456074111174412,0.5864152712755908,0.557888344231481,1.7333264780034014 -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.1507452417555708,2.0980543258392204,-0.3297168429418458,2.631207326452987 -CCCN(C(=O)SCc1ccccc1)CCC,1.1542719937238362,2.03861687869583,-0.054757501746147685,2.36330148919382 -CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,1.156809484890616,0.29576366269121235,, -OC(=O)C(Oc1ccc(cc1C)Cl)C,1.1589690243559936,1.5913530743442346,-0.31935267313307913,2.6372907218450665 -O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,1.1590727499560831,0.12242134816022694,0.40005414331014544,1.9180913566020208 -O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.16414776594089,1.3829378013271083,0.341841834811758,1.9864536970700222 -[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.1661182621596473,1.0114633380715627,-0.47470189540466246,2.806938419723957 -CNC(=O)Oc1cccc2c1cccc2,1.166406482069334,0.5255214895917043,-0.40588685003903646,2.7386998141777044 -N#Cc1c(Cl)cccc1Cl,1.1681529772828254,1.7840159290380728,-0.4458851198073164,2.7821910743729674 -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.1703968169093522,0.6579046622102105,0.18436520572028836,2.156428428098416 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.176235990485643,1.4554305260698461,-0.41363650425581344,2.7661084852270994 -CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.1852933613484566,2.170818490231342,-0.3469771724929591,2.7175638951898726 -Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,1.186754671766033,1.062701827638619,-0.340715862148262,2.714225205680328 -CNC(=O)O/N=C(\SC)/C,1.1868231578402533,0.9267583523880014,-0.16644033035351313,2.5400866460340197 -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.18861300125886,1.5893745854018753,-0.14282193098214124,2.5200479334998613 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.1907656181881219,0.8165675546114508,-0.3069849188016238,2.688516155177868 -Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.192124701548121,1.0286081692924771,-0.34033792133996865,2.7245873244362104 -Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.1930892278488825,1.1201303088977508,-0.12079851345093973,2.5069769691487047 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.2022926551405146,0.3390107151296022,-0.002406381861536744,2.406991692142566 -CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.2039666588153148,1.4462747066967268,-0.288828094573629,2.6967614122042587 -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.2046361623555666,1.1310207139253916,-0.3088867458714373,2.7181590705825704 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.2053308219971575,1.1745924772260374,-0.06423941743315797,2.474901061427473 -NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.208462124243216,1.2721660588211523,0.4146105622285464,2.0023136862578856 -Clc1ccc(cc1)Cl,1.2104980710175128,-0.3098004456017336,-0.25399749573140196,2.674993637766428 -CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.2124408828178797,1.825126471112583,-0.13149312894087783,2.556374894576637 -CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.2127218425742696,2.3796869305976593,-0.41359007539212556,2.839033760540665 -COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,1.2143264256321604,0.4417235394286475,-0.256086031923481,2.684738883187802 -COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.2164687128278453,3.2319615946008633,-0.06939862944457853,2.502336055100269 -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.2209335716923206,1.112916569666931,-0.26867051249340745,2.7105376558780487 -O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.2234245284367111,1.863247733673337,0.08959237681974308,2.357256680053679 -CNC(=O)Oc1cc(C)c(c(c1)C)C,1.226146871709736,1.286098038116031,-0.2280477560988079,2.6803414995182795 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.2268806295109653,1.411773125869789,-0.030715391519453572,2.4844766505413842 -FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.2273302532951382,1.9951629390616903,-0.2506509026840027,2.7053114092742794 -N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.2283482429149664,1.8215698600522623,-0.03666322631325758,2.4933597121431905 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2290507257354533,2.170831362029858,-0.22422237199926442,2.682323823470171 -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.2291901315993157,3.6948421712135144,-0.15997023365117635,2.618350496849808 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2298300091856207,1.07620159602088,-0.3194007903166691,2.7790608086879107 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.2314375546243888,0.7134465170165842,-0.0513171761152027,2.51419228536398 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.2370903415520202,0.1399076639183564,-0.24467857494711098,2.7188592580511513 -CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.2396821599607761,1.2735988378970775,-0.09771992889240089,2.577084248813953 -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.239913550620578,1.341365706712129,-0.1769997968060939,2.65682689804725 -S=c1sc2c([nH]1)cccc2,1.241941719023271,-0.6516946592276465,-0.4147154227732599,2.898598860819802 -Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.2425769142435261,2.4811177240761255,0.05509218786588255,2.4300616406211697 -CN1CN(C)CSC1=S,1.2526917940764726,1.4859838195993507,0.3038074125415945,2.2015761756113505 -Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.2534391854541083,0.585645126657133,-0.02279802508571116,2.5296763959939277 -N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.2534814274147936,1.8155357106530094,-0.051304673463199224,2.5582675282927863 -CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.2561201913927822,1.5306788154847526,0.46564188824337716,2.046598494542187 -O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.2572608583508138,1.2728492955894033,0.09727255662838741,2.41724916007324 -O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.2586138834288965,1.5695540488911521,0.36065679205942747,2.1565709747983655 -OC(=O)C(Oc1cccc(c1)Cl)C,1.2667566471706475,0.30236968685337956,-0.14437475370829822,2.677888048049593 -[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.2669037475500735,1.1772175409292547,-0.37140982031399616,2.905217315414143 -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,1.2705066793099293,1.895001050700366,0.10262502170931742,2.438388336910541 -CNC(=O)ON=CC(SC)(C)C,1.270698703285797,3.279352906359489,0.20601115223105637,2.3353862543405377 -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.2711402776097207,0.22438227140350767,-0.4184416764204959,2.960722231639937 -CCOP(=O)O,1.275932427807401,-0.5604685709801248,-0.3587291878659704,2.9105940434807724 -CNC(=O)Oc1cccc(c1)N=CN(C)C,1.2769773199475736,1.2479822997809782,-0.3162983569678324,2.8702529968629795 -CON(C(=O)Nc1ccc(cc1)Br)C,1.2828805350763615,1.5797464954135645,0.03377895696827049,2.531982113184452 -CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.2878027595846964,0.835290336460121,-0.17127635159471688,2.74688187076411 -Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.2881901304953634,1.820333331309502,-0.0999194781704027,2.6762997391611294 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.2892044718739533,1.7008851163994632,-0.3394061936384898,2.9178151373863965 -COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.2913566089590456,0.9758017677931314,0.3730061952194593,2.2097070226986317 -CN(C(=S)SSC(=S)N(C)C)C,1.2920033130444633,1.418984621598617,0.030869646771593873,2.5531369793173324 -CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.295054957348532,1.2473140302104877,-0.18237164921268123,2.772481563909745 -CNC(=O)Oc1cc(C)cc(c1C)C,1.2986233990242528,0.5137821153320272,-0.02477596621891376,2.6220227642674194 -Cc1cc(C)nc(n1)Nc1ccccc1,1.3000514250574298,-0.04497070529276922,-0.25177617929637197,2.8518790294112315 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.304204996944677,1.723342922261923,-0.27895158923407704,2.8873615831234307 -Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.3096540144570115,2.0392344018800066,-0.11715820893718099,2.7364662378512037 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3231311905432024,1.549581519063189,-0.0681330710275112,2.7143954521139158 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.325219774458019,2.4732602189766197,-0.3609209332541219,3.0113604821701596 -Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.3256523921415504,0.6942188487450178,-0.07952235418492326,2.7308271384680243 -CCCN(C(=O)SCC)CCC,1.3306464685558497,1.1011057762548884,-0.30009277963427583,2.9613857167459754 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.3308816013427207,1.276895587301321,0.08449254771949133,2.5772706549659503 -ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.3357198757646271,1.458183705956146,0.015867071837966096,2.6555726796912884 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.3381455146273582,1.4631725933182014,0.4302764993775525,2.246014529877164 -c1coc(c1)c1nc2c([nH]1)cccc2,1.3411055422632645,0.9035418882825467,0.01703160920850566,2.6651794753180233 -CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.3427782933805361,2.3796869305976593,-0.27515467137986405,2.960711258140936 -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.3467335086629675,0.8935371162038789,-0.023556324232473447,2.7170233415584084 -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.3477483549444707,0.7637598179628551,-0.0045432958632560805,2.7000400057521974 -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.353272471924456,1.345446042594121,0.030644432153447143,2.675900511695465 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.3540276193412293,0.3241850105488455,-0.1798501857015491,2.887905424384008 -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.355668844623926,1.530737774822598,-0.14302140092588145,2.8543590901737335 -O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.360108680482254,0.4254131908061819,-0.0001378997033452123,2.720355260667853 -ClCC(=O)N(c1ccccc1)C(C)C,1.365528283593933,0.9639702693434566,0.08773592951015408,2.643320637677712 -OC(=O)COc1ccc(cc1Cl)Cl,1.3686341955895063,0.5107352376159197,-0.05141215440527214,2.7886805455842847 -CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.3716452933011667,0.28374617410396336,0.2651396939803834,2.47815089262195 -OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.3721602379060804,1.550259406220714,0.039645666119423995,2.7046748096927367 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.372286996881214,1.386909067965439,, -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.3741906690984562,1.5468761176844468,-0.042615160709939204,2.7909964989068516 +Clc1ccc(cc1)Cl,1.1301268794515436,-0.3098004456017336,-0.2817882028176262,2.542041961720713 +CC(OC(=O)Nc1cccc(c1)Cl)C,1.1354600593504098,-0.36925297501043064,-0.2266314372664051,2.497551555967225 +CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.1389161534318133,0.30713546264273256,0.23171657415882063,2.046115732704806 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.139142142884638,0.446231021019864,-0.14305414128679317,2.421338427056069 +N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.1407218812683237,1.8215698600522623,-0.09268037887623226,2.3741241414128798 +OC(=O)C(Oc1ccc(cc1C)Cl)C,1.1472131867511803,1.5913530743442346,-0.299703048175471,2.594129421677832 +NC(=O)c1c(Cl)cccc1Cl,1.1492159478071113,1.0332999123599014,-0.4089719433221932,2.7074038389364157 +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.1509463371307567,1.4662426584017179,-0.2668458089523196,2.568738483213833 +N#Cc1c(Cl)cccc1Cl,1.1545509437120318,1.7840159290380728,-0.34864648436463974,2.6577483717887036 +COC(=O)Nc1nc2c([nH]1)cccc2,1.1546842425914354,0.14495892528589976,-0.24283767953838598,2.552206164721257 +COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.157501120382512,1.0796261914480385,-0.26747178671387895,2.582474027478903 +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.158066790693854,0.5864152712755908,0.5522408607379797,1.7638927206497281 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.161038176478378,1.5947226210669956,-0.3257183974368245,2.6477947503935804 +O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.1640491878225252,1.5695540488911521,0.252563287264874,2.0755350883801764 +OC(=O)COc1ccc(cc1Cl)Cl,1.1664100971998548,0.5520671344078197,-0.2855252692929249,2.618345463692634 +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.1700504504870886,1.147770930510307,-0.3860096373434865,2.7261105383176636 +CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.1710870922455607,1.4462747066967268,-0.2496845951712825,2.591858779662404 +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.174692499778939,1.0248666645919495,-0.26663364589877214,2.6160186454566503 +ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.175615934017699,-0.24142195171199538,-0.2367946466302837,2.588026514665682 +S=C1NCCN1,1.177640244785228,2.611330536023378,-0.2848952770951245,2.640175766665581 +Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,1.1789411594356758,2.083735603129189,-0.2555022150171784,2.6133845338885298 +CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.1802389475008574,1.4674749278877894,0.28836556875672636,2.0721123262449885 +CCN(C(=O)SCC)C1CCCCC1,1.182450383815657,1.8560488835760365,-0.05629929788136634,2.4212000655126804 +OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.1826188804670417,1.3763449924968219,-0.1312497217363553,2.496487482670439 +CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1838174334305716,0.926061809364747,-0.12372126355259971,2.4913561304137426 +CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.183935640723131,1.2473140302104877,-0.22529826621032423,2.5931695476565864 +CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.1846140882481015,2.170818490231342,0.02933553707861125,2.3398926394175916 +N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.1851576458005404,1.341365706712129,-0.1977461302783634,2.5680614218794444 +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.1853597464931567,1.1310207139253916,-0.27076706611299994,2.641486559099313 +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.1904935468317988,1.182467683028378,-0.2457005440378217,2.626687637701419 +N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.1929132758395864,0.7471227074362395,-0.7269050212298276,3.1127315729090004 +C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.1947796642925879,0.780075086811172,-0.19995466312081844,2.589513991705994 +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.197498918634294,1.0360328271872385,-0.2680879935379499,2.663085830806538 +CON(C(=O)Nc1ccc(cc1)Cl)C,1.2018466523762479,2.0307005985741227,-0.20630397785100807,2.609997282603504 +OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.2049720345165176,1.4266525603430633,-0.3549921898456141,2.7649362588786492 +OC(=O)C(Oc1cccc(c1)Cl)C,1.2066937112147205,0.30236968685337956,-0.24311496602706506,2.6565023884565058 +Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.211879263722857,2.0392344018800066,-0.11305354713442495,2.536812074580139 +COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,1.2202881810084525,2.1661965219008414,-0.11337594375568183,2.5539523057725866 +CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.2221946433872124,2.408089899068857,-0.02301379052818997,2.467403077302615 +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.2228424805010396,0.7637598179628551,-0.07792667427908606,2.5236116352811653 +CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,1.2237162071124381,2.2516879065790425,-0.20135414163155296,2.648786555856429 +c1coc(c1)c1nc2c([nH]1)cccc2,1.224335765791516,0.9035418882825467,-0.45411913358724454,2.9027906651702766 +COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.2253402135151377,0.2627675885591969,-0.3204324581936353,2.7711128852239106 +CNC(=O)O/N=C(\SC)/C,1.2270782164510587,0.9267583523880014,0.21131887875826405,2.242837554143853 +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.2275382656107006,1.6004820295651263,-0.18576578421114287,2.640842315432544 +ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.2331337601252212,4.7084979508104,, +ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,1.2331337601252212,2.8917394950235265,, +CSc1nnc(c(=O)n1N)C(C)(C)C,1.2331337601252212,1.1726371897097654,, +OC(=O)C(Cl)(Cl)C,1.2331337601252212,0.5808563566408473,, +Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.2351721084210225,1.9105187973125632,-0.39706654011756704,2.867410756959612 +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.2369006295795157,1.4237162949891773,-0.34360815506880926,2.817409414227841 +CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.239016085740768,1.276895587301321,0.05185907669410428,2.4261730947874316 +CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.2391189278047692,1.825126471112583,-0.14577381790694166,2.6240116735164802 +Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.2420360541748705,0.6942188487450178,-0.3071933433274503,2.7912654516771913 +CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.243429067419846,0.816844084565987,-0.09537757827182558,2.5822357131115177 +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.2444681505420823,1.7008851163994632,-0.1413609236201665,2.6302972247043312 +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.2457141511444536,1.764850463526756,-0.09546471162788506,2.586893013916792 +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.2463456842218665,0.8442020296654076,-0.05626411682373389,2.548955485267467 +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.2478166968508593,0.6579046622102105,0.09430509609626991,2.4013282976054486 +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.2487588026137926,1.2544489954403404,-0.034485274594748816,2.532002879822334 +CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.2487980727183776,1.5306788154847526,0.19000237256269714,2.307593772874058 +Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.2536540744446472,1.0286081692924771,-0.17481747723189534,2.6821256261211897 +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.25547079431172,1.2827069197448362,-0.4988299447984901,3.0097715334219304 +N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.2556174261329063,1.8155357106530094,0.10009682029234068,2.411138031973472 +CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.2592451915300777,2.3796869305976593,-0.2133489498971577,2.731839332957313 +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2604100124221256,1.070034717984175,-0.17057888056176007,2.691398905406011 +CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.2637591804950767,1.5453990229022387,0.21031685739788863,2.3172015035922646 +CCCN(C(=O)SCc1ccccc1)CCC,1.2649993591479411,2.03861687869583,0.10446543356683757,2.4255332847290445 +OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.265232336987282,0.19339272766191082,-0.09767077510879396,2.628135449083358 +CNC(=S)S,1.2654344542327192,1.3967148564744987,0.3020909695351426,2.2287779389302957 +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.265806161606758,1.4554305260698461,-0.3122855597920742,2.84389788300559 +Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.2665445308345835,0.18978765094763042,-0.0967211502647054,2.629810211933872 +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.2672842479079016,2.1221450940410347,-0.24679672006268105,2.781365215878484 +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2679278894721195,2.170831362029858,-0.20377341003268512,2.739629188976924 +C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.268073873605092,1.2941362877160807,, +Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.2700642479820834,3.6948421712135144,-0.10319712112414292,2.6433256170883097 +N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.2703620204991066,1.1046327112266383,-0.5515262809478658,3.092250321946079 +CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.2719293621416867,1.7450328710979002,-0.10789336180289211,2.6517520860862653 +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.2761809935897597,1.112916569666931,-0.1647210287007741,2.717083015880293 +CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.2841460939467277,0.9654517529015312,-0.10048365078343124,2.6687758386768867 +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2930324078549593,1.0174100489993485,-0.16818625460104553,2.754251070310964 +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.2974561015139578,1.8226655444942998,-0.4757531752079498,3.0706653782358657 +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2979981395312115,1.0730045445647032,-0.15051738392249892,2.746513662984922 +Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.2990597310179919,0.585645126657133,0.04399724525906801,2.554122216776916 +CNC(=O)Oc1cccc(c1)N=CN(C)C,1.3028537931325515,1.2479822997809782,-0.1282799963723733,2.733987582637476 +CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.3035350779518262,1.7295132231018862,0.5164622207317076,2.0906079351719447 +Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,1.3042272439105307,1.4927514860812132,0.1492476686636599,2.4592068191574015 +CN(C(=S)SSC(=S)N(C)C)C,1.3054682425270534,1.3202996191280358,0.17250673141626782,2.438429753637839 +CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.307119849075873,1.4910530201781254,-0.19683998085101018,2.8110796790027566 +CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.3079662184877947,1.8628991954208771,-0.08030389598637466,2.696236332961964 +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.308217440737547,1.2174242750644266,-0.002863905163349667,2.619298786638444 +CNC(=O)ON=C(SC)C,1.3101610828007042,1.0595589658676712,-0.0012303268176054871,2.621552492419014 +O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.310550418998041,1.863247733673337,0.17580816272581345,2.4452926752702684 +CNC(=O)ON=CC(SC)(C)C,1.313523433392378,3.279352906359489,0.2924126691237363,2.3346341976610194 +[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.3138664186339946,1.5566118285721733,-0.2857382174003884,2.9134710546683777 +CON(C(=O)Nc1ccc(cc1)Br)C,1.3194571635701056,1.5797464954135645,0.13604624420992417,2.502868082930287 +COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.319787673199856,3.2319615946008633,-0.09120107789820442,2.7307764242979164 +CNC(=O)Oc1cc(C)c(c(c1)C)C,1.3219719829977477,1.286098038116031,-0.006178873589317568,2.650122839584813 +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.3276450262820874,2.309954619710552,0.01050310082991257,2.644786951734262 +COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.3337522366760213,-0.04898530257071102,-0.2881808117698921,2.955685285121935 +CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.3343022162605402,0.5227050622218726,0.5623405369520988,2.106263895568982 +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.3374148519501756,0.3629004385826259,-0.15685472233776898,2.8316844262381204 +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,1.339462509585812,1.4854920926979605,-0.39256582937526363,3.0714908485468877 +Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.3406614918652908,0.24986813023130466,0.12045569435355064,2.560867289377031 +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.3437723607677727,2.119602942245447,-0.07950855449112981,2.767053276026675 +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.3521424210858932,1.9272355789492495,0.27606799045461794,2.4282168517171687 +CN(C(=O)Nc1ccc(cc1)Cl)C,1.354109574177273,0.2011767757795997,-0.012350409651098682,2.7205695580056446 +O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.3574710957051355,1.187507779053734,0.10187729788227728,2.6130648935279934 +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.361171042992204,2.016567677914724,-0.07850298624553464,2.8008450722299427 +O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.3698589049256278,0.7134465170165842,0.07258101921518212,2.6671367906360732 +N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,1.3700193296303318,0.40346887816639565,0.01872019982443418,2.7213184594362296 +CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,1.3752864462405248,0.6026162443427237,0.7437198451848923,2.006853047296157 +CNC(=O)ON=C(C(=O)N(C)C)SC,1.3757415317892723,1.6507613373118732,0.12957787608934646,2.6219051874891983 Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,, Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,, -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.379917002340112,0.18978765094763042,-0.1515494265041497,2.9113834311843734 -CNC(=S)S,1.382295477646131,1.3967148564744987,0.4189089121287497,2.345682043163512 -CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.3838684962092982,1.2841971462426878,-0.264229596031341,3.0319665884499374 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.386523448128055,1.9591604053146598,0.3235757162832853,2.449471179972825 -CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.3899382463752885,1.5453990229022387,0.2770294160395004,2.5028470767110766 -CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.3922610422638648,1.2267915364902278,0.1594407591815783,2.6250813253461516 -[S]C(=S)NCCNC(=S)S[Mn],1.3935565650392694,0.597669823868334,0.7607612014055313,2.0263519286730074 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.3951965968844653,0.24986813023130466,0.24771582189044672,2.542677371878484 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.4127230737371232,2.3457079184197034,0.15827057927694943,2.667175568197297 -CNC(=O)Oc1ccccc1OC(C)C,1.4158497040223983,0.6305406884193396,-0.3121720110098958,3.143871419054692 -CCSC(=O)N(CC(C)C)CC(C)C,1.4179792374641182,0.33720440522271905,0.32759793938470616,2.50836053554353 -CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4180272609535562,1.4674749278877894,0.4624960034063431,2.3735585185007695 -N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.4182856414969316,1.8250684064715574,0.2319662491073513,2.6046050338865117 -CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.4225592929529958,0.9654517529015312,-0.012239705830195069,2.857358291736187 -COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,1.424929860715993,1.2066217621691122,0.05379297772117897,2.7960667437108073 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.4342758436776817,2.309954619710552,0.24775070988304715,2.6208009774723164 -N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.4541626099018756,1.1046327112266383,0.525661463481545,2.382663756322206 -CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4789245196065743,0.5227050622218726,0.46682957753710164,2.4910194616760473 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.4794234345782487,1.280188271227964,0.2407306237496729,2.7181162454068244 -O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.4795014064844474,1.8510890068906436,0.6331117762336996,2.3258910367351953 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.4871324724134256,0.5918350597992886,-0.18797475904136185,3.162239703868213 -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.492695778588503,1.4237162949891773,-0.10439180391907854,3.0897833610960848 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.5002044566419026,2.408089899068857,0.36501816964511025,2.6353907436386947 -N#Cc1cc(Br)c(c(c1)Br)O,1.5004518554159707,1.5392524581558031,0.584912231648635,2.4159914791833064 -Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.5071592595213847,1.0855457707987952,0.05888502443410126,2.955433494608668 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.510622044469351,1.2174242750644266,0.09409595095694545,2.9271481379817565 -CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.510828960449742,1.3996588688637353,0.0195817533003817,3.0020761675991023 -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.5142770926570992,1.13636788955756,0.06137165869970462,2.9671825266144936 -COP(=O)OC,1.5178664427474622,0.04158425126817697,, -CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.520429509048912,1.1449627881453102,0.16379045405890857,2.8770685640389155 -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,1.527328238707251,1.4854920926979605,0.10407429195638551,2.9505821854581167 -CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.5312396460277276,1.0653500770992892,0.9716610963352671,2.090818195720188 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,1.534578617450158,0.2448724686893053,0.44083386669847413,2.6283233682018414 -CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.5394090355735308,1.549581519063189,0.4936258990903486,2.585192172056713 -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.5450963787211034,1.6308806632155042,0.5002622764066729,2.589930481035534 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.54531762415464,1.7796314025521536,0.2793586771589911,2.811276571150289 -Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.555980038307922,1.4703900101310987,0.4166475735102815,2.695312503105563 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.5579864481862784,2.119602942245447,0.3478992407911754,2.7680736555813814 -COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.5644531327417555,-0.04898530257071102,, -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.5700218538499886,0.446231021019864,0.3986032859671178,2.741440421732859 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.570313450756677,2.2700099715097792,0.07430179438310458,3.0663251071302495 -N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.5885013294942023,0.7471227074362395,0.3546593570618153,2.8223433019265896 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.600790005408212,2.016567677914724,0.376618407439139,2.824961603377285 -COP(=O)(OC=C(Cl)Cl)OC,1.6053043967728167,2.011905013931404,0.34066104368378447,2.869947749861849 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.6244515686811853,1.3639034458432429,-0.09605635193798467,3.344959489300355 -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,1.6278800180616648,-1.0215200641140327,, -CN(NC(=O)CCC(=O)O)C,1.6278800180616648,-0.48205851709131187,, -CC(=C)C(=O)O,1.6278800180616648,-0.4594980326196918,, -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.6291203975876314,2.086832774211438,-0.05653256173661947,3.314773356911882 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.6302100270900433,1.0712884029059895,0.1298267545303291,3.1305932996497576 -Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.6371453945917238,1.896880746454286,0.20495721523554433,3.0693335739479033 -Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.6382800889467737,1.5590909179347823,0.165501218649309,3.1110589592442386 -[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],1.6409181688247632,-0.5664846315071651,0.33823092004726174,2.9436054176022646 -CNC(=O)ON=C(C(=O)N(C)C)SC,1.6473763105525068,1.6507613373118732,0.2162860448679116,3.078466576237102 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.6495140403826296,1.971062922929322,0.4877558642945259,2.8112722164707336 -COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,1.6599966823876375,3.0223586898833017,0.1758667973491448,3.14412656742613 -CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.6643179194266682,2.2845565889047834,0.45672670312980546,2.8719091357235307 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.669385840129924,1.7450328710979002,0.005797390909041855,3.332974289350806 -CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.6712126176954356,2.1597809534601558,0.3910702395233612,2.95135499586751 -COP(=O)(NC(=O)C)SC,1.6953092365957303,0.7187847673886838,-0.9516500828618242,4.342268556053285 -CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.6960290122777488,2.003948257998995,0.29936326651896494,3.092694758036533 -COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,1.7085429637205707,0.8082696066371436,0.4067021283723806,3.0103837990687605 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.7169642229837496,1.5497336697290072,0.3607486858355238,3.0731797601319757 -Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,1.7339967153851132,2.004066604522654,-0.8901479403388493,4.358141371109076 -CNC(=O)ON=C(SC)C,1.7365301072207215,1.0595589658676712,0.46523625509728017,3.007823959344163 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.742221023435152,1.7106563548813654,0.4466117817190427,3.0378302651512614 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.7448774467888812,2.1221450940410347,0.19593486973547414,3.2938200238422883 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.759752172760447,1.449984340853399,0.308552475297061,3.210951870223833 -CCNc1nc(NCC)nc(n1)Cl,1.7632181672426603,1.5929887382061456,0.5102257533226495,3.016210581162671 -CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.7639491862512324,1.6042019938366077,0.1505187203067675,3.3773796521956974 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.767901058214392,1.7843888703871507,0.04038136337736886,3.495420753051415 -COC(=O)/C=C(/OP(=O)(OC)OC)\C,1.7725785333379904,2.8064580114337825,-0.09513284137093891,3.6402899080469195 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.7800077458098076,2.1159129945213895,0.6870634345233175,2.8729520570962976 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.7807475299685103,1.2211327542550814,0.4421888114519319,3.1193062484850884 -COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.8457604826759217,0.2627675885591969,0.3271786575951392,3.3643423077567043 -S=C1NCCCN1,1.8587435973408064,1.34157008240595,1.0129515065485406,2.704535688133072 -C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.8639454640662878,1.5351529104366932,0.7354942854180064,2.992396642714569 -CNC(=O)CSP(=S)(OC)OC,1.8647436303349254,2.962374330085281,0.6663337583725297,3.063153502297321 -CCNc1nc(SC)nc(n1)NC(C)(C)C,1.8705881039199843,1.2065658549221894,1.0513872821336372,2.689788925706331 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.8719931905678855,1.6922125433461526,0.26035294504194884,3.483633436093822 -O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.8745361541546286,1.187507779053734,0.6247535512645341,3.124318757044723 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.8771395282919472,1.876475019057268,0.8166846368672727,2.9375944197166217 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.8813790670219723,2.849366346253572,0.40763229142519375,3.355125842618751 -CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.8994166362355374,1.3926307718235211,0.3776465080943179,3.421186764376757 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.9238635587787793,1.7998885403761986,0.9399001022457241,2.9078270153118346 -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.929151565925605,3.8661251994963206,0.6629902056059882,3.1953129262452222 -O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.932264756642248,1.598814644976232,0.3957643233696324,3.4687651899148637 -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,1.9488199224480207,2.640031784174095,1.1080072145466913,2.78963263034935 -CCCSP(=O)(SCCC)OCC,1.9547985606961888,1.997013659143215,-0.11219492220570393,4.021792043598081 -CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,1.9555929851830003,2.8125920975774465,0.6760067421646265,3.235179228201374 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.0077407367076434,2.3299703776416365,0.6057428278769643,3.4097386455383223 -C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,2.0133632572882387,2.7420815496859414,1.1103583640189478,2.9163681505575294 -NC(=S)NNC(=S)N,2.0407985621259215,-0.7996024258846957,1.316970363283633,2.76462676096821 -CNC(=O)C=C(OP(=O)(OC)OC)C,2.074129104319336,2.6954017736563625,0.9592076988302818,3.18905050980839 -COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.0768835865792745,2.67993684040502,0.5885450646602073,3.5652221084983418 -CSCC(=NOC(=O)NC)C(C)(C)C,2.088007980593893,1.5609358621389502,0.7459395718880484,3.4300763892997375 -Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,2.0935701514533767,1.0357262236334814,0.4772969123127271,3.7098433905940262 -ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.1093390096555207,2.1973836067160732,0.23656583581540347,3.982112183495638 -O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,2.125190799788636,2.6230764755819704,-0.10623878237436246,4.356620381951634 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,2.140986731508027,1.8226655444942998,0.18639219037325794,4.095581272642796 -CCOP(=S)(SCSC(C)(C)C)OCC,2.1440182352614907,3.5709705331517814,0.24137975659210542,4.046656713930876 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.1715495247254393,2.5625231383014864,0.7434757088191897,3.599623340631689 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,2.172425662510246,1.5738792912533845,0.9439312636192008,3.400920061401291 -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,2.1815434580331385,2.9375684468373877,0.2020659285814188,4.161020987484858 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.1925367918530725,2.0557292560677216,0.8967765580362144,3.4882970256699304 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,2.2024992599301187,1.5561583389288367,1.0194986907916475,3.38549982906859 -COC(=O)C=C(OP(=O)(OC)OC)C,2.2470717186030287,2.8064580114337825,0.5812762521867982,3.912867185019259 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.256718563421036,2.30671720992754,0.636497641461923,3.8769394853801487 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.2573500144045906,2.7014962455330385,0.983830594811441,3.53086943399774 -CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.2607890198577003,2.535123128541814,0.6766553137624485,3.8449227259529524 -COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.261389925000212,2.574873529491226,0.8637700777135244,3.6590097722868995 -CCOP(=O)(SC(CC)C)SC(CC)C,2.274908243233467,3.0598482394569304,0.24625096540036662,4.3035655210665675 -CCOP(=O)(N1CCSC1=O)SC(CC)C,2.284570211955992,2.8725388374884626,1.0804188781469477,3.488721545765036 -ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,2.2864491849987356,0.7139468805215903,0.974739052968828,3.5981593170286432 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.2913946824977707,1.7871861885535514,-0.35085349874423466,4.933642863739776 -CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.330423553663292,2.3806193392221147,0.6762323673160044,3.984614740010579 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.3397325239579154,2.303556236861001,0.9610869601946705,3.7183780877211605 -CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.3429361334636187,1.8436697332452026,1.9307661010261465,2.7551061659010907 -CCSCCSP(=S)(OCC)OCC,2.349776223569171,3.438385878959815,0.4760942100133698,4.223458237124972 -CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.3764881203285557,2.1632497125104866,0.8016814120571933,3.9512948285999183 -CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.3785380318895384,1.890691494753251,1.2719948481320027,3.485081215647074 -CNC(=O)CCSCCSP(=O)(OC)OC,2.3820322549246167,2.7260038862407203,-0.5944288760490517,5.358493385898285 -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,2.418738895345768,2.7553159367231137,0.8864216671683454,3.9510561235231907 -Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.4320375169628066,2.1476664224397912,0.7594819711631875,4.104593062762426 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,2.4524142559287494,1.7666484723467257,0.7272106378930265,4.177617873964472 -Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.4845045705184723,2.13623711914471,0.7655357932954678,4.203473347741477 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.501354027409459,1.730499539157225,0.9029005692425425,4.099807485576375 -CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,2.5154411659647122,1.4232556456725831,1.5023323991156983,3.528549932813726 -CSc1ccc(cc1C)OP(=S)(OC)OC,2.5244749683739007,2.7913436994927525,1.2544244231987622,3.794525513549039 -Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.587422569064476,2.100015437450609,1.3231263435867218,3.85171879454223 -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,2.674364113781924,2.804590566004922,1.59476804453988,3.753960183023968 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.6767074327734397,1.9296681814287735,1.3629123315987632,3.990502533948116 -CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.700054663707497,1.4477577716432979,1.177097959949158,4.223011367465836 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.8296542206187136,4.562186041152654,1.59935839460501,4.059950046632418 -CCS(=O)CCSP(=O)(OC)OC,2.833673736534598,3.0490123894936456,, -ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,2.8471640349220664,4.7084979508104,, -COP(=O)(SCCS(=O)(=O)CC)OC,2.930101302330523,2.9416499077893463,, -CCSCCSP(=O)(OC)OC,3.0743872950306823,2.8181849850005256,2.434481989422302,3.7142926006390624 -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.116078412145204,3.740818519614037,1.5794010281299269,4.6527557961604815 -ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.1729635404826855,3.083217020933727,1.3193718587273227,5.0265552222380485 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.2373095034705766,3.5323677092073256,1.4353164821186242,5.039302524822529 -N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.3722366140918925,2.0938643699223247,1.820716779874878,4.923756448308907 -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.386715010097267,3.0473780315254384,1.960203658120761,4.813226362073774 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.4390553445177963,1.739337981479663,2.0537636100041934,4.8243470790314 -ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.883314815195474,2.7357253846684157,2.273633647462583,5.492995982928365 -ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,4.204811338178404,2.8917394950235265,, +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.3765347345021415,1.2716218656999372,-0.18983649303391958,2.9429059620382025 +CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.378317104438985,1.6042019938366077,-0.2202911986369478,2.976925407514918 +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.3807307465535192,1.283689342200183,-0.22542976585288121,2.9868912589599197 +CN1CN(C)CSC1=S,1.3847712200322415,1.4859838195993507,0.3749058704380641,2.394636569626419 +CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.3908199546392155,1.2841971462426878,-0.1514096229997557,2.9330495322781864 +CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.390983011736706,2.3796869305976593,-0.1634523014271596,2.9454183249005714 +Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.3952765435547008,2.4811177240761255,0.40122684098617634,2.3893262461232254 +Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.3969232737280444,1.0357262236334814,-0.20067673723262103,2.99452328468871 +Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.4017184344596838,1.5590909179347823,-0.023052263001102524,2.82648913192047 +O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.4058576229173794,1.598814644976232,-0.2774714703147596,3.089186716149518 +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.406832520959524,1.411773125869789,-0.012058070334355353,2.8257231122534034 +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4093360539553053,1.6922125433461526,-0.1401202149895613,2.958792322900172 +CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.4183604912809387,1.2735988378970775,0.03135200050551634,2.805368982056361 +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.423792471884106,3.8661251994963206,-0.20932008494827592,3.056905028716488 +CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.4248676765052706,1.0653500770992892,0.02242347749934992,2.8273118755111915 +N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.4288715538103522,0.2957207588154646,0.003201100058004558,2.8545420075627 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.4321518451401627,1.7998885403761986,0.3857802001529289,2.4785234901273965 +Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.4372850895282194,1.896880746454286,0.012118882604006842,2.862451296452432 +CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.4394272679209885,1.3926307718235211,-0.15212099774120147,3.0309755335831783 +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.439796927393585,0.8165675546114508,0.06277128174998481,2.816822573037185 +N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.4428995681989294,1.8250684064715574,0.0885508616125934,2.7972482747852654 +Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.4432588933925101,1.7796314025521536,0.2764114870549115,2.6101062997301088 +O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.4450752062531877,2.849366346253572,-0.2565220319638086,3.146672444470184 +CCSC(=O)N(CC(C)C)CC(C)C,1.4497869026766137,0.33720440522271905,0.2937014028245857,2.6058724025286417 +CSCC(=NOC(=O)NC)C(C)(C)C,1.4497907620936532,1.5609358621389502,0.24856103214001557,2.651020492047291 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.4539785647314944,2.1159129945213895,0.34219295587790555,2.5657641735850834 +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.4591611007006464,2.0557292560677216,0.04791839011530885,2.8704038112859838 +Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.462024417341419,1.820333331309502,0.030722954762538723,2.893325879920299 +COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.463249138493651,0.9758017677931314,0.582010613991712,2.34448766299559 +N#Cc1cc(Br)c(c(c1)Br)O,1.463581945016481,1.5392524581558031,0.262964449783853,2.664199440249109 +OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4642868108532394,1.550259406220714,-0.17065325198977144,3.0992268736962503 +Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.4687426915399937,1.1201303088977508,0.17977026050737965,2.7577151225726078 +[S]C(=S)NCCNC(=S)S[Mn],1.4774552173062503,0.597669823868334,0.7891242891010933,2.165786145511407 +CCNc1nc(NCC)nc(n1)Cl,1.4776584774393031,1.5929887382061456,0.15951904793875027,2.795797906939856 +CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.48762305214816,2.003948257998995,0.3843205614681806,2.5909255428281392 +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.4943072544094311,3.558351987474352,0.1405737192124472,2.848040789606415 +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,1.4943809493123354,2.9375684468373877,-1.4015345555490764,4.390296454173747 +CCOP(=O)(N1CCSC1=O)SC(CC)C,1.4979892422849481,2.8725388374884626,-0.23724292312131445,3.233221407691211 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5034543587085374,0.8323812299293085,0.3571761870252119,2.649732530391863 +CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.510714332115878,0.28374617410396336,0.6040872299011639,2.4173414343305923 +CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5151314574044454,2.2845565889047834,0.2637783758195815,2.7664845389893093 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.5268254689493204,2.138294674164148,0.3417671372706499,2.711883800627991 +CCNc1nc(SC)nc(n1)NC(C)(C)C,1.540256544113929,1.2065658549221894,0.41396557887484353,2.6665475093530144 +Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.546975285384068,2.13623711914471,-0.03676593677592788,3.1307165075440637 +CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.5486716242337615,2.1597809534601558,0.3142734981750148,2.7830697502925084 +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.5557100039232208,1.9591604053146598,0.602178342698833,2.5092416651476084 +O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.5557543503677744,1.8510890068906436,0.6620444781134694,2.4494642226220793 +Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.564680723553723,1.4703900101310987,0.3704152792333808,2.758946167874065 +CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,1.5661964246076923,2.3820356307764845,-0.2939423531187706,3.426335202334155 +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,1.5670366700443346,1.895001050700366,-0.2806753678805365,3.4147487079692054 +Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,1.5715119391380827,0.7618534935689649,1.2007712667543071,1.9422526115218584 +CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.5724888705888804,1.3639034458432429,0.22528817371857812,2.9196895674591827 +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,1.573722987820196,0.2760684247270624,0.24220667028052967,2.905239305359862 +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.57761382376207,1.386909067965439,0.3491471615228592,2.8060804860012807 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.58597512528608,1.5738792912533845,0.4553593332107906,2.7165909173613696 +CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.5900319552755027,1.4025399993727952,0.4647939851876066,2.7152699253633985 +S=C1NCCNC(=S)S[Mn+2]S1,1.5952714333520133,0.9643301653483193,0.7088978152681928,2.4816450514358337 +CNC(=O)Oc1ccccc1OC(C)C,1.5962156753960515,0.6305406884193396,0.06961730547394929,3.1228140453181537 +CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.5981891124791536,1.7106563548813654,0.28933589861799147,2.907042326340316 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.6019256631216303,1.225205758260884,0.29326833862445745,2.9105829876188034 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.6251026940394142,2.3457079184197034,0.5251843397938543,2.725021048284974 +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.6294805119564195,1.6308806632155042,0.04257637899087219,3.216384644921967 +C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.6341986447580006,1.5351529104366932,0.24834238975844425,3.020054899757557 +CCCN(C(=O)SCC)CCC,1.639754220602334,1.1011057762548884,0.5260411662492745,2.7534672749553932 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.6433139772417749,1.2211327542550814,0.41430132894447147,2.8723266255390785 +CCOC(=O)C=C,1.644524634651488,-0.39394353931557446,-0.1738864448958406,3.4629357141988164 +c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6500253885680294,1.7379002714577032,0.06123196353799987,3.238818813598059 +Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.6505831612165638,2.1476664224397912,0.24538429370779768,3.05578202872533 +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.6575916122501972,0.3241850105488455,0.143876259368505,3.1713069651318895 +COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,1.6702942697284184,0.4417235394286475,0.23875240754083826,3.1018361319159986 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.6778901940347382,1.5561583389288367,0.6152333603830735,2.740547027686403 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.7473626087218723,1.876475019057268,0.5845373152229527,2.910187902220792 +COP(=O)(OC=C(Cl)Cl)OC,1.7615497964153648,1.997268865188937,0.25173920775969694,3.2713603850710324 +O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,1.7740872834754666,2.6230764755819704,-0.7245323947662452,4.272706961717178 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.7815778272523148,2.7014962455330385,0.5196680723897329,3.0434875821148966 +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.795590067375523,1.7666484723467257,0.16573152236983835,3.4254486123812073 +CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.8074589077168026,1.1449627881453102,0.5266130575383507,3.0883047578952545 +CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,1.8277766335286478,2.839351425563838,-0.06499733701923693,3.7205506040765326 +COP(=O)OC,1.8279105472397785,0.04158425126817697,-0.6443340832122497,4.300155177691806 +Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.8307136004539832,1.0855457707987952,0.2832342982284275,3.378192902679539 +ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.851906374011737,1.458183705956146,0.591492589949155,3.112320158074319 +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.8614481416946163,2.4732602189766197,0.2473945660653858,3.475501717323847 +O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,1.87217559199679,1.7871861885535514,-0.6705739491312015,4.414925133124782 +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.8831610025677115,2.086832774211438,0.48333227757838837,3.2829897275570348 +ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,1.8971853202673066,0.7139468805215903,0.6622816199475621,3.132089020587051 +Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9025159508742326,2.100015437450609,0.4284122238321677,3.3766196779162976 +Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,1.9099779703588244,2.004066604522654,0.6059603892466172,3.2139955514710317 +CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,1.9121399205505902,2.535123128541814,0.3771561192068269,3.4471237218943536 +ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,1.9128848268316967,2.1973836067160732,0.08744309210899726,3.738326561554396 +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.912902618331208,1.7843888703871507,0.21884086558512883,3.6069643710772867 +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.9599632764430135,2.2700099715097792,0.7309889832139598,3.188937569672067 +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.9673021533881685,0.5918350597992886,0.4034226943039847,3.531181612472352 +CCOP(=O)O,1.978023671262157,-0.5604685709801248,0.5450293669199906,3.4110179756043237 +COc1sc(=O)n(n1)CSP(=S)(OC)OC,1.985706373091288,2.3299703776416365,0.5468970802725801,3.424515665909996 +COC(=O)C=C(OP(=O)(OC)OC)C,1.9858909311194362,2.8064580114337825,0.24747343232003471,3.7243084299188376 +CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.9904611954951374,1.3996588688637353,0.47651522282937986,3.504407168160895 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.9938083115298457,2.303556236861001,0.632616212422016,3.3550004106376754 +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.9971075931020605,1.723342922261923,0.4739219215863262,3.520293264617795 +CSc1ccc(cc1C)OP(=S)(OC)OC,2.011034491151231,2.689282029336228,0.5815405624142271,3.4405284198882344 +CC1OC(C)CN(C1)C1CCCCCCCCCCC1,2.018512220016835,0.3159000388714622,-2.0016013474628704,6.0386257874965406 +C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,2.032758197249198,2.7420815496859414,1.2097277190059579,2.8557886754924384 +CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.0465449225178447,2.3806193392221147,0.08840889879243408,4.004680946243255 +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.102720515228063,2.305860052357369,0.8232207382833785,3.3822202921727476 +CCSCCSP(=S)(OCC)OCC,2.1103239160121636,3.438385878959815,0.3301542820636827,3.8904935499606443 +CNC(=O)C=C(OP(=O)(OC)OC)C,2.1147318619632216,2.6954017736563625,0.6545544758131765,3.5749092481132667 +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,2.123829757547929,2.640031784174095,1.2803135754719,2.967345939623958 +CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.1259146656679007,2.8125920975774465,1.0831870860760793,3.168642245259722 +CCOP(=S)(SCSC(C)(C)C)OCC,2.2211493084832035,3.5709705331517814,0.2568837914151445,4.185414825551263 +COC(=O)/C=C(/OP(=O)(OC)OC)\C,2.2212791792893354,2.8064580114337825,0.4996560752090069,3.942902283369664 +COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,2.2282127569876047,0.8082696066371436,0.7205204437073032,3.735905070267906 +COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.275404265818225,2.67993684040502,0.8422079407229002,3.70860059091355 +CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.282546281013784,2.1632497125104866,0.6748418308052933,3.890250731222275 +CNC(=O)CSP(=S)(OC)OC,2.3060162938365596,2.962374330085281,1.0669760920563172,3.545056495616802 +CCOP(=O)(SC(CC)C)SC(CC)C,2.3194412235810904,3.0598482394569304,0.5024533781765481,4.136429068985633 +COP(=O)(NC(=O)C)SC,2.34749062504723,1.2918419668114822,-1.022246548499655,5.717227798594115 +COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.3898085771714186,3.0223586898833017,1.0094113339950228,3.7702058203478144 +S=C1NCCCN1,2.390412801985907,1.34157008240595,, +NC(=S)NNC(=S)N,2.3904128019859074,-0.7996024258846957,, +[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],2.4069485691365715,-0.5664846315071651,0.9493571072441309,3.864540031029012 +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.4336112067494957,1.730499539157225,0.8181996826358509,4.049022730863141 +CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.4476587976879918,1.8436697332452026,1.7238078805430137,3.17150971483297 +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,2.4666322356881727,2.804590566004922,0.7010481057723716,4.232216365603974 +CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,2.4766186828261607,1.4232556456725831,1.472614491351066,3.4806228743012557 +CCP(=S)(Sc1ccccc1)OCC,2.4962252086018744,1.9427021271839109,0.6179820352421075,4.374468381961641 +CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.5187418309796543,1.4477577716432979,0.9582763795346354,4.079207282424673 +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.5301602434358723,1.9296681814287735,1.2828893034725446,3.7774311833992 +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.5385292121308836,2.30671720992754,1.0094721259340802,4.0675862983276865 +CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.5394050280479163,1.890691494753251,1.5347669501457983,3.5440431059500344 +CNC(=O)CCSCCSP(=O)(OC)OC,2.5778741717135465,2.7260038862407203,0.3974283418650204,4.758320001562073 +CCCSP(=O)(SCCC)OCC,2.6334950605530407,1.997013659143215,0.9653649591322446,4.301625161973837 +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,2.703189541429479,2.7553159367231137,1.257612348183345,4.148766734675613 +COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.7492501168671035,2.574873529491226,1.251664706647413,4.246835527086795 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,2.7915384418559293,3.5323677092073256,1.6021088839037474,3.980967999808111 +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,2.7954506728469037,3.740818519614037,1.4025668322249556,4.188334513468852 +CCSCSP(=S)(OCC)OCC,2.8616362886065176,3.211485180279816,1.0905835370280474,4.632689040184988 +N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,2.898482185191011,2.0938643699223247,1.5588105331797628,4.238153837202259 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.925462082455974,4.562186041152654,1.8222485954028815,4.028675569509066 +CCSCCSP(=O)(OC)OC,3.137923245624159,2.8181849850005256,2.32548875738551,3.950357733862808 +ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.419782167847504,3.083217020933727,2.047892140699007,4.791672194996001 +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.644479989696106,1.910554141726166,2.534495859798208,4.7544641195940045 +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.6771815320591204,3.0473780315254384,2.5654815817162637,4.788881482401977 +ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.686075155062475,2.7357253846684157,2.2069001904339114,5.165250119691039 diff --git a/data/training_log10-cv-0.id b/data/training_log10-cv-0.id index 4195415..e167ced 100644 --- a/data/training_log10-cv-0.id +++ b/data/training_log10-cv-0.id @@ -1 +1 @@ -58a1992aa8ae8b087f98555f +58a1e21ba8ae8b489134a87e diff --git a/data/training_log10-cv-1.csv b/data/training_log10-cv-1.csv index 971088d..86b3795 100644 --- a/data/training_log10-cv-1.csv +++ b/data/training_log10-cv-1.csv @@ -1,612 +1,634 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high -CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.5990308971340794,-1.2234180569052944,-3.3787001957270544,0.18063840145889576 -CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.506935118297497,-1.2981322917796099,-3.5670067396209735,0.5531365030259794 -OCC(C1OC(=O)C(=C1O)O)O,-0.9621435906796685,-1.0921270756293922,-3.9472508661364274,2.0229636847770904 -OCC(CCl)O,-0.9132277483131674,1.28425735093239,-2.043910044935811,0.21745454830947586 -CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,-0.878131679479195,0.47171335503894035,, -CC1CCC(C(C1)O)C(C)C,-0.851234401477951,-0.5791888919086445,-2.878879473571272,1.1764106706153696 -CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.5595839065424606,0.00221620394895718,-2.690684372423031,1.57151655933811 -NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.5238794987528514,0.5145909236774223,, -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,-0.4577220026311498,-0.1491266997426143,-2.125352024974164,1.2099080197118641 -ClCCP(=O)(O)O,-0.4351136949826928,0.01317015194810528,-0.8597506664263443,-0.010476723539041222 -OCCO,-0.39233005844539753,-1.1709068089307477,-3.3997990924353267,2.6151389755445313 -Nc1ccc(c(c1)N)O,-0.2955399983753898,0.6959836634792338,-1.664188446060062,1.0731084493092826 -CCCOC(=O)c1ccc(cc1)O,-0.28871081639873497,-0.9203372888854956,-2.1694695683063894,1.5920479355089192 -CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.2800293836749674,0.29065370490612896,-2.204203967323801,1.6441451999738665 -COC(=O)c1ccccc1C(=O)OC,-0.25905567799142365,-1.0128372247051722,-1.9891461026277897,1.4710347466449423 -CCCOC(=O)NCCCN(C)C.Cl,-0.23577519115137469,0.17556824925514547,-1.6366438264435859,1.1650934441408363 -OC(=O)c1ccc(cc1N)N(=O)=O,-0.20772036026882634,-0.8133274093241547,-1.8319627148206292,1.4165219942829763 -COC(=O)c1ccc(cc1)O,-0.18966588679524168,-0.9938284615355355,-1.8932752915631468,1.5139435179726635 -C[N]1(C)CCCCC1,-0.1888382810097049,-0.11839701195157529,-1.5709959523053045,1.1933193902858947 -ClCC[N+](C)(C)C.[Cl-],-0.186826916276379,0.10193883123023993,-1.257076751134217,0.8834229185814589 -CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,-0.1802443269170428,1.5677685143097857,-1.9217020568614258,1.5612134030273401 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.16400668645347505,0.08181233864107436,-1.5086012988477102,1.1805879259407601 -OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,-0.1428870221499999,1.6296719922204896,-1.211290344900526,0.9255163006005261 +OCC(CCl)O,-0.9707911381611163,1.28425735093239,-2.115528623885639,0.17394634756340643 +OCC(CO)O,-0.9413815086006493,-1.8735472827377653,-2.5470185123347324,0.664255495133434 +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,-0.895085458736845,-0.1491266997426143,-2.544402909384642,0.7542319919109522 +CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,-0.770888285233143,0.47171335503894035,-1.3789864311820421,-0.1627901392842439 +NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.6871464313519101,0.5145909236774223,-1.7727191464665095,0.3984262837626892 +CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.5420512971731719,-1.2234180569052944,-2.5773842878060433,1.4932816934596993 +OCCNc1ccc(cc1OCCO)N(=O)=O,-0.5052170581552596,0.024388995821753138,-2.4981736682006694,1.48773955189015 +CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.4495108251445931,-1.2981322917796099,-2.3269130269838874,1.4278913766947012 +O=C1OC(=O)c2c1cccc2,-0.43027976836539006,-0.9031171295488665,-2.1609218616120183,1.300362324881238 +CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.4268875639324976,0.29065370490612896,-2.5396365269319165,1.6858613990669211 +ClCCP(=O)(O)O,-0.4264812456047875,0.01317015194810528,-1.038487081209595,0.18552459000001997 +Nc1ccc(c(c1)N)O,-0.4104504343790045,0.6959836634792338,-1.831254780431957,1.010353911673948 +Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,-0.3892146805494954,0.26105304667829976,-1.5904986437096373,0.8120692826106466 +NC1=C(Cl)C(=O)c2c(C1=O)cccc2,-0.3889046418066561,1.8563607647254567,-2.152157004268687,1.3743477206553747 +CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,-0.3716169155459931,1.6306542448653294,-2.0232265988340905,1.2799927677421041 +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,-0.3601682952361164,0.49322784366936995,-1.7856514934163865,1.0653149029441535 +CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.32786437291687104,-0.3335681749239878,-2.3067513224140628,1.6510225765803208 +C[N]1(C)CCCCC1,-0.30109578582612123,-0.11839701195157529,-1.5499135268132476,0.9477219551610052 +CC1CCC(C(C1)O)C(C)C,-0.2624927813642775,-0.5791888919086445,-2.1003680178568076,1.5753824551282525 +CCCOC(=O)NCCCN(C)C.Cl,-0.24842525359827383,0.17556824925514547,-1.511767826721954,1.0149173195254064 +ClCC[N+](C)(C)C.[Cl-],-0.24295344014941353,0.10193883123023993,-0.7883686703425196,0.30246179004369245 +CCOC(=O)c1ccccc1C(=O)OCC,-0.2268158586419338,-1.300073495267144,-1.7997165170729867,1.3460847997891192 +CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.20228154902072948,0.00221620394895718,-2.1229637413123195,1.7184006432708605 +OC(=O)c1ccc(cc1N)N(=O)=O,-0.19427004759025834,-0.8133274093241547,-1.692816278187841,1.3042761830073244 +Clc1ccc(c(n1)C(=O)O)Cl,-0.1884354303514144,0.10720996964786836,-1.7393154285979513,1.3624445678951225 +CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,-0.14938309358447668,1.5677685143097857,-2.0559241980780625,1.757158010909109 +OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.14801920150040324,-0.08253405287271362,-1.0229359127310087,0.7268975097302022 O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,-0.1338986430338923,-0.24373236455264888,, -COc1ccc(c(c1)OC)N,-0.12683307035584257,-0.2557065825826247,-1.5868779696312547,1.3332118289195694 -COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,-0.11080955223775643,0.22228326139037405,-1.3356923878025506,1.114073283327038 -OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.10464463933653399,-0.08253405287271362,-0.8704818840695987,0.6611926053965307 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,-0.10459506368751414,1.4860902121726176,-1.2075113402913464,0.9983212129163181 -COC(=O)c1ccc(cc1)C(=O)OC,-0.1023433498376587,0.19130299738850176,-2.0790831918894632,1.8743964922141458 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,-0.09728778930181425,0.10815045306512698,-1.362379603892995,1.1678040252893664 -OCC(CO)O,-0.09200593463813578,-1.8735472827377653,-1.5002443834994685,1.3162325142231968 -CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],-0.08507490905483511,0.7526160071097443,-1.5169288333385944,1.3467790152289243 -NC1=C(Cl)C(=O)c2c(C1=O)cccc2,-0.07971254328745775,1.8563607647254567,-1.6196113938533914,1.460186307278476 -Oc1ccccc1c1ccccc1,-0.07796353321372629,-0.28207534976681126,-1.466557221107137,1.3106301546796844 -OCCNc1ccc(cc1OCCO)N(=O)=O,-0.07454063386124271,0.024388995821753138,-1.7493178612365894,1.600236593514104 -CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,-0.07297517507263612,-0.6072297750805989,-1.7473312026235726,1.6013808524783002 -CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,-0.06942031540244176,-0.07509896249967626,-1.3976112138418189,1.2587705830369353 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,-0.05919422163137683,0.5521445556544645,-1.1078088288220125,0.9894203855592589 -CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.05886614214687147,-0.3335681749239878,-1.930026308568185,1.812294024274442 -Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,-0.05728706193485478,-0.5235904048292048,-1.8505596025238633,1.7359854786541535 -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,-0.004746864488871946,0.8244012204816238,-2.027619111031146,2.018125382053402 -CC=Cc1ccc(cc1)OC,0.0040398753175577284,-0.3657125618924928,-1.3893801890472823,1.3974599396823977 -CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.028461980886631322,1.253093479525902,-1.4490065961582614,1.505930557931524 -CC(OC(=O)Nc1ccccc1)C,0.037165213701177535,0.7909678031634652,-1.6050644246317867,1.6793948520341417 -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.040541960227612917,0.7562924133382095,-1.2479429218549596,1.3290268423101854 -O=C1OC(=O)c2c1cccc2,0.04252915988193251,-0.9031171295488665,-2.238751828595367,2.3238101483592324 -Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.04259189735902166,0.26105304667829976,-1.1673662443112112,1.2525500390292543 -CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],0.04512480953232062,-0.07532793416325864,-1.2770770258838702,1.3673266449485115 -CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,0.052163591222432804,-0.6264019650606861,-1.700184318853062,1.8045115012979276 -OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.06265489045340787,-0.12313266431090161,-1.9048875714608975,2.030197352367713 -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.07039788671868291,-0.17788264326532469,-1.342386142856445,1.483181916293811 -CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.07069518499794519,0.6595162253742823,-1.317999498640508,1.4593898686363982 -ClCC[N+](C)(C)C,0.07505707439640094,-0.025387799890407722,-1.4666332722992004,1.6167474210920023 -CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.07737102561041664,1.050863812602303,-0.9946808945424738,1.1494229457633072 -CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.08282970533896905,-0.2291345059654671,-1.2462396081232365,1.4118990188011746 -COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.088480869258964,0.829269030662141,-1.7418244770354876,1.9187862155534157 -NCC(c1ccc(cc1)O)O,0.0919838301564625,-0.21274676478407128,-1.0718792904531798,1.2558469507661045 -COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.0920391485516098,0.3014732021092552,-1.2758071326631073,1.459885429766327 -Nc1ccc(cc1)O,0.10383049410144674,-0.7983951029360405,-1.3320934633641015,1.539754451566995 -CCCOC(=O)c1cc(O)c(c(c1)O)O,0.10881555246617222,-0.6097651056927426,-1.9984060645897999,2.2160371695221444 -CCCOC(=O)NCCCN(C)C,0.11097100318229614,-0.557735717818272,-1.0907708225895443,1.3127128289541365 -COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.11126358190407343,1.8865580460346785,-1.5237028589755914,1.7462300227837384 -COc1ccc(cc1)N,0.1233050508402187,-0.5853366276411315,-1.4264389833374236,1.673049085017861 -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.12726001365035602,0.49322784366936995,-1.714439087000447,1.968959114301159 -CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],0.13626580828292675,-0.2727695865517595,-0.7601013718554869,1.0326329884213403 -CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.13731477199578299,0.1213920435061682,-1.7759758501496528,2.050605394141219 -Oc1cccc2c1nccc2,0.15041935045770405,0.00650645523101598,-1.1955546675119908,1.496393368427399 -Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.15132699897106106,-0.8280021578068849,-0.8984999851239739,1.201153983066096 -OC(=O)CNCP(=O)(O)O,0.15438269350276548,-0.7584883683692722,, -OC(=O)c1ccccc1N,0.1735302775644194,-1.3023309286843994,-1.3337656919666874,1.6808262470955262 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.17394114017583165,-0.07114529045108281,-1.2842185224002396,1.632100802751903 -COC(=O)c1ccccc1O,0.19674440512859198,-0.3740330955456876,-1.4690034976201776,1.8624923078773616 -COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.20214106754035377,0.12325116643447916,-1.267461777507604,1.6717439125883118 -ClCC[N](C)(C)C,0.20222805026131574,-0.3507905474264569,-1.2542983734626576,1.6587544739852889 -CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.2039122136699001,0.742513420926119,-0.9641927773838885,1.3720172047236887 -COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.2089930666548773,1.5156004979460933,-1.3396808241241767,1.7576669574339314 -N#CCNC(=O)c1cnccc1C(F)(F)F,0.20977470807654724,0.7157046517694734,-1.9021263395534584,2.321675755706553 -COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.22064711257994352,0.9853114881276623,-1.1558013742109776,1.5970955993708644 -CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.22207364528629092,1.6306542448653294,-1.719625569146884,2.1637728597194656 -[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.2252767896034292,0.8854890951511256,, -Clc1cc(N)c(c(n1)C(=O)O)Cl,0.22666699304282306,-0.6840010770259624,-1.4617001982804931,1.9150341843661394 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.23439754635387103,-0.7065214948994436,-1.1094428322467569,1.5782379249544989 -c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.234418611006986,3.066963437904847,-1.4766933411166632,1.945530563130635 -Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.23519041433039156,-0.49516954484866715,-1.6376870975183209,2.108067926179104 -OC(=O)C1C2CCC(C1C(=O)O)O2,0.23750047646820988,0.20919427624554426,-0.37794397963736576,0.8529449325737855 -c1ccc(cc1)c1ccccc1OCC1CO1,0.26706547524769325,-0.3443333156812774,-0.9969539061826538,1.5310848566780404 -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.2754743420912285,0.6335399283045177,-1.2831396919409637,1.8340883761234206 -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.279947947498174,0.3475367308737387,-1.2287850191689529,1.788680914165301 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.2800683673759544,-0.12749354475678243,-1.1787903373504118,1.738927072102321 -O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.28996325320393446,-0.14983469671578495,-1.0152347293220696,1.5951612357299385 -COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.29075042364935133,0.26235420943811166,-1.2742839853576782,1.855784832656381 -C=Cc1ccccc1,0.2923018245178108,-0.43719545247852387,-1.8196944275824312,2.4042980766180526 -CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,0.29345081560067887,-0.9503599855766129,-1.3025121851653236,1.8894138163666816 -OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.30198259252309156,3.207356212694859,-1.3625125049024627,1.9664776899486456 -Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.3028864725807728,0.074095155651381,-1.315488670930945,1.9212616160924905 -CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.3035536546095912,-0.1774499209718248,-1.4328406114826195,2.039947920701802 -c1ccc(cc1)Nc1ccccc1,0.3147108528893075,0.7370982373458622,-1.5440933736284983,2.1735150794071134 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.3270057857380777,-0.4402319362267889,-0.8659160111582522,1.5199275826344076 -CSC(=O)c1cccc2c1snn2,0.33279645156249377,0.33646868040700656,-1.6526841238697618,2.3182770269947492 -Clc1ccc(c(n1)C(=O)O)Cl,0.33393587421324933,0.10720996964786836,-1.3294925209234623,1.9973642693499611 -CCCCOCC(OCC(O)C)C,0.33458266237929823,0.17218502835569832,-1.4434458060520987,2.112611130810695 -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.34031803626806734,0.8102570997584302,-1.5202057227176144,2.200841795253749 -Oc1ccccc1,0.3440294272469724,-0.5629111450476486,-1.4233026940779543,2.111361548571899 -COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.34576387193642266,0.5244304978725236,-0.9863589056897843,1.6778866495626297 -CCOC(=O)c1ccccc1C(=O)OCC,0.35057895649352716,-1.300073495267144,-1.3490268262246419,2.050184739211696 -COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.35316904734519206,0.7609258617641064,-0.8845318644519602,1.5908699591423443 -CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.35339158374173013,0.5209576284133699,-1.1661148849069654,1.8728980523904255 -COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.35607072072744084,-0.40196888769519956,-0.895731103121357,1.6078725445762387 -ClCC(=O)c1ccc(cc1)NC(=O)C,0.3658589942227799,-0.8730472649380243,-1.0800900773154098,1.8118080657609696 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.3661079998810488,1.2548939653344497,-0.5950787750967098,1.3272947748588075 +CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,-0.10054231102282876,-0.9503599855766129,-1.878910503296191,1.6778258812505336 +OCC(C1OC(=O)C(=C1O)O)O,-0.09658833450140505,-1.0921270756293922,-3.7096328396000007,3.516456170597191 +Oc1ccccc1,-0.08540836755885929,-0.5629111450476486,-1.8007049576591279,1.6298882225414093 +Oc1cccc2c1nccc2,-0.057207004164007515,0.00650645523101598,-1.4569786978611121,1.342564689533097 +Oc1ccccc1c1ccccc1,-0.040353045660242386,-0.4941128329258674,-1.3371344640553884,1.2564283727349037 +COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,-0.025110492583333626,0.829269030662141,-1.540649138063732,1.4904281528970647 +OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,-0.024663256878360042,3.207356212694859,-1.9868478969350862,1.9375213831783662 +Oc1ccc(c(c1)C(C)(C)C)O,-0.017320354955195218,-0.1315224289130697,-1.2664705518589447,1.2318298419485543 +CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,-0.015070267124624287,1.2405588028663024,-1.3521324566956958,1.3219919224464471 +CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.011302765107463196,-0.6097651056927426,-2.280780900157852,2.2581753699429252 +CCCOC(=O)NCCCN(C)C,-0.007896212213154837,-0.557735717818272,-0.9734026978469903,0.9576102734206806 +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.005515831148630828,0.08181233864107436,-1.5443102823989487,1.5332786201016873 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,-0.004525622447549446,0.4613885686555222,-1.3592098637847156,1.3501586188896169 +CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.005347918415067044,1.750413334955077,-1.856231054257385,1.8669268910875192 +CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.015358445890369367,1.1520080543334354,-0.9849550796658096,1.0156719714465483 +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,0.027463929127743564,1.539447927138442,, +O=Cc1ccco1,0.027463929127743564,0.2045023300575414,, +CSc1nnc(c(=O)n1N)C(C)(C)C,0.027463929127743564,1.1726371897097654,, +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,0.027463929127743564,-1.0215200641140327,, +Oc1noc(c1)C,0.027463929127743564,0.0003866941933463142,, +CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.027463929127743564,0.8708047366662293,, +CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.027463929127743564,0.9574638632778565,, +ClCC=CCl,0.027463929127743564,1.3376388791974851,, +CC1OC(C)OC(OC(O1)C)C,0.027463929127743564,0.6025814576486522,, +OC(=O)C=CC(=O)O,0.027463929127743564,-0.9690989294838307,, +[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.027463929127743564,0.2746274885785479,, +CNC(=N[N](=O)[O])NCC1COCC1,0.027463929127743564,-0.6902669794624975,, +CC(=C)C(=O)O,0.027463929127743564,-0.4594980326196918,, +CN(NC(=O)CCC(=O)O)C,0.027463929127743564,-0.48205851709131187,, +ClC=C,0.027463929127743564,1.6819157859967353,, +Oc1ccc(nn1)O,0.027463929127743564,-0.6494127520818966,, +ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.027463929127743564,2.8917394950235265,, +COc1ccc(c(c1)OC)N,0.028260148603989954,-0.2557065825826247,-1.481662420553112,1.5381827177610918 +CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,0.0329158196374588,-0.07509896249967626,-1.3554584843169493,1.421290123591867 +COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.04302753462933855,1.8865580460346785,-1.3826231029872253,1.4686781722459024 +CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.053926817932095535,0.7526160071097443,-1.4143783749808858,1.5222320108450769 +CSC(=O)c1cccc2c1snn2,0.06418482302563436,0.33646868040700656,-1.9120938754948062,2.040463521546075 +ClCC[N+](C)(C)C,0.06808750683951369,-0.025387799890407722,-1.419327182164968,1.5555021958439954 +O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.07028974559623256,2.4426251517586928,-2.085637031207453,2.226216522399918 +COC(=O)c1ccccc1C(=O)OC,0.07736882812175906,-1.0128372247051722,-1.5600526809276367,1.7147903371711548 +CCCOC(=O)c1ccc(cc1)O,0.0853256926775034,-0.9203372888854956,-1.8751577063045495,2.045809091659556 +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.11061607804062523,0.6716023589026847,-1.5250999544436876,1.7463321105249383 +OCCO,0.11339539247849291,-1.1709068089307477,-2.7362335635490744,2.9630243485060603 +CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],0.11814047582987419,-0.07532793416325864,-1.280524325468122,1.5168052771278702 +COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.12013488157296787,0.7609258617641064,-1.3460048537638964,1.5862746169098323 +c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.12298570874933847,3.066963437904847,-1.5550906330695824,1.8010620505682593 +Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.1283386005600097,0.6485515770908835,-1.4403930134131435,1.697070214533163 +ClCC[N](C)(C)C,0.1297485241126778,-0.3507905474264569,-1.2223658362475391,1.481862884472895 +CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,0.13848562366154213,-0.6264019650606861,-1.3223774259157874,1.5993486732388718 +COC(=O)c1ccc(cc1)C(=O)OC,0.14043547904339443,0.19130299738850176,-1.5695873726979768,1.8504583307847655 +CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.14081217822904896,-0.2291345059654671,-1.1753327435591332,1.4569571000172312 +COc1c(Cl)ccc(c1C(=O)O)Cl,0.14186105972185184,0.28377121583005716,-1.484445528769976,1.7681676482136799 +COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.14577456993984206,0.22228326139037405,-1.2500344256809215,1.5415835655606056 +OC(=O)CNCP(=O)(O)O,0.15438269350276548,-0.745051357794347,, +CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.15552958227835853,0.742513420926119,-1.0734429443317954,1.3845021088885123 +C[N+]1(C)CCCCC1.[Cl-],0.15788868025102012,-0.45648377111502847,-1.1621688535602792,1.4779462140623196 +Clc1cc(N)c(c(n1)C(=O)O)Cl,0.16855373129492857,-0.6840010770259624,-1.0727767930493657,1.4098842556392228 +O=C1CCCCC1,0.1715941600315024,-0.9671827907251261,-1.8217139201700094,2.164902240233014 +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17287932688685084,0.5949156754237579,-1.3500322125619768,1.6957908663356787 +[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.19022169661892893,0.8854890951511256,-2.055876464468119,2.436319857705977 +COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.1908354031827018,1.5156004979460933,-1.212887988847964,1.5945587952133675 +CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.20518411787057833,1.050863812602303,-0.8424248471837513,1.2527930829249079 +OC(=O)c1ccccc1N,0.2055041693252705,-1.3023309286843994,-1.2989038710600438,1.709912209710585 +OC(=O)C1C2CCC(C1C(=O)O)O2,0.21336703998105,0.20919427624554426,-0.5887414859794077,1.0154755659415078 +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.22132088728723706,-0.20016624636310748,-1.7209799467916937,2.1636217213661677 +CC=Cc1ccc(cc1)OC,0.2279166999973049,-0.3657125618924928,-1.2402990330716386,1.6961324330662486 +COC(=O)c1ccccc1O,0.2283491461172793,-0.3740330955456876,-1.5210458962943054,1.977744188528864 +OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.23072676189190888,-0.12313266431090161,-1.5272589908523482,1.988712514636166 +CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.23997756707541118,0.5209576284133699,-1.4463619400425995,1.926317074193422 +COC(=O)c1ccc(cc1)O,0.25037225876252306,-0.9938284615355355,-1.611938143538802,2.112682661063848 +CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,0.2577146285600159,-0.2269863455252203,-1.4030404986324396,1.9184697557524713 +Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.26677803805961603,0.926061809364747,-1.1252793484534913,1.6588354245727235 +Clc1cccc(n1)C(Cl)(Cl)Cl,0.27119920462271646,2.363431871892868,-1.0710426846415708,1.6134410938870039 +Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.2715832471561647,-0.8280021578068849,-0.8833775022793897,1.4265439965917193 +COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.2720789084880422,0.5244304978725236,-1.278748172242084,1.8229059892181683 +OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.27409367015705566,1.6296719922204896,-0.8280736703155801,1.3762610106296913 +Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.2851910641497158,-0.5235904048292048,-1.511931053618244,2.0823131819176757 +NCCNc1cccc2c1cccc2,0.2871789510937937,0.37248052866231735,-1.0515751786039662,1.6259330807915535 +c1ccc(cc1)Nc1ccccc1,0.2885268222406146,0.7838147697594608,-1.5618925699612205,2.13894621444245 +Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.2961632918520455,0.074095155651381,-1.080309978629991,1.6726365623340818 +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.2995087770083648,0.3305121940113845,-0.5542018045916512,1.153219358608381 +CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,0.29964347018434645,-0.6072297750805989,-1.3874677891873692,1.9867547295560621 +CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],0.3035940583465616,-0.2727695865517595,-0.43347726102326345,1.0406653777163868 +COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.3113758536913452,-0.6343160172184156,-1.2239216873606231,1.8466733947433134 +CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.3166523156898256,0.6595162253742823,-1.0104096741778605,1.6437143055575116 +COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.3198656016588174,0.3014732021092552,-1.0331091417982234,1.6728403451158584 +CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.32053441174692027,-0.2818738568701229,-1.4498919415463318,2.0909607650401725 +O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.32469607774325515,0.6898804626531899,-1.5699032455764184,2.219295401062929 +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.3456506353336827,0.10690988899790645,-1.243238693951004,1.9345399646183692 +O=N(=O)c1cccc2c1cccc2,0.34852047803658803,0.020984577481043508,-1.1898189591115795,1.8868599151847556 +COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.3553847932811696,1.2066217621691122,-1.2004484527572987,1.9112180393196379 +Cc1cccc2c1n1cnnc1s2,0.3617878905898829,0.8238389774355175,-0.9613976389146902,1.684973420094456 +CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.36201965279034776,1.0968340181230818,-0.8194072684321679,1.5434465740128633 +Nc1ccc(cc1)O,0.36579869444657503,-0.7983951029360405,-1.2038149078711864,1.9354122967643363 +CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.36670948176384216,-0.1774499209718248,-1.3609129581495814,2.0943319216772656 OC(=O)C(Cl)(Cl)C,0.3698070716701861,0.5808563566408473,, -CCOc1ccc(cc1N)NC(=O)C,0.37694502833138493,-0.7854010249923875,-1.0412232455323949,1.7951133021951646 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.37715151241113243,0.8640764377019816,-0.8561245659706795,1.6104275907929444 -CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.3820265384977217,0.8090077671685814,-0.871461936073594,1.6355150130690375 -[O-][N+](=O)c1cnc(n1C)C,0.3898392671474634,0.9735075929471604,-0.6997663473375094,1.4794448816324364 -CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.39028381802514905,1.9724057881737742,-1.2390893205898454,2.0196569566401434 -COc1c(Cl)ccc(c1C(=O)O)Cl,0.39471261568494015,0.28377121583005716,-1.2351513865764634,2.0245766179463436 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.3957049383110145,0.9664819031399827,-0.5623425193524186,1.3537523959744475 -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,0.3959285058698656,0.9925936484963287,, -Oc1ccc(c(c1)C(C)(C)C)O,0.4002746854846498,-0.1315224289130697,-1.2794449425563579,2.0799943135256576 -Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.40372541510360865,0.6485515770908835,-1.1737354617312812,1.9811862919384986 -CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.40825673454763334,1.1520080543334354,-0.5850959691905903,1.401609438285857 -CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.4257612600037766,-0.2818738568701229,-1.6225964044588526,2.474118924466406 -COP(=O)(SC)N,0.42855597476560947,2.6724970059294546,, -C[N+]1(C)CCCCC1.[Cl-],0.42969955037334995,-0.45648377111502847,-0.9137266666310683,1.7731257673777683 -O=C1CCCCCN1,0.43281728338559666,-0.04324435400848393,-1.7731344487308278,2.6387690155020214 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.43498077850661415,-0.20016624636310748,-1.3710780861298144,2.2410396431430426 -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.4455094728520633,0.8951787961648487,-0.9610656489557104,1.852084594659837 -COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.4516861775276422,0.0940800532173745,-1.3433850842378567,2.246757439293141 -CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.45174250797151955,1.2405588028663024,-1.3304670892894945,2.2339521052325337 -Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.46354268861495646,0.926061809364747,-1.0552665628288307,1.9823519400587437 -CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.4678681951064767,0.5889412820108947,, -Cc1cccc2c1n1cnnc1s2,0.47282509199201167,0.8238389774355175,-0.8127839239598063,1.7584341079438295 -CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.47297178499135767,0.794903952421516,-0.8018431979743128,1.7477867679570283 -Oc1ccc(c(c1)C)C,0.473471368586492,0.9408153823686288,-0.9420163063009914,1.8889590434739754 -Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.47796153443377076,1.0749534075166756,-0.9257641244545517,1.8816871933220933 -CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.49789394031198875,1.0968340181230818,-0.5705899285427446,1.5663778091667222 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.502914478665881,0.8215974362153047,-1.407511588850601,2.413340546182363 -CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.5109088134317059,1.4183119750954112,-1.411826109636451,2.433643736499863 -Clc1cccc(n1)C(Cl)(Cl)Cl,0.532066289892269,2.363431871892868,-0.4309167694974674,1.4950493492820054 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.5322097730432207,0.7554012986711326,-0.4792935852813738,1.5437131313678152 -O=N(=O)c1cccc2c1cccc2,0.5417712182830888,0.020984577481043508,-1.098190374764192,2.18173281133037 -NCCNc1cccc2c1cccc2,0.5452171494445693,0.37248052866231735,-0.868403070602947,1.9588373694920858 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.553924805213967,0.3286512527182731,-0.9988564711150968,2.106706081543031 -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.5559635201903526,0.13153778019143403,-0.22168569870590904,1.3336127390866142 -CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.5678879106621108,0.3050966001866355,-1.44748227338864,2.583258094712862 -CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5705756042869727,0.29099307039793554,-1.0243615843284635,2.165512792902409 -Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.5761883927596427,1.4216129602890024,-0.8553299964672381,2.0077067819865233 -ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.5790091059706411,0.6765828786495807,-0.6844802236222874,1.8424984355635696 -CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.5810330844567849,0.0840200858597756,-1.179388805746219,2.341454974659789 -Nc1ccc(c(c1)N(=O)=O)N,0.5817139374883642,0.24556756610630756,-1.098652338618495,2.2620802135952234 -OC(=O)Cc1cccc2c1cccc2,0.58342186488013,-0.0812392609116973,-0.6871942895343351,1.8540380192945953 -O=N(=O)c1ccc(c(c1)N)C,0.5851177164062571,1.279187677997853,-0.9871588826679143,2.1573943154804285 -COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.588335848531346,2.197760066703943,-0.7104156799748916,1.8870873770375836 -O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.5893541641572553,0.6898804626531899,-1.3039746129066,2.4826829412211104 -O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.5968402720721567,2.4426251517586928,-1.8061657573442642,2.9998463014885774 -CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.5977036646571761,0.6330356796840821,-0.893767868469336,2.089175197783688 -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.600858509046909,1.4717648285027363,-0.490747930290542,1.69246494838436 -CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6044015991640688,1.1405974821668619,-0.9101906969266875,2.118993895254825 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.6113820878886035,0.4613885686555222,-0.8594557845516145,2.0822199603288216 -NC(=O)c1c(Cl)cccc1Cl,0.6149365281760235,1.0332999123599014,-0.8965429540550518,2.126416010407099 -CC(Cc1ccccc1)N,0.6178916093795613,1.4320213492988039,-0.9359350198635056,2.171718238622628 -Cc1nnc(c(=O)n1N)c1ccccc1,0.622320544668172,0.7244210611496396,-0.527375529140108,1.772016618476452 -O=C1CCCCC1,0.6236733056222852,-0.9671827907251261,-1.134938701420226,2.3822853126647963 -CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.6354976552200855,0.26229064755923226,-0.685873670503715,1.956868980943886 -CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.6356305534612589,1.6420651529995463,-0.6417780611359306,1.9130391680584484 -c1ccc(cc1)c1ccccc1,0.6418924622795181,-0.2098365950696554,-0.7678978863207244,2.0516828108797607 -Cc1cccc(c1O)C,0.6564632836385151,1.3087946941073485,-0.6349059748670141,1.9478325421440443 -Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.6604551914349324,0.4343882750979413,-0.3632959540015104,1.684206336871375 -CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.6646075185185297,0.9018410165394664,-0.4936365176781937,1.8228515547152533 -COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.6697518957494122,0.8115777853641719,-0.6183653326888783,1.9578691241877026 -CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6731377297339507,0.9296503667570981,-0.927914380191446,2.274189839659347 -Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.6775325585298623,0.7461620686189487,-0.7924722011618267,2.147537318221551 -COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.6777280723473043,0.6502369560120504,-0.3974883533106821,1.7529444980052906 +COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.37505208682872077,0.9853114881276623,-1.01856933631091,1.7686735099683517 +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.3768827588399682,0.014905998457995392,-0.8273688824864354,1.5811344001663716 +N#CCNC(=O)c1cnccc1C(F)(F)F,0.3773502508524844,0.7157046517694734,-1.5454325202858306,2.300133021990799 +COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.3846438876507821,0.12325116643447916,-1.2747818099124395,2.044069585214004 +COc1ccc(cc1)N,0.3868239692680355,-0.5853366276411315,-1.0530528115067275,1.8267007500427985 +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.3877147544498625,-0.04743064015554219,-0.9979351539742052,1.7733646628739301 +CCCCSP(=O)(SCCCC)SCCCC,0.3890332189277538,2.4007284258395325,-0.7783099373677315,1.556376375223239 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.4032021554051291,0.10815045306512698,-0.9813878503864488,1.787792161196707 +O=C1NS(=O)(=O)c2c1cccc2,0.40723696991801,-1.293649779215835,-1.1205335679322943,1.9350075077683144 +Oc1ccc(c(c1)C)C,0.4072536805168838,0.9408153823686288,-1.007204713848292,1.8217120748820597 +OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.40786317456148863,0.8694411001359859,-1.1717786648831248,1.9875050140061021 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.41116135075203486,0.5521445556544645,-0.841343979839215,1.6636666813432848 +CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.4143207510433222,0.1213920435061682,-1.5695949175292188,2.398236419615863 +c1ccc(cc1)c1ccccc1OCC1CO1,0.41773505078956386,-0.3443333156812774,-0.9384468732541236,1.7739169748332513 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.4242991425187709,1.4860902121726176,-0.6863411264524558,1.5349394114899977 +CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.42485111108462303,1.253093479525902,-1.0088191148191106,1.8585213369883564 +Nc1ccc(cc1)Cl,0.42497573056279225,1.1682256940684133,-1.022267403470979,1.8722188645965638 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.4264274006474792,0.3286512527182731,-1.0211607026242833,1.8740155039192419 +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.427841786577392,1.5826913481762692,-0.7644924015045789,1.620175974659363 +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.436084588364748,0.9526861841846117,-1.6286540888941843,2.5008232656236804 +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,0.436906821285661,0.9925936484963287,-0.538559591320221,1.412373233891543 +COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.4505258215467141,0.26235420943811166,-1.0127590619762887,1.9138107050697168 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.457171551392738,-0.07114529045108281,-1.0190689742354766,1.9334120770209529 +OC(=O)CCl,0.461102318563586,0.4982973080098996,-0.030476300781021703,0.9526809379081937 +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.46273993317806167,1.500120551043568,-1.1318142956688475,2.057294162024971 +COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.4634117467774503,1.6343809977454966,-0.9277923511858008,1.8546158447407015 +CCCCOCC(OCC(O)C)C,0.46822497389113676,0.17218502835569832,-1.2657076887115457,2.202157636493819 +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.4701569724762277,0.6934790190863317,-0.7481835092171639,1.6884974541696192 +CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.47099947448188,0.29099307039793554,-1.19944130731096,2.14144025627472 +Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.48155890976292703,0.4343882750979413,-0.6284870560810515,1.5916048756069054 +ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.4823578716048226,1.4152669128460449,, +Cc1nnc(c(=O)n1N)c1ccccc1,0.4839097583839782,0.7244210611496396,-0.8096734167890767,1.777492933557033 +CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.49733582096891654,1.1405974821668619,-0.8535480267616993,1.8482196686995322 +CCOc1ccc(cc1N)NC(=O)C,0.5002288609394199,-0.7854010249923875,-1.0926366020455573,2.0930943239243973 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.5095502762648562,-0.12749354475678243,-0.7160484978971507,1.735149050426863 +CC(Cc1ccccc1)N,0.5136650033487811,1.4320213492988039,-0.9454643334399231,1.9727943401374852 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.5293370810266633,-0.4402319362267889,-0.5677686434234188,1.6264428054767455 +COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.5299220744932227,0.8115777853641719,-0.7685411801568631,1.8283853291433085 +CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.5300426121880375,0.6897954111019945,-0.7559726330878076,1.8160578574638826 +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.5304133888983616,0.5124727267156218,, +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.5342282061932054,0.6335399283045177,-1.2785519397016967,2.3470083520881078 +CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.535709953447821,1.138298355243177,-0.7015575860046269,1.772977492900269 +COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.5382098075426484,-0.40196888769519956,-0.8673948370065078,1.9438144520918046 +COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.5441405043996459,1.2508978152709322,-0.9023372619912566,1.9906182707905484 +O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.5461938088794368,0.7289022077868816,-0.9578588369685034,2.050246454727377 +NC(=N)NCCCCCCCCCCCCOC(=O)C,0.5492547866052873,0.9931062920520995,-1.5852312322211517,2.683740805431726 +C=Cc1ccccc1,0.5506129810665834,-0.43719545247852387,-1.4604589165568125,2.561684878689979 +O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.5571850988934612,1.1940711751182476,-0.7349133022744294,1.849283500061352 +COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.5580717399338293,0.9664819031399827,-0.34940414186588464,1.4655476217335432 +OC(=O)Cc1cccc2c1cccc2,0.5606773423045464,-0.0812392609116973,-0.67576055624774,1.7971152408568327 +COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.5627658440032541,0.0940800532173745,-1.1172824088541897,2.242814096860698 +O=N(=O)c1ccc(c(c1)N)C,0.5700429125822338,1.279187677997853,-1.1750335867286426,2.31511941189311 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.57288634276268,1.8417279953479162,-0.6990478140106289,1.844820499535989 +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.5762149503081793,0.9198156615350678,-1.1798833112300666,2.332313211846425 +NCC(c1ccc(cc1)O)O,0.5768604108298068,-0.21274676478407128,-0.6371050847619328,1.7908259064215464 +CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.5799987818552367,1.2338475101405761,-0.6650013481179441,1.8249989118284176 +CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.5838154261556486,0.18420980481719604,-1.7166799220130535,2.8843107743243506 +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.5908321052047493,0.8640764377019816,-0.6444260801576273,1.8260902905671257 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.5954309017718181,-0.7065214948994436,-0.8081858127019425,1.9990476162455786 +CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.5998153086351229,0.8090077671685814,-0.7563094877533182,1.955940105023564 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.6014954041268068,1.1902114152572187,-0.7310583999207758,1.9340492081743894 +[O-][N+](=O)c1cnc(n1C)C,0.6120355767144978,0.9735075929471604,-0.5980173522583712,1.8220885056873668 +ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.6165046785181022,0.6765828786495807,-0.55129018405124,1.7842995410874445 +Clc1cccc(c1)c1ccccc1,0.633983619805002,1.6736026866528875,-0.7892365553781391,2.057203794988143 +O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.6344399179181721,0.2978797847408851,0.014672102454222902,1.2542077333821213 +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6409864302425355,0.6687866205177715,-0.6799069808423265,1.9618798413273977 +ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.6508302137422748,0.8511401782561373,-0.4401675598068395,1.741827987291389 +CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.65412928396399,1.1883104891669372,-0.6057744552048471,1.914033023132827 +Nc1ccc(c(c1)N(=O)=O)N,0.6551113392288461,0.24556756610630756,-1.1346534431235968,2.444876121581289 +COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.656931233655112,0.8496734635012924,-0.4343394297112769,1.748201897021501 +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.6576956265339768,0.8409745087750948,-0.8401481849577652,2.155539438025719 +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.6579579031854913,0.8244012204816238,-1.072227289551349,2.3881430959223313 +Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.65825167135586,1.0749534075166756,-0.8196733395627528,2.1361766822744728 +COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.6591488056925003,2.197760066703943,-0.9006689636717431,2.2189665750567436 +CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6655674242101078,0.9296503667570981,-0.7115924781746082,2.042727326594824 +COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.6678820212764974,1.7416261510318811,-0.278692503469975,1.6144565460229698 +ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.6726872501261217,0.40281883334761076,-0.6368184284812625,1.982192928733506 +O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.6791260724183373,-0.14983469671578495,-0.8982719151069251,2.2565240599435996 CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6796570730409465,0.8541512434094563,, -Nc1ccc(cc1)Cl,0.6807721444970908,1.1682256940684133,-0.8318346842696117,2.193378973263793 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.6811984190148503,0.8409745087750948,-0.6489595646081889,2.0113564026378894 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.6822538734104662,1.500120551043568,-1.049915628571126,2.414423375392058 -O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.6824346323824603,0.2978797847408851,0.3470476975926343,1.0178215671722861 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6894083070162504,1.204123085861569,-0.8658923442887856,2.2447089583212865 -CCCCc1c(=O)nc([nH]c1C)NCC,0.6913848276386592,0.9228138459141033,-0.4269266117445165,1.8096962670218348 -O=C1NS(=O)(=O)c2c1cccc2,0.6960352874381414,-1.293649779215835,-0.9317428432247311,2.3238134181010137 -Cc1ccc(c2c1cccc2)C,0.6983853960155212,0.7623808700538108,-0.7063243326319123,2.103095124662955 -ClCC#CCOC(=O)Nc1cccc(c1)Cl,0.7023074530704625,-0.24142195171199538,-0.8146390349114114,2.2192539410523366 -COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.7030931226267584,-0.143545627238422,, -CCP(=S)(Sc1ccccc1)OCC,0.7073471892679339,1.9427021271839109,-1.6542196054112603,3.0689139839471284 -CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.707523968015144,0.23355225509997868,-0.7466114588370463,2.161659394867334 -CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.7119774458731285,0.9654517529015312,-0.7252165923830936,2.1491714841293508 -Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.7144192414040146,1.031367642488918,-0.8643902364271011,2.29322871923513 -COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.7241019100960413,1.044780686600013,-0.7706159994288946,2.218819819620977 -O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.7249827517447905,1.1940711751182476,-0.6849430870465988,2.1349085905361798 -COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.7271408506737076,0.8496734635012924,-0.6822681612598038,2.136549862607219 -[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.7298797506010636,-1.2528772925637603,-0.19820690073851377,1.6579664019406408 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.7334408789212432,1.0375833065542488,-0.7755843965967644,2.242466154439251 -COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.7358799691003779,-0.39915433395821653,-0.727294276931644,2.1990542151323997 -CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.7359711727496381,1.558351987474352,-0.696278683073954,2.16822102857323 +CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.6863098864876984,1.558351987474352,-0.7286763513810439,2.1012961243564408 +CN1CCC(CC1)C1CCN(CC1)C,0.694095736406933,1.8027121763991545,-0.9460250412263983,2.334216514040264 +Cc1cccc(c1O)C,0.7008491961123947,1.3087946941073485,-0.6008488044031545,2.002547196627944 +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.7013439331812296,0.27691392283721084,-0.35346233760221224,1.7561502039646713 +Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.7046620282741348,2.379457960150401,-0.8046978100633154,2.214021866611585 +[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.7090735327179805,1.2044119266519366,-0.49662471286873133,1.9147717783046923 +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,0.7096895859432817,-0.004321373782642578,-0.4065511625724272,1.8259303344589906 +CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.7103241746733764,0.7554012986711326,-0.4918904433745952,1.912538792721348 +Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,0.7154426333740324,-0.18500355649180514,-0.33290554424451446,1.763790810992579 +CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.7172750865538059,0.5889412820108947,-1.3034810319554544,2.738031205063066 +COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.7177276083114822,0.6502369560120504,-0.37794722576736384,1.8134024423903283 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7254270211781797,0.6990959232648295,-0.5963012513215677,2.0471552936779274 +CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.7350825093509759,0.23355225509997868,-0.7998875022382488,2.2700525209402005 +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.7373475672030053,1.5359130396208096,-0.4707855270797322,1.945480661485743 +COP(=O)(SC)N,0.7404076302436915,2.687209307853558,-1.609634279862761,3.0904495403501437 +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.7404126388427885,1.130222820427892,-0.3320980796787476,1.8129233573643246 +COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.7406150842781991,0.19703481698704578,-1.0466177127938623,2.5278478813502607 +COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.7442504013717144,-0.143545627238422,-0.6550897595481484,2.1435905622915774 CC1OC(C)OC(C1)OC(=O)C,0.7445904883408149,0.1441236220474085,, -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.747385564599228,1.1902114152572187,-0.36899668103792727,1.8637678102363833 -ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.7491595682236878,0.40281883334761076,-0.5446239011300451,2.0429430375774205 -CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.749515874084452,1.3372138456888123,-0.8640272753038193,2.363059023472723 -COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.7498675075575205,1.1443173332617613,-0.8263258368190782,2.3260608519341193 -C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.7519353521886993,1.6960699357246314,-0.4044765435259665,1.9083472479033652 -COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.7536885206734288,-0.6343160172184156,-0.9224419584966971,2.4298189998435546 -CC(c1ccccc1)C,0.7615477067086147,-0.5123601234558565,-0.57842422710082,2.1015196405180494 -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,0.7624494034518451,1.846185135655471,-0.7960048774654899,2.32090368436918 -C1CCN2C(C1)C1CCCCN1CC2,0.7637543591551614,2.528856738159874,-0.31868824741037893,1.8461969657207018 -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,0.7640214081570645,1.212185432936977,-0.19473913723959513,1.7227819535537243 -COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.7673225350073531,1.2508978152709322,-0.4637938464786171,1.9984389164933234 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7705856728473073,0.6687866205177715,-0.7029131135321383,2.2440844592267526 -NC1CCCCC1,0.7729075049593255,0.2237441581268812,-1.2094041448172552,2.755219154735906 -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.773214830885127,0.8800878398672254,-0.2510624013357974,1.7974920631060514 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.7744181024427266,1.8417279953479162,-0.44334901415025096,1.9921852190357041 -CC(NC(=S)[S])CNC(=S)S[Zn],0.7748670168769362,1.7630850363724944,-0.3920062890114425,1.9417403227653147 -COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.7766516404793612,1.3000842641666306,-0.7522723491228714,2.3055756300815937 -OC(=O)CCl,0.7769840802386371,0.4982973080098996,0.23352351677830208,1.320444643698972 -CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.7788196672185693,0.6897954111019945,-0.4080284753398188,1.9656678097769573 -Clc1cccc(c1)c1ccccc1,0.7876132378169054,1.6736026866528875,-0.7023973619104082,2.277623837544219 -CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.7945130467716932,0.18420980481719604,-1.2234279236599426,2.812454017203329 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.7950822033878524,1.5913361259361893,-0.5133126690377539,2.1034770758134584 -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,0.8037654236006063,-0.004321373782642578,, +COCCN(c1c(C)cccc1C)C(=O)CCl,0.7477686897382606,0.21190236661970266,-0.23608341012683687,1.7316207896033582 +NC(=N)NCCCCCCCCNC(=N)N,0.7496540270970625,1.0914077611524307,-0.7075155969423429,2.206823651136468 +CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.7596212141531301,0.6289117435565361,-0.4755930656895747,1.994835493995835 +ClCC(=O)c1ccc(cc1)NC(=O)C,0.7619073937721613,-0.8730472649380243,-0.3169413139397589,1.8407561014840814 +OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.7630336710365689,0.19339272766191082,-0.4597692589754302,1.9858366010485682 +Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.7649115438096357,0.6216929651431873,-1.5133037163620937,3.043126803981365 +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.7704862825110392,0.3475367308737387,-1.0530989639518866,2.594071528973965 +COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.7708792812948242,1.1443173332617613,-0.9924364771503207,2.534195039739969 +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.7741818002920237,1.2698758559694194,-0.23973590469804618,1.7880995052820934 +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.7758002940468436,1.1761497473981843,-0.6182535841981092,2.1698541722917963 +CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.7789225016572453,2.0436874691588054,, +CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.7952850202678614,0.8328895214033427,-0.42672331622021686,2.01729335675594 +CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.8003829110341018,0.3050966001866355,-0.9513666751289035,2.552132497197107 +CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.8046155665345629,2.4456562348692845,-0.5660394308110706,2.175270563880196 CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.8053491686345036,0.7564658981679381,, -N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.8073478307493778,0.40346887816639565,-0.373657517276053,1.9883531787748085 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.8131800293391238,1.1806206011079126,-0.6229064361474657,2.2492664948257133 -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.8146444476290644,1.5534473004973242,-0.6418663212096869,2.2711552164678155 -CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.8149595435617897,0.6289117435565361,-0.1517055943160197,1.781624681439599 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.8172793857297418,0.6990959232648295,-0.45681604293116607,2.0913748143906497 -Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,0.8245055398620905,-0.18500355649180514,, -Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.8254145727899387,0.6216929651431873,-0.3499871602837161,2.0008163058635935 -CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.8272276407892736,1.1560388165278184,-0.05800499672092441,1.7124602782994716 -c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.8285409779211803,1.7379002714577032,-0.9553060216805,2.612387977522861 -CCOC(=O)C1OC1(C)c1ccccc1,0.8327124143502258,0.0713276803117519,-0.5387719531371573,2.204196781837609 -C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8358771525004149,1.0914292030286552,-0.20163503217442713,1.873389337175257 -CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.838849333687611,1.1227611514363303,-0.9786863812835083,2.6563850486587306 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.8403108529218764,0.3629004385826259,-0.3774544092298948,2.0580761150736473 -CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.8429151181423802,1.1883104891669372,-0.5824693719020071,2.2682996081867675 -O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.8479930111226105,1.6278800180616648,-0.581100556794179,2.2770865790394 -[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.8560945140754265,1.3505969838253369,-0.17732268895356473,1.8895117171044178 -OC(=O)COc1ccc(cc1C)Cl,0.8597937301947228,1.3619681642499644,-0.6553771443309145,2.3749646047203603 -CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.8604078667451353,1.138298355243177,-0.21074174511344912,1.9315574786037195 -CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,0.8618885334886675,-0.2269863455252203,-0.6976831306827844,2.421460197660119 +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.8069080389651369,1.2578957329638771,-0.5519735272032933,2.165789605133567 +CNC(=O)Oc1cccc2c1cccc2,0.8109350144250098,0.5255214895917043,-0.5550746157903357,2.176944644640355 +OCCn1c(C)ncc1[N+](=O)[O-],0.8199985068683089,0.05729763111133231,-0.34920094433551596,1.9891979580721337 +CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.8210251054533128,1.4183119750954112,-0.5848820383362906,2.226932249242916 +CC(OC(=O)Nc1ccccc1)C,0.8314110588144612,0.7909678031634652,-0.5695375906392723,2.232359708268195 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.8326000570896083,1.4432475594325607,-0.6791608435495052,2.3443609577287217 +Cc1ccc(c2c1cccc2)C,0.8337372584791177,0.7623808700538108,-0.5684734321651338,2.235947949123369 +Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.846366370461431,0.8012879425395989,-0.5886277183705311,2.281360459293393 +C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8473522410241132,1.0914292030286552,-0.1042547056442793,1.7989591876925057 +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.8508957320412897,1.0440453166077193,-0.43158158401505087,2.13337304809763 +CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.8534205046444463,1.1227611514363303,-0.4972128852006432,2.204053894489536 +C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.8569855765472653,1.4329265583997897,-0.4379754320348349,2.1519465851293655 +CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.859696833736881,1.9724057881737742,-0.7328843807355182,2.4522780482092803 +CCOC(=O)C1OC1(C)c1ccccc1,0.860895057364604,0.0713276803117519,-0.5291744289897607,2.2509645437189687 +CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.8609390464519595,0.6330356796840821,-0.6174495027664644,2.339327595670383 +CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.8636725915622391,0.596057844345424,-0.19888657165301937,1.9262317547774974 CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,, -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,0.8731611719175281,0.2760684247270624,-0.7405708893348797,2.486893233169936 -CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.8743389703259091,1.5762300113736614,-0.6479026814800853,2.3965806221319035 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.8755517071799787,1.4662426584017179,-0.5409862315240165,2.2920896458839737 -[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.8780369816190254,1.5566118285721733,-0.6597873847571933,2.415861347995244 -COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.880039695877349,1.0477404634091794,-0.5066658173822257,2.2667452091369236 -C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.881691705187104,1.4329265583997897,-0.4667294600313241,2.230112870405532 -CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.883153388802549,0.3159000388714622,-0.02091907494447165,1.7872258525495697 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.8832960946717403,1.1715755542485882,-0.5092426614544545,2.275834850797935 -CCSC(=O)N1CCCCCC1,0.8838279449380317,1.5367491723403042,-0.37155475278623373,2.139210642662297 -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.8856592856148324,1.1649961134920308,-0.5923258942142826,2.3636444654439472 -CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.8878858397029094,1.0760827768868946,-0.305138378291263,2.0809100576970816 -CC(OC(=O)Nc1cccc(c1)Cl)C,0.8883690714187055,-0.36925297501043064,-0.6092466181679476,2.3859847610053584 -CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.8885928157523915,0.596057844345424,-0.45746962621447906,2.234655257719262 -Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.8926781541632455,2.379457960150401,-0.5466388414507556,2.3319951497772466 -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.892835545246852,1.5893745854018753,-0.5201787484539541,2.3058498389476583 -CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.8942849226178871,1.7930123052435918,-0.2667728893934789,2.055342734629253 -ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.8965377199846981,0.8511401782561373,-0.2880159587469472,2.0810913987163433 -COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.8973593026266418,0.7455486046549836,-0.45957894600184224,2.2542975512551258 -CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.8983965726374458,2.839351425563838,-0.9849315172652396,2.7817246625401313 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.9037404293469609,1.5947226210669956,-0.5497247019309728,2.3572055606248945 -CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.9049499594764536,1.2580215857840296,-0.38472361260586974,2.194623531558777 -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.9062530587225552,1.1761497473981843,-0.4171336341590075,2.229639751604118 -NC(=N)NCCCCCCCCNC(=N)N,0.9107042693838066,1.0914077611524307,-0.5325617419393174,2.3539702807069305 -Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.9136397216113167,2.992124256232415,-0.47568887210918975,2.3029683153318232 -Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.9173606964614949,1.425436324184721,-1.2959744526040595,3.1306958455270495 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.9190728454369916,1.0174100489993485,-0.4138642062781728,2.2520098971521563 -CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.9199609974089008,1.8152234217491505,-0.38628975146120526,2.2262117462790068 -N=C(NC(=N)N)NCCc1ccccc1,0.9210211844115652,0.4489771869661306,-0.22223238391751643,2.064274752740647 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.9242472260350778,1.0360328271872385,-0.4525501621981389,2.3010446142682945 -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.9292021709811387,1.1310207139253916,-0.5513664515458636,2.409770793508141 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.9299505294061554,0.5949126228338617,-0.3559009978928196,2.2158020567051304 -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.9306127904150985,1.2827069197448362,-0.6143299551047097,2.4755555359349066 -[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.9316205080515674,0.2746274885785479,, -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.9335681879353189,0.19703481698704578,-0.6596622431155209,2.5267986189861587 -CCCCSP(=O)(SCCCC)SCCCC,0.9346933561817484,2.4007284258395325,-0.1857444020690745,2.0551311144325712 -COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.937431200866025,1.7416261510318811,-0.1230592487152935,1.9979216504473436 -CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.93900512410076,0.4039750104769187,-0.39488108301318725,2.272891331214707 -CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.9400174022612829,1.8628991954208771,-0.527291311634965,2.407326116157531 -CCc1ccccc1,0.9426916031980985,-0.5112953603900519,-0.291273506792358,2.176656713188555 -OCCn1c(C)ncc1[N+](=O)[O-],0.9429036426918863,0.05729763111133231,0.3868247860875945,1.498982499296178 -CC1=CC(=O)CC(C1)(C)C,0.9463224987030533,-0.1123368357453173,-0.32792534323258826,2.220570340638695 -OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.9464052583990284,0.8694411001359859,-0.595587472850244,2.488397989648301 -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.9481248984204002,0.8929820522371902,0.028646858568838973,1.8676029382719612 +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.8712382420137945,1.2121139742688225,-0.59688295152836,2.339359435555949 +Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.8723173464729963,1.4216129602890024,-0.5977865005635863,2.342421193509579 +COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.8728262696846768,1.0477404634091794,-0.41368515438646536,2.159337693755819 +CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.8729731260695837,1.3372138456888123,-0.775142252914542,2.5210885050537093 +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.8747048984208539,2.0980543258392204,-0.5835633497271819,2.3329731465688894 +Oc1ccc(cc1Cl)C(C)(C)C,0.8770132672962522,-0.06807448990764815,-0.6820465130125969,2.436073047605101 +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.8791912349164136,1.5534473004973242,-0.6599621441934546,2.4183446140262816 +CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.8807366324874748,1.2961242226802938,0.015353225661520975,1.7461200393134286 +CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.8811567184257476,0.794903952421516,-0.3675883880658217,2.129901824917317 +Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.8859341246215598,1.425436324184721,-1.2430960602374892,3.014964309480609 +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.8873803063113546,1.9104702234118585,-0.3652596642592023,2.1400202768819114 +CCCN(C(=O)SCc1ccccc1)CCC,0.8893855888404861,2.03861687869583,-0.3885167436385989,2.1672879213195713 +CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.8897921638292514,1.1560388165278184,-0.17083667326940022,1.950421000927903 +Cc1cc(C)nc(n1)Nc1ccccc1,0.8904016717284544,-0.04497070529276922,-0.512110480662155,2.292913824119064 +CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.8925703385556493,0.9018410165394664,-0.22450572133220092,2.0096463984434996 +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,0.8940680865080254,1.1194783296682078,-0.7223941915062319,2.5105303645222827 +CCc1ccccc1,0.89689786264908,-0.5112953603900519,-0.35901070735915375,2.1528064326573135 +N=C(NC(=N)N)NCCc1ccccc1,0.9008151629944093,0.4489771869661306,-0.30406768073788715,2.1056980067267057 +[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.9027778987218475,1.1772175409292547,-0.10325335599776042,1.9088091534414555 +CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.9030447689355179,0.5949126228338617,-0.23949924626629637,2.0455887841373324 +Nc1nc(NC2CC2)nc(n1)N,0.9047380964700885,0.535979488431033,0.067186710950499,1.742289481989678 +COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.9050216908965811,-0.39915433395821653,-0.5468742804261741,2.3569176622193364 +CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.9066131755242912,1.0760827768868946,-0.381226764745378,2.1944531157939604 +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9086858713605497,0.8800878398672254,-0.12438038440458521,1.9417521271256846 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.9104802134568298,1.1745924772260374,-0.32963573054522965,2.150596157458889 +O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.9128148604549164,1.187507779053734,-0.23383010129100912,2.059459822200842 +Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.9131633966160686,-0.49516954484866715,-0.8693183155246151,2.6956451087567523 +[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.9200021789224692,-1.2528772925637603,-0.4554694003177463,2.2954737581626845 +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.9227116137862051,1.5468761176844468,-0.4262363209340879,2.271659548506498 +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,0.9227753048934282,1.212185432936977,-0.04584270937821222,1.8913933191650685 +Clc1ccccc1,0.9232918511815086,-0.027797943350299427,-0.41137951608577283,2.25796321844879 +COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.9277298728150555,0.7455486046549836,-0.18527884068369616,2.040738586313807 +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.9296483482600035,1.0375833065542488,-0.6315255840155087,2.490822280535516 +CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.9321769239773405,1.6420651529995463,-0.19309126306695257,2.0574451110216336 +[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.9321981306315879,1.3505969838253369,-0.08151036465600559,1.9459066259191813 +CC1=CC(=O)CC(C1)(C)C,0.9336167238978367,-0.1123368357453173,-0.018424087552906587,1.8856575353485798 +O=C1CCCCCN1,0.9341987008948578,-0.04324435400848393,-0.9664289197292593,2.8348263215189746 +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.9406424418503039,0.1903762584868273,-0.49587544539365,2.3771603290942576 +CC(NC(=S)[S])CNC(=S)S[Zn],0.9473376610141144,1.7630850363724944,0.10958345527224223,1.7850918667559865 CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.9491960557679333,1.4915914964033394,, -Nc1cnn(c(=O)c1Cl)c1ccccc1,0.9508329598016505,0.6070879284481314,-0.658119449815094,2.559785369418395 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.9516628535276918,1.4432475594325607,-0.5679216022342125,2.471247309289596 -Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.9536071485461586,1.4927514860812132,-0.18383308132492537,2.0910473784172425 -COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.9536369062468716,0.4417235394286475,-0.4639781327993874,2.3712519452931304 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.9557892468587903,1.3639034458432429,-0.5922626601352361,2.5038411538528167 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.956237281790281,1.3989182722159768,0.00026959407833582194,1.912204969502226 -O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.9569360757576068,0.7289022077868816,-0.7457593315395893,2.659631483054803 -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.957683609178062,-0.18934992433919778,-0.5850851051566884,2.500452323512812 -Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.96046733042026,2.13623711914471,-0.6889291982386718,2.6098638590791916 -Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.96046733042026,2.1476664224397912,-0.5838525438954483,2.504787204735968 -Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.9634751799672385,2.083735603129189,-0.4993724345243462,2.426322794458823 -CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.967281579142017,0.6026162443427237,0.7534418624516703,1.1811212958323636 -CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.9693641566802287,1.2338475101405761,-0.46278256018382535,2.4015108735442827 -COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.9718043911644426,1.0796261914480385,-0.41754595528233207,2.3611547376112174 -Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.9722518898486463,2.080976620995296,-0.3554189053052603,2.299922685002553 -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.9738423232852735,0.6934790190863317,-0.1993960420194376,2.147080688589985 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.9783659676420918,1.16083631708535,-0.35604415039013315,2.312776085674317 -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.988131020541172,1.147770930510307,-0.6124958588149889,2.588757899897333 -COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.9909922037286787,0.9231048061339493,-0.34958903451777945,2.331573441975137 -COc1cc(Cl)c(cc1Cl)OC,0.991407929643767,0.21917163032699746,-0.6232955524919539,2.606111411779488 -[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.9921460430591319,1.1772175409292547,-0.5837049224834482,2.567997008601712 -Cc1cc(C)nc(n1)Nc1ccccc1,0.9953125446367346,-0.04497070529276922,-0.5868462989035901,2.5774713881770595 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.9966004922143117,0.926061809364747,-0.30405016161833043,2.297251146046954 -OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.9992666142907828,1.3763449924968219,-0.30054635018842013,2.2990795787699856 -S=C1NCCN1,1.0009252096010302,2.611330536023378,-0.45523447910458437,2.4570848983066447 -c1scc(n1)c1nc2c([nH]1)cccc2,1.0021604724140132,1.4146553780626454,-0.6272984782299693,2.6316194230579955 -COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.0048869386449288,3.2319615946008633,-0.26269450005131634,2.2724683773411742 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.0052418550340332,1.9272355789492495,-0.1079041504780931,2.1183878605461595 -CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,1.0054855283221145,1.8330669051288462,-0.47507911452204543,2.4860501711662746 -CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.006331488613753,1.2473140302104877,-0.4824272660687894,2.4950902432962954 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.0088185319019634,1.4266525603430633,-0.4357289107581397,2.4533659745620664 -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.0098320832017373,1.9104702234118585,-0.09687024731713922,2.116534413720614 -Cc1cc(N)c(cc1C)C,1.0122043205895763,0.3316606839304537,-0.4520285932643209,2.4764372344434733 -OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.0149843284671953,1.4073569873961393,-0.5472118164701505,2.577180473404541 -Clc1ccccc1,1.017199387741329,-0.027797943350299427,-0.561604759649579,2.596003535132237 -CON(C(=O)Nc1ccc(cc1)Cl)C,1.0221753612993056,2.0307005985741227,-0.40148710868643356,2.445837831285045 -CNC(=O)O/N=C(\SC)/C,1.0228844722588364,0.9267583523880014,-0.03862448053356071,2.0843934250512337 -CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.03083123750428,1.7295132231018862,0.11917673465792955,1.9424857403506306 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0355624576072215,1.07620159602088,-0.41599178247698987,2.487116697691433 -[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.0428916201115142,1.0114633380715627,-0.6136068403341846,2.6993900805572126 -OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.043154233255052,0.19339272766191082,-0.17101620176045862,2.257324668270563 -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,1.0479170805216622,1.1194783296682078,-0.5693407871200615,2.665174948163386 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.048530632225778,1.1745924772260374,-0.24722572506631946,2.344286989517875 -CCN(C(=O)SCC)C1CCCCC1,1.0497748812953998,1.8560488835760365,-0.3210012900100643,2.420551052600864 -[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],1.0539910836825575,1.2044119266519366,-0.3645422248876291,2.472524392252744 -NC(=N)NCCCCCCCCCCCCOC(=O)C,1.0645040805664876,0.9931062920520995,-0.5836787357704418,2.712686896903417 -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.064602668058284,2.0980543258392204,-0.3545052635321435,2.4837105996487114 -C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.0647805657273948,0.780075086811172,-0.5527012576722234,2.682262389127013 -CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,1.0654801974540509,1.2961242226802938,, -CNC(=O)Oc1cccc2c1cccc2,1.0678199507200652,0.5255214895917043,-0.362665939750648,2.4983058411907786 -CN1CCC(CC1)C1CCN(CC1)C,1.0687404938076293,1.8027121763991545,-0.5523509158630835,2.689831903478342 -CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,1.0729675464006647,1.4258760926640153,0.1243584286595456,2.021576664141784 -O=C(Nc1cnns1)Nc1ccccc1,1.084049009369521,0.8657910070679165,-0.2648652079358964,2.4329632266749384 -CON(C(=O)Nc1ccc(cc1)Br)C,1.0842211820984113,1.5797464954135645,-0.19112059131034864,2.3595629555071715 -CCCN(C(=O)SCc1ccccc1)CCC,1.0860803023961214,2.03861687869583,-0.2961083967073188,2.4682690014995616 -O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,1.08656866012921,0.12242134816022694,0.23893796471035045,1.9341993555480694 -Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.08660998260592,1.9105187973125632,-0.49769887238394017,2.6709188375957797 -CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,1.0877299482483902,0.29576366269121235,0.43728176037117483,1.7381781361256055 -CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.0916624013209062,0.816844084565987,-0.441532126118072,2.6248569287598844 -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.0982106052850755,0.48674243602099465,0.16091432874605582,2.0355068818240953 -NC(=O)c1cnccn1,1.1003053089283488,-0.806776718728446,, -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.101521691383303,0.5864152712755908,0.6297257096192651,1.5733176731473408 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.1035145472822667,1.0730045445647032,-0.42020356918406887,2.627232663748602 -CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.1037340880786595,1.3858391057784551,0.36941462961412497,1.838053546543194 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.1048555540242657,2.016567677914724,-0.1242714208116451,2.3339825288601768 -N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.1148384142693344,1.1046327112266383,-0.2733719763547988,2.5030488048934676 -N#Cc1c(Cl)cccc1Cl,1.1157804813225765,1.7840159290380728,-0.5016375764692185,2.7331985391143716 -CNC(=O)Oc1cccc2c1OC(O2)(C)C,1.118978109645461,2.4456562348692845,-0.41559787335722675,2.6535540926481485 -N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.119014538874187,2.0047071116780755,-0.3444250064771679,2.582454084225542 -CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,1.1192865293191465,0.8328895214033427,0.024009656249905476,2.2145634023883876 -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.1218340071647814,1.0248666645919495,-0.4509881785210694,2.6946561928506325 -COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,1.125237403791748,-0.3621619134969115,-0.16007248452779432,2.4105472921112905 -OC(=O)C(Oc1ccc(cc1C)Cl)C,1.1273657370196764,1.5913530743442346,-0.3749970517401131,2.629728525779466 -ClCC=CCl,1.1295604962695454,1.3376388791974851,, -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.1405228530990001,0.446231021019864,-0.2272252104760255,2.508270916674026 -c1coc(c1)c1nc2c([nH]1)cccc2,1.1501109391137458,0.9035418882825467,-0.5439379362232943,2.8441598144507863 -Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,1.150715957280212,1.062701827638619,-0.33987078704952656,2.64130270160995 -Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.1577678162698288,1.4947007586050614,0.4344432117051866,1.881092420834471 -CNC(=O)Oc1ccccc1OC(C)C,1.1638833470455243,0.6305406884193396,-0.4479188410729962,2.775685535164045 -CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.1700672558263552,0.30713546264273256,0.21103804063540432,2.129096471017306 -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.171503935353612,0.6903704997330997,-0.16896061486914293,2.511968485576367 -CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.1721820365506133,0.9910514773227314,-0.10801451145294516,2.4523785845541717 -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.1750576286594032,3.6948421712135144,-0.17691547102537708,2.5270307283441835 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.1752329985257939,1.7008851163994632,-0.14606197218049166,2.4965279692320794 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.1773135872213036,1.386909067965439,-0.12282349464576803,2.477450669088375 -Clc1ccc(cc1)Cl,1.1776053857407047,-0.3098004456017336,-0.2675672774403479,2.6227780489217576 -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.1782727190079312,1.345446042594121,-0.12574509131771028,2.4822905293335724 -CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.1824301797070627,1.302657301989526,0.027959714002877556,2.336900645411248 -CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.1831134802636187,2.170818490231342,-0.2159045350598161,2.5821314955870536 -Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.1845803043745178,0.6942188487450178,-0.15600482643789637,2.525165435186932 -Nc1nc(NC2CC2)nc(n1)N,1.1872615423847248,0.535979488431033,0.9173282915095868,1.4571947932598628 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.1876490733341065,2.0552459785864565,-0.13633236229307943,2.5116305089612925 -Oc1ccc(cc1Cl)C(C)(C)C,1.1882056437662332,-0.06807448990764815,-0.17569527953878183,2.552106567071248 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.1882834582196091,1.4554305260698461,-0.40153802334971633,2.7781049397889346 -S=c1sc2c([nH]1)cccc2,1.1913818821318503,-0.6516946592276465,-0.16708280797010877,2.5498465722338093 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.1926727492466656,0.1399076639183564,-0.381235009767531,2.766580508260862 -CNC(=S)S,1.1972487074437785,1.3967148564744987,0.022585248904748445,2.371912165982809 -CNC(=O)Oc1cc(C)c(c(c1)C)C,1.1990169155268935,1.286098038116031,-0.21509103875136604,2.6131248698051532 -N#Cc1c(N)nc(nc1N)NC1CC1,1.2007619835432874,0.9368168120324242,0.12047667444811805,2.2810472926384566 -O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.2026250610470886,1.5695540488911521,0.33395087847073646,2.0712992436234408 -O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.2043325865331016,1.2728492955894033,0.05726275354672605,2.351402419519477 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.205742536303996,0.8165675546114508,-0.2569056553841411,2.668390727992133 -NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.2107517215031254,1.2721660588211523,0.2424044706050359,2.179098972401215 -Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.2166754837958234,1.820333331309502,-0.09666039144188465,2.5300113590335314 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.2172475642320126,0.7134465170165842,-0.038836691609450025,2.4733318200734753 -CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.2205120450546934,0.28374617410396336,0.07076148832637297,2.370262601783014 -O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.2257155592724513,1.3829378013271083,0.4080366241119584,2.0433944944329445 -Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.229047780508402,1.1201303088977508,-0.20666111680837718,2.664756677825181 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2290560709320932,2.170831362029858,-0.2853667852957229,2.7434789271599094 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2331024044906562,1.2174242750644266,, -CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.2340493371075703,1.825126471112583,-0.21411285661078017,2.6822115308259207 -CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.238890418422856,0.835290336460121,0.0988978643372127,2.3788829725084994 -Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.239484207588828,2.4811177240761255,0.3931680103760776,2.0858004048015784 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.2430656107488427,0.34459526699145665,-0.3596450460760574,2.8457762675737426 -N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.2458911793377412,1.8215698600522623,0.07575603155104882,2.4160263271244338 -COCCN(c1c(C)cccc1C)C(=O)CCl,1.2475889252960335,0.21190236661970266,0.24177174520057076,2.2534061053914964 -ClCC(=O)N(c1ccccc1)C(C)C,1.252292563000102,0.9639702693434566,0.038826587777605504,2.4657585382225986 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,1.253126725024653,0.2448724686893053,0.08221001206812195,2.424043437981184 -Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.2534325403044984,1.0286081692924771,-0.40391713573455745,2.910782216343554 -N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.2534814274147936,1.8155357106530094,-0.001154025982326612,2.508116880811914 -Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.25902522210226,0.585645126657133,-0.0665077248479169,2.584558169052437 -FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.2660761494604875,1.9951629390616903,-0.06783620223920228,2.599988501160177 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.9590915772291542,1.204123085861569,-0.6362754309953706,2.5544585854536788 +NC(=O)c1c(Cl)cccc1Cl,0.9598644197014677,1.0332999123599014,-0.542343066740263,2.4620719061431986 +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,0.9600720126768856,1.846185135655471,-0.44848356525723254,2.3686275906110037 +Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.9622770696854968,2.080976620995296,-0.5599083843893393,2.4844625237603326 +CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.9652226385073656,0.0840200858597756,-0.7448710099310506,2.675316286945782 +Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.9666578765721873,1.062701827638619,-0.475168527377707,2.4084842805220816 +O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.9670847982281274,0.12242134816022694,0.012819037470278571,1.9213505589859763 +CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.9727454380708632,0.835290336460121,-0.7587162200876435,2.70420709622937 +COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.9731517345841448,0.9231048061339493,-0.657333006917583,2.603636476085873 +CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.9735069633810918,0.26229064755923226,-0.35431104805683167,2.301324974819015 +Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.977101000497105,2.992124256232415,-0.6321961280404214,2.5863981290346314 +CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.9786830835147584,1.7930123052435918,-0.17363669937224335,2.13100286640176 +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.982044955964711,1.4662426584017179,-0.5681631018670245,2.5322530137964465 +COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.9828864553107948,1.0796261914480385,-0.3360337660623982,2.301806676683988 +CC(c1ccccc1)C,0.9840574507416769,-0.5123601234558565,-0.41205367290765016,2.380168574391004 +Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.9847049643801205,0.7461620686189487,-0.573327403862488,2.542737332622729 +O=C(Nc1cnns1)Nc1ccccc1,0.9886398383660916,0.8657910070679165,-0.269847178763268,2.247126855495451 +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.9909182089314503,0.6903704997330997,-0.40325331570459366,2.3850897335674945 +CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.9930876073186314,1.4258760926640153,-0.05254280599648897,2.038718020633752 +O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.995272572997013,0.4254131908061819,-0.2682002994431011,2.258745445437127 +O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.997614046299843,1.6278800180616648,-0.43327710892398075,2.4285052015236666 +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.0006896642668046,1.1310207139253916,-0.3622055004850717,2.3635848290186807 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.002493701095904,1.1715755542485882,-0.42976482832101826,2.434752230512826 +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.0042419685905644,1.147770930510307,-0.5054492316815502,2.513933168862679 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.0063329854753331,0.34459526699145665,-0.3725361784220975,2.3852021493727635 +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.0077506055658285,1.5893745854018753,-0.31364435517615563,2.3291455663078127 +N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.0082526478644482,2.0938643699223247,-0.4106490994686851,2.4271543951975816 +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.0130938137414707,1.345446042594121,-0.2525816474733844,2.2787692749563258 +ClCC(=O)N(c1ccccc1)C(C)C,1.0152463365545377,0.9639702693434566,-0.05040309466866577,2.080895767777741 +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.0200678090754631,3.8661251994963206,-0.3809079118344454,2.4210435299853716 +OC(=O)COc1ccc(cc1C)Cl,1.0210733798643516,1.3619681642499644,-0.4964277667321422,2.5385745264608452 +NC1CCCCC1,1.02123880235111,0.2237441581268812,-1.2943280665250316,3.3368056712272516 +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.022895571177487,1.16083631708535,-0.3170063341821665,2.3627974765371405 +CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,1.0232935960464797,0.9654517529015312,-0.39284728771116595,2.4394344798041256 +CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,1.025407755861363,0.4039750104769187,-0.2821014434873508,2.332916955210077 +Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,1.0280043078779317,0.5180846348916255,-0.03823743570606042,2.0942460514619237 +COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,1.0323707563415894,1.044780686600013,-0.5990332244248102,2.663774737107989 +COc1cc(Cl)c(cc1Cl)OC,1.0324686038387472,0.21917163032699746,-0.48560478576489285,2.550541993442387 +Nc1cnn(c(=O)c1Cl)c1ccccc1,1.0329558917729187,0.6070879284481314,-0.7251061635864662,2.7910179471323033 +CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.0361384227551367,1.9613055593086137,-0.45006172938154765,2.522338574891821 +C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.0409000229054426,1.6960699357246314,-0.781451926773532,2.8632519725844174 +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.0431677835146975,-0.2923668466362255,-0.3522967496638536,2.4386323166932486 +CCN(C(=O)SCC)C1CCCCC1,1.0448902608205588,1.8560488835760365,-0.12351419654037965,2.2132947181814973 +CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,1.0492771884120444,0.29576366269121235,0.27480211236349283,1.823752264460596 +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.0544740047756835,0.8215974362153047,-0.5977152740430143,2.7066632835943816 +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.0556811987102244,1.2827069197448362,-0.5610613593245923,2.672423756745041 +NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.0571101101698013,1.2721660588211523,0.17115481650624265,1.94306540383336 +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.0598587636515708,0.8951787961648487,-0.3077186861797794,2.4274362134829213 +NC(=O)c1cnccn1,1.061956055553503,-0.806776718728446,0.19908179514825652,1.9248303159587494 +c1coc(c1)c1nc2c([nH]1)cccc2,1.063849884798629,0.9035418882825467,-0.5122680554126466,2.639967825009905 +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,1.0670879972096,0.8929820522371902,0.025114857773590016,2.10906113664561 +CCSC(=O)N1CCCCCC1,1.0689527071328613,1.5367491723403042,0.12153409412521832,2.0163713201405042 +Clc1ccc(cc1)Cl,1.071195557860968,-0.3098004456017336,-0.4048883131211958,2.5472794288431317 +CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.0738918307341832,0.9910514773227314,-0.30759717913014684,2.4553808405985134 +Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.074903700492722,1.4947007586050614,0.20500790327707807,1.9447994977083658 +N#Cc1c(N)nc(nc1N)NC1CC1,1.075345517196994,0.9368168120324242,-0.13886791877549864,2.2895589531694864 +c1ccc(cc1)c1ccccc1,1.076186900632587,-0.2098365950696554,-0.4085093446512067,2.5608831459163808 +N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.0775391875086149,2.0047071116780755,-0.5997414643464825,2.754819839363712 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.0802415311546705,0.446231021019864,-0.2059479213307549,2.366430983640096 +CCNc1nc(NC(C)C)nc(n1)Cl,1.081476379868916,1.1473611962004826,-0.2144241784088503,2.377376938146682 +CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,1.0826469242664112,1.8330669051288462,-0.2917652589241375,2.45705910745696 +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.084208175392519,1.1649961134920308,-0.3876069234668571,2.556023274251895 +O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.0860709200187972,1.2728492955894033,0.051887139213097955,2.1202547008244963 +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,1.0873432360422406,0.36853593732630685,-0.2698993695126066,2.444585841597088 +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.0912157250003285,0.1399076639183564,-0.48013106432344754,2.6625625143241045 +CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.0928657023664807,1.302657301989526,-0.07194552145393684,2.2576769261868983 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,1.0975006754038754,0.2448724686893053,-0.11211912517479816,2.3071204759825488 +CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.1011448466073892,1.4631725933182014,0.13281435011664966,2.0694753430981288 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.1024034604320094,0.3390107151296022,-0.05695775314645446,2.2617646740104735 +CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.1051309223517185,0.816844084565987,-0.36434904957073866,2.5746108942741754 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.1121136686675859,1.3989182722159768,-0.06476826024739735,2.288995597582569 +CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1141523333358745,0.926061809364747,-0.25369882068294936,2.4820034873546986 +CNC(=O)ON=C(C(=O)N(C)C)SC,1.1178322743317908,1.6507613373118732,-0.017932724225210528,2.253597272888792 +Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,1.1185776609872111,1.031367642488918,-0.38555443115229004,2.6227097531267125 +S=c1sc2c([nH]1)cccc2,1.1189474037075422,-0.6516946592276465,-0.3269979112509087,2.564892718665993 +CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.1190800384661748,1.3926307718235211,-0.529926833524557,2.7680869104569066 +S=C1NCCN1,1.119629111338842,2.611330536023378,-0.08046217768940656,2.3197204003670904 +[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.1210895735517001,1.0114633380715627,-0.6769510735667976,2.9191302206701977 +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.1258859980365594,1.0248666645919495,-0.4855292172183592,2.7373012132914782 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.1259987866520649,1.5947226210669956,-0.26048412813893673,2.5124817014430665 +CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.1301191008873226,1.5762300113736614,-0.2043032049001563,2.4645414066748015 +OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.1325542923787961,1.4073569873961393,-0.37353678681144964,2.6386453715690417 +c1scc(n1)c1nc2c([nH]1)cccc2,1.1340256433891718,0.8266097485348047,-0.4835345848893793,2.751585871667723 +CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.1342245045120107,1.4674749278877894,0.32446201650485207,1.9439869925191693 +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.1344642276958352,1.2174242750644266,-0.2546854714616724,2.5236139268533426 +COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,1.1360019433928137,-0.3621619134969115,-0.2152518855741019,2.4872557723597293 +CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.1360448901888338,1.2580215857840296,-0.3198896849904509,2.5919794653681185 +N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.1362672968113567,1.8215698600522623,-0.19701141652251586,2.4695460101452293 +Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,1.140307892122918,1.4927514860812132,-0.11235721507942253,2.3929729993252584 +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.1404482105814302,2.0552459785864565,-0.24134125043148846,2.5222376715943486 +Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1430247537687046,1.4555533513757934,-0.2788331006466074,2.564882608184017 +CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.1453480152103785,1.3858391057784551,0.9043588696246498,1.3863371607961072 +Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.1498457856006927,0.585645126657133,-0.009793574933797844,2.3094851461351835 +OC(=O)C(Oc1ccc(cc1C)Cl)C,1.1548426042558229,1.5913530743442346,-0.23313845346218431,2.54282366197383 +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,1.1554485153534628,1.4854920926979605,-0.9748483649806854,3.285745395687611 +O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.1628335526284999,1.5695540488911521,0.3080684734676076,2.017598631789392 +Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,1.1628378598465385,0.8145428425980741,-0.2379580775043002,2.5636337971973773 +COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,1.1652068655636576,2.1661965219008414,-0.3154694365103292,2.6458831676376446 +Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.1655248583167308,0.6942188487450178,-0.07216982022160323,2.403219536855065 +CC(OC(=O)Nc1cccc(c1)Cl)C,1.1673605072942634,-0.36925297501043064,-0.21112938778020718,2.545850402368734 +Cc1cc(N)c(cc1C)C,1.1681664581354305,0.3316606839304537,-0.09536703243858025,2.4316999487094413 +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.1682065456553288,0.6579046622102105,-0.11851492614698,2.454928017457638 +CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.169739033474355,1.2267915364902278,-0.14154924955651738,2.4810273165052275 +CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.171930110070332,1.4025399993727952,0.0006399211980396835,2.3432202989426245 +N#Cc1c(Cl)cccc1Cl,1.1737668876583724,1.7840159290380728,-0.2116469866670685,2.5591807619838134 +Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,1.1738099724732376,2.083735603129189,-0.24071412064633702,2.588334065592812 +COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,1.174963043136326,1.3000842641666306,-0.3746340485744073,2.724560134847059 +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,1.1792730589557656,2.9375684468373877,-0.8911370873585793,3.2496832052701103 +Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.1802608785671747,1.1201303088977508,0.030156392270977328,2.330365364863372 +CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.1818417127452283,1.825126471112583,-0.3019191605919922,2.665602586082449 +CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.1841106770877357,0.22438227140350767,-0.13643490018076943,2.5046562543562407 +N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.1856774659043967,0.2957207588154646,-0.2056487102451372,2.5770036420539304 +CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.1863174228451643,1.4910530201781254,-0.3370693073606825,2.7097041530510113 +OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,1.187507779053734,0.7098095160296959,, +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.1882876264080122,0.8165675546114508,-0.25327075188084947,2.6298460046968737 +COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.1889520871086474,0.2627675885591969,-0.3177262011567019,2.6956303753739967 +CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.1906353367651235,1.8152234217491505,-0.015331458749002547,2.3966021322792495 +O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.191423123275042,1.3829378013271083,0.16564321691655692,2.2172030296335272 +COC(=O)Nc1nc2c([nH]1)cccc2,1.1919448710784775,0.14495892528589976,-0.3825155395202793,2.766405281677234 +C1CCN2C(C1)C1CCCCN1CC2,1.1920087927313734,2.528856738159874,-0.7759538526706098,3.159971438133357 +CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,1.198750591608982,2.2516879065790425,-0.039245135602173464,2.4367463188201377 +CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.1987595602249197,1.2473140302104877,-0.28520183977892577,2.682720960228765 +CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.2010068031242451,1.7295132231018862,0.4559718924787872,1.946041713769703 +CON(C(=O)Nc1ccc(cc1)Cl)C,1.2023940032059899,2.0307005985741227,-0.20337668244243456,2.6081646888544143 +CNC(=O)Oc1cc(C)cc(c1C)C,1.2038643812099548,0.5137821153320272,-0.0781043046453318,2.4858330670652413 +CCCCc1c(=O)nc([nH]c1C)NCC,1.2066341198613513,0.9228138459141033,0.304907658618067,2.1083605811046358 +CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.210898914243499,0.9654517529015312,-0.2696443229366996,2.6914421514236975 +OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.2117646039344605,1.3763449924968219,-0.19997061868876953,2.6234998265576905 +CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.2118638167581146,1.4462747066967268,-0.2916794068218662,2.7154070403380954 +C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.2154733947112422,0.780075086811172,-0.2696572415839835,2.700604031006468 +CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.2162017774325495,1.276895587301321,-0.03753838808430365,2.4699419429494025 +ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.2176765331084902,-0.24142195171199538,-0.10429285151710332,2.5396459177340835 +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.218808157439334,0.5864152712755908,0.7616919216600918,1.6759243932185761 +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.2188914895914715,1.6004820295651263,-0.2156012934177629,2.653384272600706 +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2196091343279853,2.170831362029858,-0.22098238907658585,2.6602006577325565 +O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.2198224626335301,0.7134465170165842,-0.022300222613496512,2.4619451478805567 +CNC(=O)Oc1cc(C)c(c(c1)C)C,1.2204130984475732,1.286098038116031,-0.08788518033712078,2.528711377232267 +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.2212990197700166,1.4237162949891773,-0.35295925834466324,2.7955572978846965 +CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.221873680947039,1.2735988378970775,-0.1402351377437674,2.5839824996378455 +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.2225494533540424,0.3629004385826259,-0.23858255170848874,2.6836814584165736 +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.2253383664260395,1.182467683028378,-0.21145072737670367,2.662127460228783 +CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.2267741370712948,1.5306788154847526,0.18122732944076136,2.2723209447018284 +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.2322709537831806,1.8226655444942998,-0.49553398567329254,2.9600758932396536 +Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.2333790592488032,2.0392344018800066,-0.21360215229593904,2.680360270793545 +OC(=O)COc1ccc(cc1Cl)Cl,1.2335324385062785,0.5520671344078197,-0.22853708281643015,2.695601959828987 +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.2337976873925265,1.5497336697290072,-0.053251584091934534,2.5208469588769873 +OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.2344445632499215,1.4266525603430633,-0.22575044341671813,2.694639569916561 +Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.2347750290743884,1.9105187973125632,-0.26586136280692374,2.7354114209557006 +CN(C(=O)Nc1ccc(cc1)Cl)C,1.2348494522762237,0.2011767757795997,-0.028140302674185325,2.4978392072266327 +CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.2358614324532124,1.8628991954208771,-0.2000849753653735,2.671807840271798 +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.2386562322181764,1.112916569666931,-0.18625895868217146,2.6635714231185244 +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2396983770402716,1.0174100489993485,-0.20279975044037157,2.682196504520915 +CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.2415739831887753,2.3796869305976593,-0.33891773807821846,2.822065704455769 +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.2425686233778488,1.0360328271872385,-0.0804463459633904,2.565583592719088 +CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2428163046081084,2.170818490231342,-0.15755839723501452,2.6431910064512314 +OC(=O)C(Oc1cccc(c1)Cl)C,1.24544455937345,0.30236968685337956,-0.23770948345285148,2.7285986021997513 +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2505734731775733,1.070034717984175,-0.3631387173894012,2.864285663744548 +Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.2555083290820275,0.18978765094763042,-0.16214592555764207,2.6731625837216972 +CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.2560602605183993,1.7450328710979002,-0.24309456123191864,2.755215082268717 +Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.2620621602700661,3.6948421712135144,-0.08840608341560352,2.612530403955736 +N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.26263595821709,1.341365706712129,-0.10557333216864251,2.6308452486028227 +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.2663858119476652,2.0557292560677216,-0.193189163620757,2.7259607875160876 +[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.2675327325368047,1.5566118285721733,-0.3100106792162216,2.845076144289831 +CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.2680556123021491,1.5453990229022387,0.22606612575498852,2.3100450988493098 C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.268073873605092,1.2941362877160807,, -Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,1.271648443134104,0.8145428425980741,-0.24409156597419468,2.7873884522424026 -N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.2732968793974817,0.2957207588154646,-0.05929720789664472,2.605890966691608 -CN1CN(C)CSC1=S,1.2755359293250554,1.4859838195993507,0.5141325777873781,2.036939280862733 -O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.2762055655280293,0.4254131908061819,-0.09221320327412919,2.644624334330188 -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,1.2762684487043385,1.895001050700366,0.3093041090717351,2.243232788336942 -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.2830822647714952,1.5468761176844468,-0.15858784520420754,2.7247523747471982 -Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,1.285522991601665,0.5180846348916255,0.25189050657174983,2.3191554766315803 -ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.2903003250306324,1.458183705956146,0.17493516959932176,2.405665480461943 -CN(C(=S)SSC(=S)N(C)C)C,1.292003313044463,1.418984621598617,0.10288170330215407,2.4811249227867718 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.2966824315626235,0.3241850105488455,-0.10592093665423086,2.699285799779478 -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.2989234292078813,0.22438227140350767,-0.08260425258810589,2.6804511110038685 -CNC(=O)Oc1cccc(c1)N=CN(C)C,1.3007024516941794,1.2479822997809782,-0.26049148627325924,2.8618963896616183 -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.3083217398818319,1.530737774822598,-0.5133000836306818,3.1299435633943453 -CCOC(=O)C=C,1.3152109261350233,-0.39394353931557446,-0.6183463400764566,3.2487681923465033 -CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.3169551399648454,1.4462747066967268,-0.14186932685943843,2.775779606789129 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.319409583756281,1.4631725933182014,0.4305253627066161,2.2082938048059457 -COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,1.3195631934170675,1.2066217621691122,-0.12397981452889106,2.7631062013630263 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.323131190543202,1.549581519063189,-0.01491634571674827,2.6611787268031524 -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.323143767817267,1.341365706712129,-0.13487568607901634,2.7811632217135505 -Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.3272192558058478,2.0392344018800066,-0.16147932184100355,2.815917833452699 -CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.3301834669651034,1.5306788154847526,0.2035702397377701,2.4567966941924366 -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.330340639110054,0.8935371162038789,0.12452758934902208,2.536153688871086 -CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.3310276159573566,1.5453990229022387,0.19099304804281436,2.471062183871899 -CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.3340146299252469,2.3796869305976593,-0.2808777164678793,2.948906976318373 -OC(=O)C(Oc1cccc(c1)Cl)C,1.337443019287278,0.30236968685337956,-0.07083524559439502,2.745721284168951 -O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.3395417599618749,1.8510890068906436,0.41046547543943723,2.2686180444843123 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.3395417599618749,1.9591604053146598,0.40721071421424404,2.2718728057095054 -COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.3397080574473892,0.9758017677931314,0.4196781429660793,2.259737971928699 -OC(=O)COc1ccc(cc1Cl)Cl,1.3416789260396784,0.5107352376159197,-0.09573382225463689,2.7790916743339937 -CNC(=O)ON=CC(SC)(C)C,1.3425823283735099,3.279352906359489,0.15281686189312826,2.5323477948538917 -CNC(=O)Oc1cc(C)cc(c1C)C,1.343331849845773,0.5137821153320272,0.09955991358646976,2.587103786105076 -CNC(=O)ON=C(SC)C,1.3450548297851965,1.0595589658676712,-0.049670376791437265,2.7397800363618305 -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.3475512053659717,0.18978765094763042,-0.23920648883826923,2.9343088995702127 -CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.349703246046331,1.4025399993727952,0.11970259280060302,2.579703899292059 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.351263229066903,1.411773125869789,0.20189897834512127,2.500627479788685 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.359633143839738,1.8226655444942998,-0.8495461896849497,3.5688124773644256 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.3649761707640404,0.3390107151296022,0.06570685546752686,2.664245486060554 -CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.3688912129421758,1.2735988378970775,0.03945701693959469,2.698325408944757 -CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.3724502642291365,1.2841971462426878,-0.1127212113709295,2.8576217398292023 -CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.3737505292205126,0.9654517529015312,-0.01684738283614151,2.764348441277167 -Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,, +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.268917964900977,0.8442020296654076,-0.0908076813856662,2.62864361118762 +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.2696230132361468,1.4554305260698461,-0.24833872923919897,2.7875847557114923 +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2710041542690254,1.0730045445647032,-0.23861238448068622,2.780620693018737 +CCSC(=O)N(CC(C)C)CC(C)C,1.2758836388040933,0.33720440522271905,0.6741342301546266,1.87763304745356 +COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.2791925269180993,3.2319615946008633,-0.03526116023650072,2.5936462140726992 +CNC(=S)S,1.2796956162080564,1.3967148564744987,0.2326839769239104,2.3267072554922024 +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.2856752818307169,1.9272355789492495,0.16693674772876865,2.4044138159326653 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.2869702332026605,2.138294674164148,0.10278642853133402,2.471154037873987 +CN(C(=S)SSC(=S)N(C)C)C,1.2876309530035221,1.3202996191280358,0.10373687985610136,2.471525026150943 +Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.2907221863331988,1.0286081692924771,-0.15574269580460132,2.737187068470999 +CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.2907937516647585,2.1597809534601558,-0.05283724528552192,2.634424748615039 +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.2920756571235843,1.7008851163994632,-0.3356498780524677,2.9198011922996363 +CNC(=O)ON=C(SC)C,1.2964429470580496,1.0595589658676712,0.2238906285850497,2.3689952655310496 +CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.298063271723608,1.2841971462426878,-0.07401856859916367,2.67014511204638 +CON(C(=O)Nc1ccc(cc1)Br)C,1.2988178805720407,1.5797464954135645,0.21786196484361553,2.3797737963004657 +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.307862433766729,2.016567677914724,-0.09247922787854512,2.708204095412003 +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3132001529411814,1.764850463526756,0.0013264490082853797,2.6250738568740775 +O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.3132071267446905,1.863247733673337,0.11530834282897962,2.5111059106604015 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.3136783878495786,2.3457079184197034,0.11383887896752154,2.513517896731636 +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.324820647316994,0.7637598179628551,0.10017371225225635,2.549467582381731 +N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.32765353974566,1.8155357106530094,-0.1470910707681845,2.8023981502595046 +CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.3281401738894867,1.0653500770992892,-0.5998241612181598,3.256104508997133 +N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3287287108635737,1.8250684064715574,0.11126221317707441,2.546195208550073 +Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.329355587247609,1.0357262236334814,-0.3331593232363186,2.9918704977315365 +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.3340522644933686,1.411773125869789,-0.16099135869318149,2.8290958876799186 +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.3357167181935943,1.6308806632155042,-0.1958013548610007,2.8672347912481895 +CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3381010144059176,1.549581519063189,-0.1501495863130511,2.826351615124886 +CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,1.3425979445939942,0.6026162443427237,0.6895710659477687,1.9956248232402196 +CN1CN(C)CSC1=S,1.3434153740241839,1.4859838195993507,-0.5393940226753255,3.226224770723693 +Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,1.3436398002595211,1.5913361259361893,0.15062306794381009,2.536656532575232 +CNC(=O)ON=CC(SC)(C)C,1.3492345380583741,3.279352906359489,0.3231273693852079,2.3753417067315405 +COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.3588940090647434,-0.04898530257071102,-0.2915722540148511,3.009360272144338 +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.363667108982067,2.1221450940410347,-0.08725224682712152,2.8145864647912555 +Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.3636807647320384,0.24986813023130466,0.24298181271286712,2.4843797167512096 +CNC(=O)O/N=C(\SC)/C,1.370273914781264,0.9267583523880014,0.0024936128473667107,2.7380542167151614 +Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.3703256974860039,2.4811177240761255,0.3340329707171774,2.4066184242548303 +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.3714097162527992,1.2544489954403404,-0.05381833486159593,2.7966377673671943 Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,, -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3795358266195676,1.13636788955756,0.054436668766944196,2.7046349844721913 -CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.3835289023622417,2.3796869305976593,-0.28069444158435974,3.047752246308843 -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,1.3880731376911548,1.4854920926979605,-0.00610902875395003,2.7822553041362594 -O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.3930096955188782,1.863247733673337,0.2722863837603664,2.51373300727739 -Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.398550275372876,1.4555533513757934,0.06380678333234724,2.7332937674134046 -CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.3986878132933298,2.276700340769475,0.010005129185009842,2.7873704974016498 -N#Cc1cc(Br)c(c(c1)Br)O,1.4080129669819996,1.5392524581558031,0.08519319917431645,2.730832734789683 -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.4092866226377423,1.112916569666931,0.013188778815193425,2.805384466460291 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.4115199637343183,2.3457079184197034,0.305008130452612,2.5180317970160244 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.4137663672172465,0.5918350597992886,-0.2285945326471457,3.0561272670816386 -COC(=O)/C=C(/OP(=O)(OC)OC)\C,1.4167501289038118,2.8064580114337825,-0.4115870433579001,3.2450873011655235 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.4299245829004024,0.24986813023130466,0.1922825896792868,2.667566576121518 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4330971876727427,1.6922125433461526,-0.2915199127728798,3.157714288118365 -CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.4425148742430718,1.4910530201781254,0.06785774092323194,2.8171720075629114 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.443469462767551,1.280188271227964,-0.21204012065778444,3.0989790461928868 -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.449673423846673,1.6308806632155042,0.4976185553316027,2.4017282923617436 -CN(C(=O)Nc1ccc(cc1)Cl)C,1.4520514266874525,0.2011767757795997,0.12772020570018494,2.77638264767472 -CCSC(=O)N(CC(C)C)CC(C)C,1.4523697008405567,0.33720440522271905,0.6427776138984358,2.2619617877826776 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.454377648860846,1.276895587301321,0.16089559805526354,2.7478596996664284 -OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.461736665649182,1.550259406220714,0.0079745909248492,2.915498740373515 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.4679028740310736,2.408089899068857,0.4176626405660351,2.518143107496112 -CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4710925234616805,1.4674749278877894,0.5112831595174682,2.4309018874058927 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.4773554211874038,1.5497336697290072,0.18566271336057305,2.7690481290142346 -CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4789245196065743,0.5227050622218726,0.47454902131343313,2.4833000178997153 -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.4840483771124928,0.7637598179628551,0.12458398984108121,2.843512764383904 -CCCN(C(=O)SCC)CCC,1.4899936486779628,1.1011057762548884,0.22818962368721318,2.7517976736687126 -CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.5008247910985708,1.2267915364902278,0.18403436350101376,2.817615218696128 -N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.5057356341604997,1.8250684064715574,0.3404898952442139,2.6709813730767857 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.5064554200249727,2.2700099715097792,0.06562138673159756,2.947289453318348 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.5066004478879678,1.723342922261923,-0.24536013628798092,3.2585610320639162 -CNC(=O)ON=C(C(=O)N(C)C)SC,1.5099371169192057,1.6507613373118732,0.11587363491522429,2.9040005989231874 -[S]C(=S)NCCNC(=S)S[Mn],1.5101498099779085,0.597669823868334,0.7884439183764345,2.2318557015793825 -CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.5108289604497422,1.3996588688637353,-0.16450562012280923,3.1861635410222937 -COP(=O)(OC=C(Cl)Cl)OC,1.5142951218612617,2.011905013931404,0.27714929309043357,2.75144095063209 -Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.514866746591573,1.0357262236334814,-0.04616006047143362,3.0758935536545797 -COP(=O)OC,1.517866442747462,0.04158425126817697,, -Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.5195828387784234,1.5590909179347823,0.07197825467089158,2.967187422885955 -COC(=O)Nc1nc2c([nH]1)cccc2,1.5215104721823156,0.14495892528589976,-0.054449507330244895,3.097470451694876 -CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.5425243004270996,2.1597809534601558,0.6675234724382092,2.41752512841599 -CCNc1nc(NC(C)C)nc(n1)Cl,1.5525872031504586,1.1473611962004826,0.6790189047922397,2.4261555015086778 -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.5606286335534394,2.086832774211438,-0.0824124344918149,3.2036697015986935 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.5700338552021296,1.7450328710979002,0.18053982941819524,2.959527880986064 -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.575052733127349,1.4237162949891773,-0.02540059842833564,3.1755060646830335 -CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.5813718685678433,2.003948257998995,0.17328264343674604,2.9894610936989405 -CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5845069433264272,2.2845565889047834,0.8513900158864733,2.317623870766381 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.587455758405957,1.971062922929322,0.499822419477443,2.675089097334471 -N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.5882535964663662,0.7471227074362395,0.4395496622288797,2.7369575307038527 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.5911132416622693,2.119602942245447,0.3318866410695165,2.850339842255022 -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.594456215967019,0.6579046622102105,0.656600159245207,2.532312272688831 -Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.6144571586407626,1.896880746454286,0.12125333684767758,3.1076609804338475 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.6165645698189615,1.7796314025521536,0.36207768987391975,2.8710514497640034 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6174860818889745,1.449984340853399,0.13772617688346744,3.0972459868944817 -CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.6235268261097269,1.549581519063189,0.676382502839123,2.5706711493803307 -COP(=O)(NC(=O)C)SC,1.6352669360207308,0.7187847673886838,-1.364269884623016,4.6348037566644775 -OC(=O)C=CC(=O)O,1.6419889676679056,-0.9690989294838307,, -CCNC(=O)NC(=O)/C(=N\OC)/C#N,1.6419889676679056,0.8708047366662293,, -CSc1nnc(c(=O)n1N)C(C)(C)C,1.6419889676679056,1.1726371897097654,, -CN(NC(=O)CCC(=O)O)C,1.6419889676679056,-0.48205851709131187,, -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,1.6419889676679056,1.539447927138442,, -ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,1.6419889676679056,1.4152669128460449,, -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,1.6419889676679056,-1.0215200641140327,, -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,1.6419889676679056,0.5124727267156218,, -CNC(=N[N](=O)[O])NCC1COCC1,1.6419889676679056,-0.6902669794624975,, -CC(=C)C(=O)O,1.6419889676679056,-0.4594980326196918,, -CC1OC(C)OC(OC(O1)C)C,1.6419889676679056,0.6025814576486522,, -Oc1ccc(nn1)O,1.6419889676679056,-0.6494127520818966,, -CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,1.6419889676679056,2.0436874691588054,, -CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,1.6419889676679056,0.9574638632778565,, -OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,1.6419889676679056,0.7098095160296959,, -ClC(=C)Cl,1.6419889676679056,0.8404027320125915,, -ClC=C,1.6419889676679056,1.6819157859967353,, -O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,1.6419889676679056,0.7029620906206402,, -Oc1noc(c1)C,1.6419889676679056,0.0003866941933463142,, -COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.647112262775293,0.2627675885591969,0.14231321931383945,3.1519113062367463 -S=C1NCCNC(=S)S[Mn+2]S1,1.6504298668232171,0.9643301653483193,0.5887705518628172,2.7120891817836172 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.6641969069296534,1.7843888703871507,-0.2188791416885716,3.5472729555478786 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.6833542048278032,2.309954619710552,0.4510124798396902,2.915695929815916 -COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.6845324198941578,-0.04898530257071102,0.5685646276324816,2.800500212155834 -CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.6896755415431854,1.1449627881453102,0.2917860826347225,3.087565000451648 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.6957434581428368,2.4732602189766197,0.15570972276441375,3.23577719352126 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.7008485570598781,2.0557292560677216,0.4062563448227867,2.9954407692969696 -CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.7206409325141505,1.0653500770992892,, -COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,1.722396235304761,0.8082696066371436,0.28323176135205097,3.161560709257471 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.7247607734081118,2.1221450940410347,0.17343938262967096,3.276082164186553 -Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.7250615415612423,1.4703900101310987,0.6111783385708638,2.838944744551621 -Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.730174962275627,1.0855457707987952,0.3177569028335472,3.142593021717707 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.7422210234351518,1.7106563548813654,0.3558374271792226,3.128604619691081 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.7555342785746846,2.849366346253572,0.380446871707512,3.130621685441857 -CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.7784148121534595,1.6042019938366077,0.1537671227557127,3.403062501551206 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.7941094926140249,1.2211327542550814,0.4985560648803886,3.089662920347661 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.8011653967687609,1.7998885403761986,0.7560028973097312,2.8463278962277903 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.8062739356656095,1.0712884029059895,0.32001132874247507,3.292536542588744 -CCNc1nc(NCC)nc(n1)Cl,1.808447671541656,1.5929887382061456,0.5697464179627927,3.0471489251205193 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.8196185838257837,2.1159129945213895,0.8853370703101628,2.7539000973414045 -CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.8384196887040787,1.3926307718235211,0.14274892208801404,3.5340904553201433 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.8545867401939635,1.7666484723467257,0.3914239746308532,3.3177495057570736 -S=C1NCCCN1,1.8587435973408064,1.34157008240595,0.8385910892034611,2.8788961054781517 -C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.859756601997245,1.5351529104366932,0.5731832650824522,3.1463299389120376 -CCOP(=O)(N1CCSC1=O)SC(CC)C,1.8623931533271694,2.8725388374884626,0.6368814719932676,3.087904834661071 -O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.8687875193034365,1.187507779053734,0.5724742889536876,3.1651007496531856 -CCNc1nc(SC)nc(n1)NC(C)(C)C,1.8705881039199843,1.2065658549221894,0.8785831531207945,2.862593054719174 -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.8743667792406034,3.8661251994963206,0.5604615328927194,3.1882720255884873 -COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,1.9047583294287562,3.0223586898833017,0.3901899216400042,3.4193267372175082 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.9174823231878375,1.876475019057268,0.787357610393496,3.047607035982179 -COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,1.9211709394381606,2.67993684040502,0.4542864663518329,3.3880554125244884 -CCOP(=O)(SC(CC)C)SC(CC)C,1.922133981633536,3.0598482394569304,-0.11326611272585496,3.9575340759929274 -CCOP(=O)O,1.9262157587435342,-0.5604685709801248,0.20486638425344594,3.6475651332336225 -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,1.9282307762301327,2.640031784174095,1.1952988858037898,2.661162666656476 -CCCSP(=O)(SCCC)OCC,1.928355667789245,1.997013659143215,-0.0037814059203880035,3.860492741498878 -CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,1.9528536473494726,2.8125920975774465,0.6957634390612171,3.209943855637728 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,1.9557156696596878,2.3299703776416365,0.6780223273470609,3.2334090119723147 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,1.9684080417250338,2.5625231383014864,0.6284991026732363,3.3083169807768313 -CSc1ccc(cc1C)OP(=S)(OC)OC,1.9711750294156145,2.7913436994927525,0.6152575991821241,3.327092459649105 -O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.9910182077511562,1.598814644976232,0.21301508857820717,3.769021326924105 -C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,2.0133632572882387,2.7420815496859414,1.0211407861524568,3.0055857284240206 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,2.0172050258647802,1.5561583389288367,0.9418266654934881,3.0925833862360723 -NC(=S)NNC(=S)N,2.0407985621259215,-0.7996024258846957,1.4992751753510782,2.5823219489007645 -CNC(=O)C=C(OP(=O)(OC)OC)C,2.0856363113897105,2.6954017736563625,0.33664399197666417,3.834628630802757 -CSCC(=NOC(=O)NC)C(C)(C)C,2.1137875389229306,1.5609358621389502,0.5762873425696478,3.651287735276213 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,2.11849716868099,1.5738792912533845,1.0293301282688936,3.2076642090930867 -O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,2.125190799788636,2.6230764755819704,-0.7369364184218004,4.987318017999073 -CCOP(=S)(SCSC(C)(C)C)OCC,2.1811930149693075,3.5709705331517814,0.32064558310013336,4.041740446838482 -CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.2166744163969843,2.535123128541814,0.7209379308315538,3.7124109019624147 -[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],2.22269601827084,-0.5664846315071651,0.5431725609760794,3.902219475565601 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.254050114352997,2.7014962455330385,0.97470778796745,3.5333924407385444 -CCSCCSP(=S)(OCC)OCC,2.2849680200974367,3.438385878959815,0.34391400299240926,4.226022037202464 -CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.29257972863081,2.3806193392221147,0.3460680241512091,4.239091433110411 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.3084076326660385,2.30671720992754,0.5652974976402152,4.051517767691862 -CNC(=O)CSP(=S)(OC)OC,2.3320674506339185,2.962374330085281,1.0852630398599463,3.5788718614078907 -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,2.3390386726201546,2.9375684468373877,0.7326540351438409,3.9454233100964684 -Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,2.341962375226094,2.004066604522654,-0.6868387005856911,5.370763451037879 -CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.3429361334636187,1.8436697332452026,1.938505022804466,2.7473672441227714 -CNC(=O)CCSCCSP(=O)(OC)OC,2.3511155561813117,2.7260038862407203,0.41232364671265764,4.289907465649966 -ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,2.352642625060388,0.7139468805215903,1.1136820215090977,3.591603228611678 -CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.3785380318895393,1.890691494753251,1.3528326844843477,3.404243379294731 -COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.385169180770507,2.574873529491226,1.0488683329531236,3.7214700285878903 -ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.3942901683309135,2.1973836067160732,0.5090183589109449,4.279561977750882 -CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.4320987262857914,2.1632497125104866,0.8213579381496185,4.042839514421964 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.4346940067397824,1.7871861885535514,-0.4252203748386747,5.29460838831824 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.458365291324985,1.730499539157225,0.9424191326828337,3.9743114499671366 -CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,2.5154411659647122,1.4232556456725831,1.4686993257093386,3.562183006220086 -Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.5440787067670154,2.100015437450609,1.1134062757221388,3.974751137811892 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.5531356726822203,2.303556236861001,1.3159491355753798,3.7903222097890605 -CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.570237019751649,1.4477577716432979,0.8873742834457612,4.253099756057536 -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,2.680538758020001,2.804590566004922,1.4782640621871825,3.882813453852819 -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,2.694161648364892,2.7553159367231137,1.6937487899721482,3.694574506757635 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.7094090989545316,1.9296681814287735,1.34000016668003,4.078818031229034 -COC(=O)C=C(OP(=O)(OC)OC)C,2.71134419079348,2.8064580114337825,1.0777701646072948,4.344918216979665 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.829654220618713,4.562186041152654,1.5869385621694405,4.072369879067986 -CCS(=O)CCSP(=O)(OC)OC,2.833673736534598,3.0490123894936456,, +Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,, +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3762587488080837,1.6922125433461526,-0.17297831114686635,2.925495808763034 +N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,1.3782656078705777,0.40346887816639565,0.022571718072323055,2.7339594976688324 +FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.3924582865512813,1.9951629390616903,0.0880310289616053,2.696885544140957 +CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.4012529526399602,2.408089899068857,0.21896732203944924,2.583538583240471 +CNC(=O)Oc1cccc(c1)N=CN(C)C,1.4026904809192595,1.2479822997809782,-0.10564302868900621,2.911023990527525 +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.4046273345888982,1.2716218656999372,0.091215661554229,2.7180390076235676 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.409741771900682,1.876475019057268,0.1864123378236906,2.6330712059776733 +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.415266912846045,0.4823578716048226,, +CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4185750365860779,0.5227050622218726,0.4907877783443563,2.3463622948277996 +N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.4235898866929046,1.1046327112266383,-0.16804895327975466,3.0152287266655637 +Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,1.4321391790332865,0.7618534935689649,1.099188207986552,1.765090150080021 +O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.4328906321427552,1.598814644976232,-0.1723648066333543,3.038146070918865 +CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4384485932296032,1.6042019938366077,-0.27756920406006724,3.1544663905192736 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.43919607269288,1.7998885403761986,0.34343800677483305,2.534954138610927 +OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4439128644596544,1.550259406220714,-0.1121240340273495,2.9999497629466583 +CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.4490198546012651,0.28374617410396336,0.35389267012149106,2.5441470390810395 +Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.4508295009678362,1.5590909179347823,-0.05162567202694324,2.9532846739626155 +Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.4632996382444066,1.7796314025521536,0.29395153709139965,2.6326477393974135 +O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.466187755946177,2.849366346253572,-0.013345912836649987,2.945721424729004 +Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.4727664479251645,1.896880746454286,0.0792815132435627,2.8662513826067664 +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.477874828445409,1.386909067965439,-0.09699581517706823,3.0527454720678864 +[S]C(=S)NCCNC(=S)S[Mn],1.4850259310592,0.597669823868334,0.7240942554209828,2.2459576066974174 +N#Cc1cc(Br)c(c(c1)Br)O,1.4920060949295826,1.5392524581558031,0.30633124617769214,2.677680943681473 +Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.4937441922589667,1.820333331309502,0.21458885860797783,2.7728995259099554 +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,1.4942284208732677,0.2760684247270624,-0.02935073011970002,3.0178075718662356 +CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.4996456062135723,2.003948257998995,0.20581954398763425,2.7934716684395102 +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.5043165140164643,2.309954619710552,0.25024644575203836,2.75838658228089 +CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.509029554534445,0.30713546264273256,0.5369712172194162,2.481087891849474 +CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.514328080499284,1.549581519063189,0.5773046444152886,2.4513515165832795 +CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,1.5293924198758904,2.839351425563838,-0.1476506459710054,3.2064354857227864 +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.5405918759085473,1.283689342200183,-0.020848741722524267,3.102032493539619 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.5431253429892389,1.5561583389288367,0.4511806728364329,2.6350700131420446 +CCOC(=O)C=C,1.5434339475465266,-0.39394353931557446,-0.5567837001065381,3.643651595199591 +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,1.551404924987525,1.895001050700366,0.23057607770357902,2.8722337722714713 +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.563812762215236,0.3241850105488455,0.0026207496688621656,3.12500477476161 +Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.5662091112011383,1.4703900101310987,0.4234243465637222,2.708993875838554 +Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.5662349829740345,2.13623711914471,0.1360643366993468,2.9964056292487222 +CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,1.5665428585431398,2.3820356307764845,-0.15525236027821498,3.288338077364495 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5789180597045929,0.8323812299293085,0.42400676969772366,2.733829349711462 +CSCC(=NOC(=O)NC)C(C)(C)C,1.587163318744542,1.5609358621389502,0.13030009501032724,3.0440265424787567 +Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.5909041513046518,2.1476664224397912,0.13200424774507913,3.0498040548642242 +S=C1NCCNC(=S)S[Mn+2]S1,1.5969164956685653,0.9643301653483193,0.7451007177568271,2.4487322735803034 +CNC(=O)Oc1ccccc1OC(C)C,1.6085101731883287,0.6305406884193396,0.06022785229613059,3.156792494080527 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.6132860154800488,1.5738792912533845,0.44380673785826086,2.7827652931018365 +CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.6146081193758826,1.7106563548813654,0.39995224551140685,2.8292639932403585 +CCNc1nc(SC)nc(n1)NC(C)(C)C,1.6187715649877354,1.2065658549221894,0.47917077714490386,2.758372352830567 +CCCN(C(=O)SCC)CCC,1.621503143911183,1.1011057762548884,0.49439035991851665,2.74861592790385 +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.6253351780367633,2.119602942245447,0.334333847643852,2.9163365084296746 +CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.642340563441329,2.2845565889047834,0.4242389343970707,2.8604421924855874 +c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6476073455163902,1.7379002714577032,0.170130602927701,3.1250840881050794 +N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.6633265595259659,0.7471227074362395,0.5358814207047038,2.790771698347228 +CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.6639270067794343,1.1449627881453102,0.37746416089088686,2.950389852667982 +COC(=O)C=C(OP(=O)(OC)OC)C,1.6742986540500737,2.8064580114337825,-0.23891458639938712,3.5875118944995346 +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.6918913634269086,3.558351987474352,0.33519706921604175,3.0485856576377754 +CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,1.7021530974416188,2.3806193392221147,-0.10761790712255803,3.5119241020057954 +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.7129810566729298,2.086832774211438,0.17643664630557887,3.2495254670402804 +COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,1.734935544101342,0.4417235394286475,0.32514449832822145,3.1447265898744625 +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.7556389991430448,1.9591604053146598,0.840656790947364,2.6706212073387254 +CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.760352800365756,1.3639034458432429,0.21780017905036386,3.302905421681148 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.7779372246802967,1.225205758260884,0.43077566792655864,3.1250987814340347 +COP(=O)OC,1.7815253097219825,0.04158425126817697,-0.8086383543827069,4.3716889738266715 +C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.7840022535335178,1.5351529104366932,0.33209544021592774,3.235909066851108 +O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.787309989374135,1.8510890068906436,0.868908754661696,2.705711224086574 +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.8001382888320379,2.4732602189766197,0.15227686512155825,3.4479997125425177 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.8034398422734792,2.1159129945213895,0.6514719086972995,2.955407775849659 +Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.8134881211588836,1.0855457707987952,0.42807523730226804,3.1989010050154993 +ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.814142575301891,1.458183705956146,0.5526640737924313,3.0756210768113506 +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.817964656963419,2.2700099715097792,0.49446167728446677,3.1414676366423713 +COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.8340641583062904,0.9758017677931314,0.986069031780001,2.68205928483258 +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.856203400629463,1.7666484723467257,0.16999573999041595,3.54241106126851 +Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,1.8735424266059915,2.004066604522654,-0.4078594023165212,4.154944255528504 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.885698110290361,1.2211327542550814,0.6204081427415513,3.1509880778391706 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.9006673464699737,2.303556236861001,0.5875811089930192,3.2137535839469282 +CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,1.9093898039818566,2.1632497125104866,0.23190939611699424,3.586870211846719 +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.91622878772715,1.7843888703871507,0.3316304798352885,3.5008270956190115 +Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.928889243525147,2.100015437450609,0.5395007554593867,3.318277731590907 +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.9518631193074936,1.723342922261923,0.4650381137437021,3.438688124871285 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.957697904468612,2.7014962455330385,0.6196491338218766,3.2957466751153475 +CNC(=O)C=C(OP(=O)(OC)OC)C,1.9676167062629375,2.6954017736563625,0.33628866444200156,3.5989447480838734 +CC1OC(C)CN(C1)C1CCCCCCCCCCC1,1.9693212082420555,0.3159000388714622,0.3301023669466703,3.6085400495374405 +O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,1.9836088102978542,2.6230764755819704,-0.20551579777951834,4.172733418375227 +CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,1.986034596947604,1.8436697332452026,1.4017142783340844,2.570354915561124 +C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,1.9912842559479893,2.7420815496859414,1.0219409992331063,2.9606275126628723 +COP(=O)(OC=C(Cl)Cl)OC,1.994643441803903,1.997268865188937,0.6164225667829379,3.372864316824868 +CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.9989492675413298,1.3996588688637353,0.6991932221370796,3.29870531294558 +CCOP(=O)O,2.018220417446676,-0.5604685709801248,0.5794199080530213,3.4570209268403302 +CSc1ccc(cc1C)OP(=S)(OC)OC,2.0347658093289285,2.689282029336228,0.636005620093921,3.433525998563936 +ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,2.0367135716405516,0.7139468805215903,0.7212691395280884,3.352158003753015 +S=C1NCCCN1,2.045007442558579,1.34157008240595,-0.38861047448070263,4.478625359597861 +CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,2.0593992081202934,2.3796869305976593,0.3978717322590839,3.720926683981503 +CCNc1nc(NCC)nc(n1)Cl,2.066370856435185,1.5929887382061456,0.9377190763531658,3.195022636517204 +CCP(=S)(Sc1ccccc1)OCC,2.0696701548265257,1.9427021271839109,-0.1896921498916262,4.329032459544678 +CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.0835423440119483,2.8125920975774465,0.8487456083400464,3.31833907968385 +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.090708792100279,2.305860052357369,0.7114885323159588,3.4699290518845993 +NC(=S)NNC(=S)N,2.0927229717981355,-0.7996024258846957,1.2315177491319105,2.9539281944643605 +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,2.099931181685029,0.5918350597992886,0.4776566741456796,3.7222056892243787 +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,2.1104214946946045,2.640031784174095,1.2194042995257253,3.001438689863484 +COC(=O)/C=C(/OP(=O)(OC)OC)\C,2.1706429990081273,2.8064580114337825,0.7515566335420278,3.589729364474227 +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.175848863477481,1.730499539157225,0.6424264715022179,3.7092712554527436 +[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],2.2024175127325796,-0.5664846315071651,0.712601117597365,3.692233907867794 +CCSCCSP(=S)(OCC)OCC,2.2237191726788326,3.438385878959815,0.4086386031278837,4.038799742229782 +COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.2559310067116534,2.67993684040502,0.7739575857183423,3.7379044277049642 +COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.2843635575569547,2.3299703776416365,0.9823927776196133,3.5863343374942964 +COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,2.2912744469927437,0.8082696066371436,0.8218251313572165,3.7607237626282712 +CNC(=O)CSP(=S)(OC)OC,2.292374402171102,2.962374330085281,0.9805425264157877,3.604206277926416 +O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.2979144469533823,1.7871861885535514,0.1702985153565999,4.425530378550165 +ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.323240000964001,2.1973836067160732,0.5309620319914252,4.115517969936577 +CCOP(=O)(SC(CC)C)SC(CC)C,2.329754182496755,3.0598482394569304,0.3085033237235555,4.351005041269954 +CCOP(=S)(SCSC(C)(C)C)OCC,2.3385024087345863,3.5709705331517814,0.6896671639080529,3.9873376535611196 +CCCSP(=O)(SCCC)OCC,2.340843714820991,1.997013659143215,0.1349947515103338,4.546692678131648 +COP(=O)(NC(=O)C)SC,2.3566755146248775,1.2918419668114822,0.3222944031129247,4.39105662613683 +CCOP(=O)(N1CCSC1=O)SC(CC)C,2.367436594024526,2.8725388374884626,0.6708326616420126,4.064040526407039 +CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.425577162970518,2.535123128541814,0.8973627066079695,3.9537916193330664 +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,2.4481565576286592,2.7553159367231137,1.0863889949364922,3.8099241203208263 +CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,2.4566630839359154,1.4232556456725831,1.473467342662277,3.4398588252095537 +COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.4634791290072258,3.0223586898833017,0.8825977941108745,4.044360463903577 +CNC(=O)CCSCCSP(=O)(OC)OC,2.4730041219512553,2.7260038862407203,-0.06772671121539009,5.013734955117901 +CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.482276737410218,1.4477577716432979,1.0008929081475573,3.9636605666728784 +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.5259652128137464,1.9296681814287735,1.1990069861440185,3.852923439483474 +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.579218327092485,2.30671720992754,0.7361503288027347,4.4222863253822355 +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,2.685260074491447,2.804590566004922,1.1513305708212422,4.219189578161652 +CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.700927485656969,1.890691494753251,1.9742945262782574,3.4275604450356805 +COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.7038401594014996,2.574873529491226,1.1601045690617406,4.247575749741259 +CCS(=O)CCSP(=O)(OC)OC,2.8360479058176513,3.0490123894936456,2.6684839166352163,3.0036118950000863 ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,2.8471640349220664,4.7084979508104,, -COP(=O)(SCCS(=O)(=O)CC)OC,2.8705363911970183,2.9416499077893463,, -CCSCCSP(=O)(OC)OC,3.0743872950306823,2.8181849850005256,2.320113113268624,3.8286614767927407 -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.2142171916171858,3.740818519614037,1.7637697970633612,4.6646645861710105 -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.2651992621178247,3.0473780315254384,1.8761788816310667,4.654219642604582 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.343456998934879,3.5323677092073256,1.5146461592064224,5.172267838663336 -N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.3986221591142094,2.0938643699223247,1.9019235414923237,4.895320776736095 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.4390553445177963,1.739337981479663,2.2166443567776257,4.661466332257967 -ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.6046655328578643,3.083217020933727,1.8690014394105567,5.340329626305172 -ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.680363461217582,2.7357253846684157,2.375491864336952,4.985235058098212 -ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,4.204811338178404,2.8917394950235265,, +CCSCSP(=S)(OCC)OCC,2.8658655626832457,3.211485180279816,0.9242643752519266,4.807466750114565 +COP(=O)(SCCS(=O)(=O)CC)OC,2.930101302330523,2.9416499077893463,, +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,2.940959152552661,3.740818519614037,1.6977981876389694,4.184120117466353 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.9546579901681027,4.562186041152654,1.7847256374802036,4.124590342856002 +CCSCCSP(=O)(OC)OC,3.118416545958222,2.8181849850005256,2.5047917259525887,3.7320413659638554 +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.24331458800004,3.0473780315254384,1.8292953933397764,4.657333782660304 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.305286236443721,3.5323677092073256,1.9035874658547882,4.706985007032654 +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.3879238939283702,1.910554141726166,2.0200948239655707,4.75575296389117 +ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.4636363708455686,3.083217020933727,1.8815015838328202,5.045771157858317 +ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,4.02709141565726,2.7357253846684157,2.8416448738298734,5.212537957484647 diff --git a/data/training_log10-cv-1.id b/data/training_log10-cv-1.id index a0b7564..f036653 100644 --- a/data/training_log10-cv-1.id +++ b/data/training_log10-cv-1.id @@ -1 +1 @@ -58a1a2b5a8ae8b163efe06a2 +58a24132a8ae8b0055efa279 diff --git a/data/training_log10-cv-2.csv b/data/training_log10-cv-2.csv index 9ebc767..762d56d 100644 --- a/data/training_log10-cv-2.csv +++ b/data/training_log10-cv-2.csv @@ -1,611 +1,637 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high -CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.5301933173948155,-1.2234180569052944,-3.32249757543299,0.26211094064335905 -CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.4761720108282461,-1.2981322917796099,-3.192534059600561,0.24019003794406868 -OCC(C1OC(=O)C(=C1O)O)O,-1.1262983634398667,-1.0921270756293922,, -OCC(CCl)O,-0.9327526384152737,1.28425735093239,-2.1503864214383905,0.2848811446078433 -CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,-0.878131679479195,0.47171335503894035,, -CC1CCC(C(C1)O)C(C)C,-0.8512344014779509,-0.5791888919086445,-3.126840977030918,1.4243721740750164 -NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.7241172900528751,0.5145909236774223,, -ClCC[N+](C)(C)C.[Cl-],-0.6010496805990821,0.10193883123023993,-1.6081065019546974,0.4060071407565331 -CCCOC(=O)NCCCN(C)C.Cl,-0.5871009935968978,0.17556824925514547,-1.7972370931089305,0.6230351059151349 -OCCO,-0.39233005844539753,-1.1709068089307477,-3.4267175869510536,2.642057470060258 -CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.37526755707892173,0.00221620394895718,-2.4123122615072337,1.6617771473493903 -Nc1ccc(c(c1)N)O,-0.3134888834982845,0.6959836634792338,-1.6095006524863136,0.9825228854897445 -CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.29270764888444045,-0.3335681749239878,-2.2733368251861785,1.6879215274172976 -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,-0.28767808538785244,-0.1491266997426143,-1.9989345272934542,1.4235783565177493 -Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,-0.24669347216698412,-0.8280021578068849,-1.2625592948177657,0.7691723504837974 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.22662593307629936,0.08181233864107436,-1.7126753568681314,1.2594234907155326 -CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,-0.19924581494466753,1.5677685143097857,-1.6713215105436974,1.272829880654362 -CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,-0.197439844374656,-0.07509896249967626,-1.7206512948268147,1.3257716060775024 -CCCOC(=O)c1ccc(cc1)O,-0.19314484486918942,-0.9203372888854956,-2.1115102572812257,1.725220567542847 -COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,-0.17608009915252532,0.22228326139037405,-1.2551880946903176,0.9030278963852669 -OC(=O)c1ccc(cc1N)N(=O)=O,-0.17258971167183523,-0.8133274093241547,-1.8002175750284723,1.4550381516848017 -CC1OC(C)CN(C1)C1CCCCCCCCCCC1,-0.16484043416012967,0.3159000388714622,, -NC1=C(Cl)C(=O)c2c(C1=O)cccc2,-0.14963802278179184,1.8563607647254567,-1.8126851972377902,1.5134091516742063 -Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,-0.14461236101399966,-0.5235904048292048,-1.7688328079258593,1.4796080858978602 -COC(=O)c1ccc(cc1)C(=O)OC,-0.1412612999586455,0.19130299738850176,-1.8154528458376455,1.5329302459203544 -CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],-0.14067277370766784,0.7526160071097443,-1.4918368460590992,1.2104912986437635 -CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,-0.1204662182156277,-0.6072297750805989,-1.7895536663902571,1.5486212299590016 -COc1ccc(c(c1)OC)N,-0.10669091315431434,-0.2557065825826247,-1.5942152446505018,1.3808334183418731 -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,-0.096521536318402,0.49322784366936995,-1.6380776162031003,1.4450345435662963 -COC(=O)c1ccc(cc1)O,-0.08692973504823567,-0.9938284615355355,-1.799220746297882,1.6253612762014107 -COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,-0.08666380149284056,0.829269030662141,-1.3297160078144785,1.1563884048287976 -C[N]1(C)CCCCC1,-0.08116299925115666,-0.11839701195157529,-1.561883128506458,1.3995571300041447 -Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,-0.07821455677567463,0.26105304667829976,-1.3024731819029132,1.1460440683515638 -OCC(CO)O,-0.07812595985782822,-1.8735472827377653,-1.2131968143738128,1.0569448946581566 -OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.06919881521061486,-0.08253405287271362,-0.7873688733044981,0.6489712428832684 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,-0.05312675208104034,1.4860902121726176,-1.0612758648665925,0.9550223607045119 -COC(=O)c1ccccc1C(=O)OC,-0.05028377856826349,-1.0128372247051722,-1.7707617308147288,1.6701941736782018 -CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,-0.04156182136574938,-0.6264019650606861,-1.807252708572758,1.7241290658412594 -COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,-0.025588181090578463,0.12325116643447916,-1.7463326089022937,1.6951562467211367 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,-0.02209665655744858,0.5521445556544645,-1.0979631328673447,1.0537698197524477 -OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,-0.012833987505143162,-0.12313266431090161,, -COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.013455184139713361,1.8865580460346785,-1.5126446800733442,1.5395550483527711 -OC(=O)c1ccccc1N,0.015189162412679008,-1.3023309286843994,-1.576809425764362,1.6071877505897199 -CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.017220518801901674,-0.2291345059654671,-1.147364059314271,1.1818050969180744 -ClCC[N+](C)(C)C,0.024718420521768508,-0.025387799890407722,-1.6720045258661491,1.7214413669096862 -OCCNc1ccc(cc1OCCO)N(=O)=O,0.03010604341916645,0.024388995821753138,-1.6030581213636272,1.6632702082019601 -CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.03189326268982762,1.253093479525902,-1.389745623744229,1.4535321491238842 -O=C1OC(=O)c2c1cccc2,0.03200202377008332,-0.9031171295488665,-1.9946899245925864,2.058693972132753 -CCCOC(=O)NCCCN(C)C,0.04010901033364089,-0.557735717818272,-1.1056430067852308,1.1858610274525123 -CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.04377865892977889,-0.1774499209718248,-1.814470817386581,1.9020281352461386 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.044899940693735124,0.10815045306512698,-1.1829956454040673,1.2727955267915376 -N#CCNC(=O)c1cnccc1C(F)(F)F,0.045629336975181733,0.7157046517694734,-1.898455681784079,1.9897143557344423 -CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.04644017148793614,0.742513420926119,-1.350737943503799,1.4436182864796712 -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.05894153984505498,-0.17788264326532469,-1.6283401386705585,1.7462232183606685 -CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.06909490779473554,0.29065370490612896,-1.8448454840271096,1.9830352996165808 -CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.07737102561041659,1.050863812602303,-1.0879224218221217,1.2426644730429548 -CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],0.08469030607955574,-0.07532793416325864,-1.1964957649883603,1.365876377147472 -Clc1cc(N)c(c(n1)C(=O)O)Cl,0.0961050070470314,-0.6840010770259624,-1.846176072597708,2.038386086691771 -COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.09669156512592664,1.5156004979460933,-1.4813910001024095,1.6747741303542627 -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.10269197690468002,0.8244012204816238,-1.3254226624414978,1.530806616250858 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.1285413176930983,0.4613885686555222,-1.3546343546087758,1.6117169899949724 -Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.12877250032785303,1.4216129602890024,-1.312678823448745,1.570223824104451 -CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.13744871150378613,1.2405588028663024,-1.5232358914576887,1.798133314465261 -Oc1ccccc1,0.1410959984735432,-0.5629111450476486,-1.6873601894148211,1.9695521863619074 -CCOC(=O)c1ccccc1C(=O)OCC,0.14490824606868744,-1.300073495267144,-1.6506027725649604,1.9404192647023353 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.14787012538036765,-0.12749354475678243,-1.0250961904781446,1.3208364412388798 -CC(OC(=O)Nc1ccccc1)C,0.150090082129698,0.7909678031634652,-1.3915876598089705,1.6917678240683665 -OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.1573153192722559,1.6296719922204896,-0.9986985297226569,1.3133291682671686 -CCCOC(=O)c1cc(O)c(c(c1)O)O,0.1677392384238169,-0.6097651056927426,-2.145257984570195,2.4807364614178287 -COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.16815026966413973,0.3014732021092552,-1.3523548173419346,1.688655356670214 -CC=Cc1ccc(cc1)OC,0.17009501091064577,-0.3657125618924928,-1.2121188119879978,1.5523088338092894 -c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.17225195627165193,3.066963437904847,-1.4708967373028754,1.8154006498461794 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.17348991582396978,0.8640764377019816,-1.1240535065913442,1.4710333382392837 -NCCNc1cccc2c1cccc2,0.18779560149173374,0.37248052866231735,-1.494421636700131,1.8700128396835984 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.18866737357663674,-0.07114529045108281,-1.4839881173942602,1.8613228645475335 -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,0.18928523750815693,0.9925936484963287,, -COc1ccc(cc1)N,0.19097171201973412,-0.5853366276411315,-1.3698576722881723,1.7518010963276405 -COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.1923714825392152,0.7609258617641064,-1.1807670389289187,1.5655100040073489 -ClCC[N](C)(C)C,0.19842674195677876,-0.3507905474264569,-1.2213989442203312,1.6182524281338886 -CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.2052355237833549,1.6306542448653294,-1.527253334838348,1.9377243824050578 -[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.2252767896034292,0.8854890951511256,, -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.22570075201910683,-0.7065214948994436,-1.144170771460017,1.5955722754982307 -CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.22652645156576437,0.1213920435061682,-1.5100949400336714,1.9631478431652 -c1ccc(cc1)c1ccccc1OCC1CO1,0.22935102818733033,-0.3443333156812774,-1.1186377465818098,1.5773398029564705 -Nc1ccc(cc1)O,0.22971585714223952,-0.7983951029360405,-1.3437658598052078,1.8031975740896868 -O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.2320398815803303,-0.14983469671578495,-1.0699480020196699,1.5340277651803302 -Oc1ccccc1c1ccccc1,0.23738563717366723,-0.28207534976681126,-1.1702712617519824,1.6450425360993166 -OC(=O)C1C2CCC(C1C(=O)O)O2,0.23750047646820993,0.20919427624554426,-0.41550341495946497,0.8905043678958848 -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.23901099805195108,0.7562924133382095,-1.0830558538895003,1.5610778499934024 -NCC(c1ccc(cc1)O)O,0.24688493994113886,-0.21274676478407128,-0.9547596274299806,1.4485295073122582 -Oc1cccc2c1nccc2,0.25994547454418643,0.00650645523101598,-1.055535026140979,1.575425975229352 -Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.2696812583894263,-0.49516954484866715,-1.4537769465668233,1.993139463345676 -CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.2705012714875883,1.1520080543334354,-0.8492618199863375,1.3902643629615141 -CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.2796569240406198,0.8090077671685814,-1.000588114875475,1.5599019629567148 -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.2854412794872969,0.3475367308737387,-1.5032072840011526,2.0740898429757464 -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.30861687238367025,0.8102570997584302,-1.2243182672264046,1.841552011993745 -Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.3121117112134395,0.926061809364747,-1.1344826907619734,1.7587061131888524 -CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.32498845077161326,1.0968340181230818,-0.7977698726623292,1.4477467742055556 -CCCCOCC(OCC(O)C)C,0.3267861718437613,0.17218502835569832,-1.1577536684610301,1.8113260121485526 -Oc1ccc(nn1)O,0.3316606839304537,-0.6494127520818966,, -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,0.3316606839304537,-1.0215200641140327,, -OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.3316606839304537,0.7098095160296959,, -OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.33341122770900367,3.207356212694859,-1.696285808140526,2.363108263558533 -COC(=O)c1ccccc1O,0.3335771104847709,-0.3740330955456876,-1.4842997917613174,2.1514540127308592 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.3362732175926571,-0.4402319362267889,-0.9156330591819961,1.5881794943673102 -ClCC(=O)c1ccc(cc1)NC(=O)C,0.33819873055115424,-0.8730472649380243,-1.2154798391064134,1.891877300208722 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.34356639584413223,0.9664819031399827,-0.5805844356585741,1.2677172273468387 -C=Cc1ccccc1,0.3537357983160015,-0.43719545247852387,-1.3843393735591867,2.09181097019119 -COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.36209883245352004,0.5244304978725236,-0.9572477853655169,1.681445450272557 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.3661196577406727,-0.20016624636310748,-1.5540302227118568,2.286269538193202 -CC(Cc1ccccc1)N,0.36882312782069365,1.4320213492988039,-1.2170454916037157,1.954691747245103 -OC(=O)C(Cl)(Cl)C,0.3698070716701861,0.5808563566408473,, -CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.3783824866103223,0.6595162253742823,-1.0868307574795146,1.8435957307001591 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.37861748703267145,0.3286512527182731,-1.0614811477904664,1.8187161218558094 -Nc1ccc(c(c1)N(=O)=O)N,0.3797675925023666,0.24556756610630756,-1.331783884373921,2.091319069378654 -CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.38084721232716523,0.9654517529015312,-1.000438031855734,1.7621324565100642 -c1ccc(cc1)Nc1ccccc1,0.3821605355992938,0.7370982373458622,-1.3844796888357376,2.1488007600343253 -Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.3858114358229944,0.074095155651381,-1.1804632957871792,1.9520861674331682 -[O-][N+](=O)c1cnc(n1C)C,0.38692876000632703,0.9735075929471604,-0.6857604847477893,1.4596180047604435 -S=C1NCCN1,0.3916551396197101,2.611330536023378,, -O=C1CCCCCN1,0.4093675320022104,-0.04324435400848393,-1.9875242429824822,2.806259306986903 -COc1c(Cl)ccc(c1C(=O)O)Cl,0.4099304841761102,0.28377121583005716,-1.1380552678280471,1.9579162361802676 -CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.41030390872406974,-0.2818738568701229,-1.420119465016751,2.2407272824648903 -NC1CCCCC1,0.41382880081601425,0.2237441581268812,-1.654812851242063,2.4824704528740913 -COP(=O)(SC)N,0.42855597476560947,2.6724970059294546,, -C[N+]1(C)CCCCC1.[Cl-],0.42969955037334995,-0.45648377111502847,-0.7605746776805248,1.6199737784272248 -O=N(=O)c1cccc2c1cccc2,0.4375831173048642,0.020984577481043508,-1.2082015711965544,2.0833678058062826 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4386100261721528,1.2548939653344497,-0.7498291182164161,1.6270491705607217 -Oc1ccc(c(c1)C)C,0.4400868797656474,0.9408153823686288,-0.9635301644549421,1.843703923986237 -CCOc1ccc(cc1N)NC(=O)C,0.4427402522240815,-0.7854010249923875,-1.1642498667088164,2.049730371156979 -COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.4529804211131414,0.9853114881276623,-0.8243786464122507,1.7303394886385335 -Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.4614754991948949,0.6485515770908835,-1.0381869418405922,1.961137940230382 -Clc1ccc(c(n1)C(=O)O)Cl,0.46535801801117127,0.10720996964786836,-1.180922369664669,2.111638405687011 -CSC(=O)c1cccc2c1snn2,0.4670649436263449,0.33646868040700656,-1.086947086997477,2.021076974250167 -CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],0.48101720581183116,-0.2727695865517595,-0.06264915152167472,1.024683563145337 -ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.4850118327893897,0.6765828786495807,-1.0167469525075685,1.986770618086348 -COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.4864876858250696,0.26235420943811166,-1.0448063014646305,2.0177816731147695 -CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.48966096157078254,0.5209576284133699,-1.1778173840162174,2.1571393071577827 -CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.5062649086107115,0.6330356796840821,-0.9427999074958168,1.9553297247172399 -Oc1ccc(c(c1)C(C)(C)C)O,0.5260939172279206,-0.1315224289130697,-0.9999367014010299,2.052124535856871 -CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.5273827523660367,0.26229064755923226,-0.8260924102151986,1.880857914947272 -COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.531448308855145,0.8496734635012924,-0.6254108169083908,1.688307434618681 -Clc1cccc(n1)C(Cl)(Cl)Cl,0.5320662898922689,2.363431871892868,-0.43842423327313484,1.5025568130576725 -COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.5408377984615318,-0.40196888769519956,-0.887325948888678,1.9690015458117416 -Cc1cccc2c1n1cnnc1s2,0.5415655433453657,0.8238389774355175,-0.7708798790857865,1.8540109657765178 -N=C(NC(=N)N)NCCc1ccccc1,0.5465518046794244,0.4489771869661306,-0.7295008842699104,1.8226044936287593 -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.5559635201903527,0.13153778019143403,-0.25346200851755707,1.3653890488982623 -CCOC(=O)C1OC1(C)c1ccccc1,0.5636008189176501,0.0713276803117519,-0.8704031669323259,1.9976048047676263 -Cc1cccc(c1O)C,0.5806968753736428,1.3087946941073485,-0.7468256110761233,1.908219361823409 -OC(=O)Cc1cccc2c1cccc2,0.5876136664524196,-0.0812392609116973,-0.7388408053795272,1.9140681382843665 -Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.5876561879846458,1.0749534075166756,-0.9688413400969464,2.144153716066238 -COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.5903082382790861,-0.143545627238422,, -ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.6087619392286825,0.8511401782561373,-0.5218931697487794,1.7394170482061444 -Cc1nnc(c(=O)n1N)c1ccccc1,0.6154803720477852,0.7244210611496396,-0.7419129320539745,1.9728736761495447 -CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,0.6191065165068552,-0.9503599855766129,-0.9855691561025361,2.2237821891162466 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.6218918557785155,0.8215974362153047,-1.1760527753767045,2.4198364869337357 -O=C1CCCCC1,0.6236733056222854,-0.9671827907251261,-1.1237072142466413,2.371053825491212 -CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.6244827353503553,1.9724057881737742,-0.9708429716613247,2.2198084423620354 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6255800915964541,1.204123085861569,-0.9260168935723846,2.1771770767652927 -COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.6287838073644865,2.197760066703943,-0.7567333440902055,2.0143009588191783 -COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.6307956037013813,-0.39915433395821653,-0.7740675035636608,2.0356587109664233 -O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.6332499896051172,0.6898804626531899,-1.0628560458681484,2.329356025078383 -OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.6335072004817501,0.8694411001359859,-0.8880178059818316,2.155032206945332 -COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.6429010608738528,1.1443173332617613,-1.0873763673152756,2.3731784890629815 -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,0.6477026638090554,1.212185432936977,-0.3416651809762128,1.6370705085943236 -c1ccc(cc1)c1ccccc1,0.6517656170876932,-0.2098365950696554,-0.9446469787951989,2.2481782129705854 -CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6523804303197567,1.1405974821668619,-0.5414740224867411,1.8462348831262545 -ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.6537633704412034,0.40281883334761076,-0.6433072587883422,1.9508339996707489 -CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.6556084526810965,1.4183119750954112,-0.7055560210320398,2.016772926394233 -O=C1NS(=O)(=O)c2c1cccc2,0.6625987859554914,-1.293649779215835,-0.9468234608672415,2.272021032778224 -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.6635815442348825,1.2827069197448362,-0.9524166227383677,2.2795797112081324 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6646499407868708,0.6687866205177715,-0.4542501740906443,1.783550055664386 -CCCCc1c(=O)nc([nH]c1C)NCC,0.6673080496220054,0.9228138459141033,-0.3481431851882293,1.68275928443224 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.6694049516115622,0.8409745087750948,-0.9585285147094026,2.297338417932527 -O=N(=O)c1ccc(c(c1)N)C,0.6710382137756269,1.279187677997853,-0.9536015417564051,2.295677969307659 -Nc1ccc(cc1)Cl,0.6728386345670527,1.1682256940684133,-0.7518107533946279,2.0974880225287333 -CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6731377297339507,0.9296503667570981,-0.9805657400418117,2.326841199509713 -CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.6736954088417527,0.6289117435565361,-0.9223355797992218,2.269726397482727 -COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.6752360401616037,0.8115777853641719,-0.2393528811587038,1.589824961481911 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.6773511796572578,1.500120551043568,-1.0055645109772464,2.360266870291762 +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,-1.090612093921752,-0.1491266997426143,-2.7259581958728054,0.5447340080293015 +OCC(CCl)O,-0.98594948976571,1.28425735093239,-2.1301949317444686,0.1582959522130487 +OCC(CO)O,-0.9161670722533277,-1.8735472827377653,-2.0234834426799413,0.19114929817328563 +CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,-0.7580286776209878,0.47171335503894035,-1.3495761408331686,-0.16648121440880703 +NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.6584111295790915,0.5145909236774223,-1.834673887762718,0.5178516286045349 +CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.5747936078572655,-1.2234180569052944,-2.5611223972978943,1.4115351815833632 +ClCCP(=O)(O)O,-0.5399785753194555,0.01317015194810528,-1.0448683592765344,-0.03508879136237664 +CCCOC(=O)c1ccc(cc1)O,-0.5193224699246768,-0.9203372888854956,-2.561615291679976,1.5229703518306223 +CC1CCC(C(C1)O)C(C)C,-0.5130461821833435,-0.5791888919086445,-2.646391179144618,1.620298814777931 +OCCNc1ccc(cc1OCCO)N(=O)=O,-0.5091408721749914,0.024388995821753138,-2.3260805078093956,1.307798763459413 +CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,-0.32980992096542866,1.5677685143097857,-2.0850284791153015,1.425408637184444 +CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.30368581304505354,-1.2981322917796099,-2.080477623992081,1.4731059979019738 +ClCC[N+](C)(C)C.[Cl-],-0.2740883677158117,0.10193883123023993,-1.2752379596775045,0.7270612242458812 +OC(=O)c1ccc(cc1N)N(=O)=O,-0.26738640939941494,-0.8133274093241547,-1.8769906051201857,1.3422177863213558 +CCCOC(=O)NCCCN(C)C.Cl,-0.2462003280719909,0.17556824925514547,-1.7696108269133641,1.2772101707693824 +C[N]1(C)CCCCC1,-0.2437007627285271,-0.11839701195157529,-1.5296991127733413,1.0422975873162872 +CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,-0.2405499427512214,-0.9503599855766129,-1.8826084898432804,1.4015086043408376 +Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,-0.22903013872573622,0.26105304667829976,-1.6216810607804173,1.1636207833289447 +CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.2270744883838097,0.29065370490612896,-2.286350082152726,1.8322011053851066 +CCOC(=O)c1ccccc1C(=O)OCC,-0.18549190934495602,-1.300073495267144,-1.9091556701161196,1.5381718514262075 +OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.18106876177898285,-0.08253405287271362,-1.0447885912636323,0.6826510677056665 +CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.1796489920390966,-0.3335681749239878,-2.0634545630541155,1.704156578975922 +OCC(C1OC(=O)C(=C1O)O)O,-0.17372997954247482,-1.0921270756293922,-3.1794863812087786,2.8320264221238287 +CC1=NNC(=O)N(C1)/N=C/c1cccnc1,-0.14875428827297796,0.742513420926119,-1.3684342080994607,1.0709256315535047 +O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,-0.1338986430338923,-0.24373236455264888,, +CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.12591511378923942,0.00221620394895718,-2.2817212342836277,2.029891006705149 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,-0.12571294751048126,0.4613885686555222,-1.565617067341546,1.3141911723205835 +Oc1ccccc1c1ccccc1,-0.10432200086696122,-0.4941128329258674,-1.4212452762528385,1.212601274518916 +Oc1ccccc1,-0.05917483113476666,-0.5629111450476486,-1.7432409339158368,1.6248912716463035 +COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,-0.05345587602900348,0.829269030662141,-1.757172669504683,1.6502609174466762 +OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,-0.05171842220315512,3.207356212694859,-2.120563144191557,2.0171262997852466 +c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,-0.05125876420180803,3.066963437904847,-1.831785657243851,1.7292681288402347 +CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],-0.03966349212904822,-0.07532793416325864,-1.5794618340376418,1.5001348497795455 +CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.014463122641583549,-0.6097651056927426,-2.034307463255949,2.0053812179727815 +Nc1ccc(c(c1)N)O,-0.010203168745501647,0.6959836634792338,-1.374980606333821,1.3545742688428175 +CC=Cc1ccc(cc1)OC,-0.009576415796408617,-0.3657125618924928,-1.2399027415143662,1.2207499099215489 +CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,0.003136909671055243,-0.07509896249967626,-1.369884095356562,1.3761579146986724 +CCCOC(=O)NCCCN(C)C,0.004746486884104711,-0.557735717818272,-1.0689091446956025,1.078402118463812 +OCCO,0.01242975668570588,-1.1709068089307477,-2.8488570647715825,2.873716578142994 +Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.02186789886278223,-0.5235904048292048,-1.603855604629991,1.6475914023555556 +NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.04020437870772243,1.8563607647254567,-1.8186975187657002,1.899106276181145 +Nc1ccc(cc1)O,0.043772104233224064,-0.7983951029360405,-1.3454654291907202,1.4330096376571682 +Oc1cccc2c1nccc2,0.08066544776925845,0.00650645523101598,-1.2376251445283963,1.3989560400669134 +ClCC[N+](C)(C)C,0.08128725559824895,-0.025387799890407722,-1.1602158191889822,1.32279033038548 +CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.09195088706461124,-0.1774499209718248,-1.638322597992307,1.8222243721215297 +CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.10064073219247713,0.7526160071097443,-1.2994658689512895,1.5007473333362438 +CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.10940027542730477,1.2405588028663024,-1.3949538604498692,1.6137544113044786 +COC(=O)c1ccccc1C(=O)OC,0.11169077709488759,-1.0128372247051722,-1.4958677390873536,1.7192492932771288 +CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,0.11284833177813978,-0.6264019650606861,-1.75271873761759,1.9784154011738693 +CSC(=O)c1cccc2c1snn2,0.11601375484871222,0.33646868040700656,-2.1706203341391315,2.4026478438365557 +COc1ccc(c(c1)OC)N,0.1181787963492308,-0.2557065825826247,-1.3980335711079266,1.6343911638063884 +CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.11969832396077972,1.6306542448653294,-1.621814626821285,1.8612112747428442 +ClCC[N](C)(C)C,0.12157034242917658,-0.3507905474264569,-1.1307734192356782,1.3739141040940313 +COC(=O)c1ccc(cc1)C(=O)OC,0.12339124409272202,0.19130299738850176,-1.731671163572606,1.9784536517580502 +COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.13867758047247253,1.5156004979460933,-1.2971015801356132,1.574456741080558 +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.15431992712037285,0.6716023589026847,-1.3209470502359906,1.6295869044767362 +OC(=O)CNCP(=O)(O)O,0.15438269350276548,-0.745051357794347,, +COC(=O)c1ccccc1O,0.15527518018845318,-0.3740330955456876,-1.5157896638377908,1.826340024214697 +CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.15663574897597723,-0.2291345059654671,-1.1344126413284537,1.4476841392804083 +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.16744407801668745,0.08181233864107436,-1.3364735721122145,1.6713617281455895 +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.16884555049477665,0.49322784366936995,-1.527836204988226,1.865527305977779 +CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.17436629079078472,1.1520080543334354,-0.8436475772318061,1.1923801588133756 +[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.19054222947473048,0.8854890951511256,-1.961651982567068,2.342736441516529 +COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.19241859216309448,0.22228326139037405,-1.1803391382414279,1.565176322567617 +Clc1cc(N)c(c(n1)C(=O)O)Cl,0.19547152524172298,-0.6840010770259624,-1.1520390764244646,1.5429821269079105 +OC(=O)c1ccccc1N,0.1987597680335381,-1.3023309286843994,-1.301881829058798,1.699401365125874 +COC(=O)c1ccc(cc1)O,0.21455257559664112,-0.9938284615355355,-1.7249605478633996,2.154065699056682 +C[N+]1(C)CCCCC1.[Cl-],0.21616937200581357,-0.45648377111502847,-0.604242220504663,1.0365809645162902 +CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],0.21620329299919355,-0.2727695865517595,-0.6265083605826243,1.0589149465810115 +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.21808296928141063,-0.20016624636310748,-1.2879180797805287,1.72408401834335 +CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.2203191326221677,1.050863812602303,-0.9406559620487894,1.3812942272931248 +CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.22495363674392171,1.0968340181230818,-0.8925475741878595,1.342454847675703 +OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.22499597564908963,-0.12313266431090161,-1.6321563173552427,2.082148268653422 +COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.22896472478254068,0.5244304978725236,-1.4417834135658132,1.8997128631308944 +OC(=O)C1C2CCC(C1C(=O)O)O2,0.23300574530359053,0.20919427624554426,-0.6835641666401513,1.1495756572473323 +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.26175703192095195,0.8640764377019816,-0.8727823086446573,1.3962963724865611 +CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.2644266402604331,-0.2818738568701229,-2.084675102047075,2.613528382567941 +Oc1ccc(c(c1)C)C,0.27242762701049494,0.9408153823686288,-1.1025305749682,1.64738582898919 +Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.2744726553461313,-0.8280021578068849,-0.8935615029309297,1.4425068136231922 +COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.27988488447707416,1.8865580460346785,-1.233486580590312,1.79325634954446 +COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.28848069110040003,0.9853114881276623,-0.9903240623409542,1.5672854445417543 +O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.28926500536750943,2.4426251517586928,-1.6749313714419316,2.2534613821769502 +COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.28995405621877846,0.3014732021092552,-1.0926504909371126,1.6725586033746693 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.29970761896293263,0.10815045306512698,-0.9716516514749134,1.5710668894007787 +COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.3025520164519716,0.12325116643447916,-1.4651952963222126,2.070299329226156 +CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.3038742087464638,0.6595162253742823,-0.9104972240251883,1.518245641518116 +CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.3088805421308415,0.5209576284133699,-1.3060175811258006,1.9237786653874833 +COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.31558944566578007,0.7609258617641064,-1.2454387253805934,1.8766176167121533 +COc1c(Cl)ccc(c1C(=O)O)Cl,0.32169498143131214,0.28377121583005716,-1.3225779563949234,1.9659679192575477 +NCCNc1cccc2c1cccc2,0.3290969918478503,0.37248052866231735,-1.185662782289951,1.8438567659856517 +CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.33547793782112734,1.253093479525902,-1.091675983834024,1.7626318594762784 +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.33794345029824224,-0.04743064015554219,-1.1434415953913497,1.819328495987834 +C=Cc1ccccc1,0.3444458592415048,-0.43719545247852387,-1.7528148139169268,2.4417065323999365 +CCCCOCC(OCC(O)C)C,0.3473650370445536,0.17218502835569832,-1.4568980351101972,2.1516281091993044 +O=C1OC(=O)c2c1cccc2,0.36644754733630835,-0.9031171295488665,-1.7132341469892989,2.4461292416619154 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.3719245380802343,-0.07114529045108281,-0.9726267363888255,1.716475812549294 +[O-][N+](=O)c1cnc(n1C)C,0.3750203242661986,0.9735075929471604,-0.761348467302213,1.5113891158346102 +O=N(=O)c1cccc2c1cccc2,0.37634677106189884,0.020984577481043508,-0.9941234091013051,1.7468169512251028 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.37701307129568495,0.5521445556544645,-0.7798384195734269,1.5338645621647968 +COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.3833385444759185,-0.6343160172184156,-1.0936138569918574,1.8602909459436945 +c1ccc(cc1)c1ccccc1OCC1CO1,0.38507995472655016,-0.3443333156812774,-0.7379351679626991,1.5080950774157995 +Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.38629359512677836,0.074095155651381,-1.4090368688648398,2.1816240591183966 +N#CCNC(=O)c1cnccc1C(F)(F)F,0.3873161356817335,0.7157046517694734,-1.2143820051698109,1.9890142765332777 +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.38772912807336996,0.5949156754237579,-1.1184339745315763,1.8938922306783161 +Clc1cccc(n1)C(Cl)(Cl)Cl,0.38786587813447515,2.363431871892868,-0.7654851838294364,1.5412169400983866 +Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.39258279853159594,0.926061809364747,-0.8748949081138635,1.6600605051770554 +Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.3929181443084737,0.6485515770908835,-1.0623877768978294,1.8482240655147768 +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.3930647876780861,1.2698758559694194,-0.7000952979601336,1.486224873316306 +OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.39553767382259714,1.6296719922204896,-0.7389791857240473,1.5300545333692415 +CCCCSP(=O)(SCCCC)SCCCC,0.4010671272066263,2.4007284258395325,-0.8503365196226343,1.652470774035887 +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.4116674348586439,1.500120551043568,-1.191244052453162,2.0145789221704495 +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.41320678527912175,1.5826913481762692,-0.7995779893861961,1.6259915599444394 +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.41539260211824475,0.014905998457995392,-0.917108904440139,1.7478941086766286 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.43419718868067203,0.3286512527182731,-1.0626209480464195,1.9310153254077633 +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.43650961079294776,0.3305121940113845,-0.6546131089017571,1.5276323304876527 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.44013622733254804,1.4860902121726176,-0.7045245196980032,1.5847969743630992 +Cc1cccc2c1n1cnnc1s2,0.4409094637938258,0.8238389774355175,-0.897697471957243,1.7795163995448946 +CC(Cc1ccccc1)N,0.4484135361398196,1.4320213492988039,-1.1557527378891235,2.052579810168763 +CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.45150336310062744,0.1213920435061682,-1.3153988975340387,2.218405623735294 +CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.451851860418389,1.750413334955077,-1.333649383744461,2.237353104581239 +CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.4536999559330656,0.6289117435565361,-1.2083547704517636,2.115754682317895 +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,0.4616745419397577,0.9925936484963287,, +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.4628088216675182,0.6335399283045177,-1.4551010878029118,2.3807187311379483 +COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.46305121215231104,0.8115777853641719,-0.7966707220657564,1.7227731463703786 +O=N(=O)c1ccc(c(c1)N)C,0.46818479757992826,1.279187677997853,-1.0657683498054014,2.002137944965258 +O=C1NS(=O)(=O)c2c1cccc2,0.47572206291882696,-1.293649779215835,-1.0985846504346022,2.050028776272256 +ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.4823578716048226,1.4152669128460449,, +COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.48295550147775834,1.2508978152709322,-0.9122156338999142,1.878126636855431 +COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.4901295189854392,0.0940800532173745,-1.3249094307357616,2.3051684687066403 +Nc1ccc(cc1)Cl,0.49365544206186107,1.1682256940684133,-0.9339306099883629,1.921241494112085 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.49872082219643066,-0.12749354475678243,-0.7508563757770493,1.7482980201699108 +CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.5127539402394922,0.6897954111019945,-0.4581361474948553,1.4836440279738397 +CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.5206373110502452,1.1405974821668619,-0.9394862289855207,1.980760851086011 +CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.5281893780859166,0.23355225509997868,-1.1213267662463613,2.1777055224181945 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.5420390359220313,-0.7065214948994436,-0.7937936301527357,1.8778717019967983 +O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.5451003460058487,0.6898804626531899,-1.0285727389201909,2.1187734309318884 +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.556635409443516,0.10690988899790645,-1.0261310737158893,2.1394018926029212 +CCOc1ccc(cc1N)NC(=O)C,0.563092467330668,-0.7854010249923875,-0.814608061010558,1.940792995671894 +Oc1ccc(c(c1)C(C)(C)C)O,0.5734204434307447,-0.1315224289130697,-0.9454917250908729,2.0923326119523624 +NCC(c1ccc(cc1)O)O,0.5741878914004584,-0.21274676478407128,-0.585144851154093,1.7335206339550098 +Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.5770753181485,1.0749534075166756,-0.7795744102828426,1.9337250465798426 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.5775362004506946,-0.4402319362267889,-0.5113659033276409,1.6664383042290303 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.583538280543578,1.8417279953479162,-0.6077010178320899,1.774777578919246 +CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.585465261955105,1.138298355243177,-0.6340412023050382,1.804971726215248 +COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.588622634808309,-0.40196888769519956,-0.5209153667713944,1.6981606363880124 +CNC(=O)Oc1cccc2c1cccc2,0.5905372161322535,0.5255214895917043,-0.657040149378592,1.838114581643099 +COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.5977705460226751,0.8496734635012924,-0.6782626139013263,1.8738037059466763 +CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.5987932953420915,0.8090077671685814,-0.7852725968987072,1.98285918758289 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.6038601638938124,1.1902114152572187,-0.5757668700455982,1.783487197833223 +Cc1cccc(c1O)C,0.6040886931565104,1.3087946941073485,-0.7209275456476385,1.9291049319606592 +CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.6081558169380294,0.29099307039793554,-1.1177396310986978,2.3340512649747565 +COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.6090005293150496,0.9664819031399827,-0.412417812541235,1.630418871171334 +Cc1nnc(c(=O)n1N)c1ccccc1,0.6100243073216486,0.7244210611496396,-0.7046322416691856,1.9246808563124826 +Clc1cccc(c1)c1ccccc1,0.6164499765435368,1.6736026866528875,-0.8369715072759613,2.069871460363035 +CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,0.6176055834409021,-0.6072297750805989,-1.0020681027518936,2.237279269633698 +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.6224632445156426,0.9526861841846117,-1.2770941589355451,2.5220206479668303 +c1ccc(cc1)Nc1ccccc1,0.6248892990360778,0.7838147697594608,-1.2524259410256575,2.5022045390978134 +CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.6268862565814184,1.7930123052435918,-0.4300909481132411,1.6838634612760779 +COc1ccc(cc1)N,0.6327862662131346,-0.5853366276411315,-0.8662198812210619,2.131792413647331 +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6331540338468146,0.6934790190863317,-0.7280222491206191,1.9943303168142483 +NC(=N)NCCCCCCCCCCCCOC(=O)C,0.6345307939163126,0.9931062920520995,-1.2697933284595457,2.5388549162921707 +O=C1CCCCC1,0.6373384277287252,-0.9671827907251261,-1.7299037434769442,3.0045805989343943 +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.639814678076966,1.2578957329638771,-0.5595449092943492,1.8391742654482812 +CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.6440360548716055,1.0760827768868946,-0.6371710686155048,1.9252431783587158 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.6445730923596554,0.34459526699145665,-0.8434392279930135,2.1325854127123245 +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6555716798077643,0.6687866205177715,-0.5287721650380354,1.8399155246535641 +CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6573070860179439,0.9296503667570981,-0.7539510300575635,2.0685652020934513 +O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.6633496373573127,0.2978797847408851,0.19506854727172818,1.1316307274428972 +CCCCc1c(=O)nc([nH]c1C)NCC,0.6644240621133528,0.9228138459141033,-0.3552883516528682,1.6841364758795738 +COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.6652257779969937,0.26235420943811166,-0.8943455085092087,2.2247970645031963 +OC(=O)Cc1cccc2c1cccc2,0.6653694155117569,-0.0812392609116973,-0.736174412706611,2.0669132437301245 +CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.6789137035850952,1.3372138456888123,-1.0160876876745788,2.373915094844769 +ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.6795599607234696,0.40281883334761076,-0.6039560166879948,1.963075938134934 CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6796570730409465,0.8541512434094563,, -CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.6817118522569635,0.3050966001866355,-1.2036964370074168,2.567120141521344 -CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.6825076287172938,0.9018410165394664,-0.5278470264828901,1.8928622839174776 -Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.6836304433394853,0.4343882750979413,-0.39369543460410084,1.7609563212830714 -ClCC#CCOC(=O)Nc1cccc(c1)Cl,0.6936310868298967,-0.24142195171199538,-0.8029713194826271,2.1902334931424203 -CC(c1ccccc1)C,0.6957373301090057,-0.5123601234558565,-0.7195601656485033,2.111034825866515 -Clc1cccc(c1)c1ccccc1,0.6971209692760989,1.6736026866528875,-0.8184522358123083,2.212694174364506 -CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.7010356141303637,0.29099307039793554,-0.8466458294127945,2.248717057673522 -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.702796415792849,1.4717648285027363,-0.48345624299998535,1.8890490745856834 -O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.7054760117994838,1.1940711751182476,-0.8297648373008311,2.2407168608997985 -C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.7116567455121985,1.6960699357246314,, -CC(OC(=O)Nc1cccc(c1)Cl)C,0.7215861427836705,-0.36925297501043064,-0.8282512848455477,2.271423570412889 -COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.7220553226002145,1.044780686600013,-0.7572876723180445,2.2013983175184735 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.7259126960736403,1.5913361259361893,-0.493222351181693,1.9450477433289737 -[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.7298797506010636,-1.2528772925637603,0.3283564837334317,1.1314030174686955 -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.7345660216083018,1.5534473004973242,-0.908784365361918,2.3779164085785216 -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,0.7370229380383977,-0.004321373782642578,-0.3952429502508201,1.8692888263276155 -CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.737699048090307,0.5889412820108947,-0.585944553001984,2.061342649182598 -COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.742170576843845,1.3000842641666306,-0.8940505706925427,2.378391724380233 -c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.7428193280760756,1.7379002714577032,-0.8305159291810599,2.3161545853332113 -O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.7438932094343609,2.4426251517586928,-1.529443487874799,3.0172299067435207 +COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.68103854062017,1.7416261510318811,-0.15658369308783293,1.5186607743281728 +c1ccc(cc1)c1ccccc1,0.6810435429904582,-0.2098365950696554,-0.7936337880406288,2.1557208740215454 +CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.6817252110745555,0.7554012986711326,-0.518112709977739,1.88156313212685 +CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.6834360093679234,0.794903952421516,-0.5486297859347439,1.9155018046705905 +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.6836313905383896,0.9198156615350678,-0.7072779620401269,2.074540743116906 +O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.6853179438490005,0.7289022077868816,-1.0142528140218496,2.3848887017198503 +Cc1ccc(c2c1cccc2)C,0.6870787285422932,0.7623808700538108,-0.7952381663905284,2.169395623475115 +Nc1ccc(c(c1)N(=O)=O)N,0.6889443206168578,0.24556756610630756,-1.1309675239348103,2.5088561651685257 +O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.6944585654536723,1.1940711751182476,-0.7253973335228228,2.1143144644301675 +COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.6964920894030502,0.19703481698704578,-1.020650070583604,2.4136342493897045 +Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.7012530243042978,0.4343882750979413,-0.24902002510704802,1.6515260737156436 +CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.7035837857490204,1.2267915364902278,-0.584413453981004,1.9915810254790447 +CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.7073491521479336,0.26229064755923226,-0.42398944769765134,1.8386877519935185 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.7077930626046655,0.2448724686893053,-0.5691283899123308,1.9847145151216616 +Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.7144306402688996,-0.49516954484866715,-0.9890636300061255,2.417924910543925 +COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.7154236717615546,0.6502369560120504,-0.2808473949282434,1.7116947384513526 +COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.7220223352354377,1.1443173332617613,-1.1223772651181183,2.5664219355889935 +ClCC(=O)c1ccc(cc1)NC(=O)C,0.7287980637027666,-0.8730472649380243,-0.5088466280969076,1.9664427555024409 +CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.7379285039587976,0.9018410165394664,-0.38467974500253155,1.8605367529201269 +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.7390715458453146,1.1761497473981843,-0.5944760964397057,2.072619188130335 +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.7430003795016665,0.8929820522371902,-0.4496199429981361,1.935620702001469 +Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.7435857311157271,2.379457960150401,-0.7566932397881371,2.243864702019591 CC1OC(C)OC(C1)OC(=O)C,0.7445904883408149,0.1441236220474085,, -CCc1ccccc1,0.7447230679265744,-0.5112953603900519,-0.6633246617779134,2.152770797631062 -CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.7465904926993447,1.3372138456888123,-0.8829165884993897,2.376097573898079 -[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.754446352083492,1.3505969838253369,-0.12393402929353159,1.6328267334605155 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.7601601355237204,1.4662426584017179,-0.6501529578669927,2.1704732289144335 -N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.7635355625815105,0.2957207588154646,-0.647523337330067,2.1745944624930877 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.7651566028059816,1.5947226210669956,-0.7492702624697299,2.279583468081693 -Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.7654103276833712,1.031367642488918,-0.7611917245275175,2.2920123798942598 -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,0.7656708081436415,1.846185135655471,-0.7119273985006581,2.2432690147879413 -CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.771141961194519,1.0760827768868946,-0.5440395807788944,2.0863235031679324 -C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.7725950840494112,1.0914292030286552,-0.23354163454285237,1.778731802641675 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7753045077547198,1.4432475594325607,-0.6473364953000138,2.197945510809453 -CCP(=S)(Sc1ccccc1)OCC,0.7766309694375308,1.9427021271839109,-1.551184440393006,3.104446379268068 -OC(=O)CCl,0.776984080238637,0.4982973080098996,0.1709790736869221,1.3829890867903518 -CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.7771225786036903,0.23355225509997868,-0.6650705708199222,2.219315728027303 -Cc1ccc(c2c1cccc2)C,0.7843290824252105,0.7623808700538108,-0.6669225974321207,2.2355807622825417 -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.7849127870970963,1.1761497473981843,-0.6068992647975514,2.176724838991744 -COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.7905876106455694,0.6502369560120504,-0.37622463664763073,1.9573998579387695 -CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.7945130467716931,0.18420980481719604,-1.3487013856266974,2.9377274791700834 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.7946842186345462,1.1902114152572187,-0.3179496727944653,1.9073181100635577 -CCSC(=O)N1CCCCCC1,0.7997939676811162,1.5367491723403042,-0.8038190553732131,2.4034069907354456 -CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.8026713718365952,0.6897954111019945,-0.4478935229479708,2.053236266621161 -Nc1cnn(c(=O)c1Cl)c1ccccc1,0.8035484205052816,0.6070879284481314,-1.176989976552293,2.7840868175628564 -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.8049472914685385,0.6335399283045177,-1.0441651382693498,2.6540597212064267 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.745112691261719,1.4432475594325607,-0.6433849076516762,2.133610290175114 +COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.7455246296420901,1.2066217621691122,-0.786406321262562,2.277455580546742 +Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.7461869690989257,0.6216929651431873,-0.3578348408621975,1.8502087790600488 +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,0.7494138791642503,-0.004321373782642578,-0.555975894124599,2.0548036524530997 +CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.7599382917019445,1.558351987474352,-0.5094328969284826,2.0293094803323717 +ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.7616721992363866,0.8511401782561373,-0.19069912025119773,1.714043518723971 +CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.7618269565843955,0.0840200858597756,-0.8874431135558855,2.4110970267246765 +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.7676415893605716,0.8409745087750948,-0.5325178917188117,2.067801070439955 +CCOC(=O)C1OC1(C)c1ccccc1,0.7704304912592003,0.0713276803117519,-0.6770194126831935,2.217880395201594 +Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.7758242919520137,1.062701827638619,-0.6425068702649939,2.1941554541690214 +CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.7789225016572453,2.0436874691588054,, +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.7833304188159748,0.8244012204816238,-0.8223193483070074,2.388980185938957 +OCCn1c(C)ncc1[N+](=O)[O-],0.78604540044183,0.05729763111133231,0.020502461946465322,1.5515883389371947 +COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.7882644893741818,-0.143545627238422,-0.5368144201429791,2.1133433988913426 +Oc1ccc(cc1Cl)C(C)(C)C,0.7914122665028565,-0.06807448990764815,-0.7072798734144956,2.2901044064202085 +CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.7970320825272985,1.1883104891669372,-0.597028260845855,2.191092425900452 +O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.8008319063398669,-0.14983469671578495,-0.5278189266730032,2.129482739352737 +CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.8032437075151367,1.1560388165278184,-0.31381987600538463,1.920307291035658 CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.8053491686345036,0.7564658981679381,, -O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.8064217401705054,0.2978797847408851,, -OC(=O)COc1ccc(cc1C)Cl,0.8065368633453405,1.3619681642499644,-0.6361076693597247,2.249181396050406 -CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.8118942335925319,2.839351425563838,-1.003644083370093,2.627432550555157 -CC(NC(=S)[S])CNC(=S)S[Zn],0.8125270089795212,1.7630850363724944,-0.08730763906796402,1.7123616570270066 -Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.8152388042913314,0.7461620686189487,-0.4212287398507881,2.0517063484334512 -Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,0.8245055398620906,-0.18500355649180514,, -Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.8254145727899391,0.6216929651431873,-0.3679200700154477,2.018749215595326 -CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.8272276407892735,1.1560388165278184,-0.024746991274340324,1.6792022728528873 -COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.8314317072139981,1.7416261510318811,-0.327079264332085,1.9899426787600811 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.8362343269363897,1.8417279953479162,-0.29989671255639405,1.9723653664291734 -c1scc(n1)c1nc2c([nH]1)cccc2,0.8369690404378314,1.4146553780626454,-1.0343788702548702,2.708316951130533 -CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.8379047846671872,0.794903952421516,-0.6154970729651148,2.291306642299489 -COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.842051260010375,0.0940800532173745,-0.3624750357536225,2.0465775557743724 -CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.8490775708256842,1.6420651529995463,-0.22216289449026638,1.920318036141635 -COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.8513550609842102,0.9231048061339493,-0.6367511562827937,2.339461278251214 -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.8520297370065343,0.6934790190863317,-0.3767550149662461,2.0808144889793145 -N#Cc1c(Cl)cccc1Cl,0.8563830989881356,1.7840159290380728,-0.7329415844340739,2.445707782410345 -NC(=O)c1c(Cl)cccc1Cl,0.8590813673071296,1.0332999123599014,-0.6211585060861065,2.3393212407003654 -C1CCN2C(C1)C1CCCCN1CC2,0.8599213386361952,2.528856738159874,-0.43502108394066474,2.154863761213055 -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.862667631948755,0.8929820522371902,-0.1444138696643591,1.869749133561869 -COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.86820293887402,1.2508978152709322,-0.2530036471801087,1.9894095249281487 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.868674912528931,1.4266525603430633,-0.7901654460383567,2.5275152710962185 +OC(=O)CCl,0.80660612486716,0.4982973080098996,, +C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8091968497396053,1.0914292030286552,-0.24776837027852794,1.8661620697577384 +CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.8112721018935934,1.6420651529995463,-0.18809857807973152,1.8106427818669184 +[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.8137221734774062,1.5566118285721733,-0.7580770474455235,2.3855213944003357 +NC(=N)NCCCCCCCCNC(=N)N,0.8198513484335845,1.0914077611524307,-0.6356113286980183,2.275314025565187 +COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.8217826135836397,1.044780686600013,-0.8027764322018103,2.4463416593690894 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.8255412373512392,1.204123085861569,-0.701996768399916,2.3530792431023944 +Clc1ccc(c(n1)C(=O)O)Cl,0.8340523844538067,0.10720996964786836,-0.8260166439267053,2.4941214128343185 +COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.8344113750933225,-0.39915433395821653,-0.5540050723130784,2.2228278224997235 +CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.8344680059920807,0.8328895214033427,-0.4199994884048973,2.088935500389059 +CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.8372687267513786,1.9724057881737742,-0.6083066638039915,2.2828441173067486 +ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.8403971529654248,0.6765828786495807,-0.48055032844709467,2.1613446343779446 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.8431763929572206,1.1745924772260374,-0.3485291176184423,2.0348819035328836 +[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.8460461752869457,1.2044119266519366,-0.49901836904802477,2.191110719621916 +OC(=O)COc1ccc(cc1C)Cl,0.8485470417384171,1.3619681642499644,-0.6775712212413225,2.3746653047181567 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.8491732196973596,0.6990959232648295,-0.5328015299115314,2.2311479693062504 +COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,0.8553487300584931,-0.3621619134969115,-0.4516102402103964,2.1623077003273825 +CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.8579390307131288,1.2338475101405761,-0.5887307036837467,2.3046087651100042 +CCCN(C(=O)SCc1ccccc1)CCC,0.8595898668291537,2.03861687869583,-0.483649872739643,2.2028296063979504 +COCCN(c1c(C)cccc1C)C(=O)CCl,0.8641027494570691,0.21190236661970266,-0.19477936233631554,1.9229848612504536 +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.8659184424637205,1.130222820427892,-0.17740373860119574,1.9092406235286368 +COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.8666292768375712,1.3000842641666306,-0.7020685295594253,2.4353270832345677 +COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.8687247349944426,1.0477404634091794,-0.40371693256340835,2.1411664025522934 CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,, -CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.8708211827836992,1.138298355243177,-0.42114897957248,2.1627913451398784 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.8712132239735395,1.0375833065542488,-0.7378421987387964,2.480268646685875 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.8759886105724335,0.19703481698704578,-0.6114043853370077,2.363381606481875 -Clc1ccccc1,0.8772753190889977,-0.027797943350299427,-0.6339054204956669,2.388456058673662 -Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.8825307965181053,2.379457960150401,-0.6341167931515495,2.39917838618776 -CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.8835677959152383,1.8330669051288462,-0.46295713596410215,2.230092727794579 -CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.883820078399201,1.4258760926640153,-0.3156326660940185,2.0832728228924204 -CCOC(=O)C=C,0.8868660151871981,-0.39394353931557446,-0.8522151940059026,2.625947224380299 -CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.8885928157523912,0.596057844345424,-0.3329673346607265,2.1101529661655087 -O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.8913052637194875,1.6278800180616648,-0.6295368105958002,2.4121473380347753 -CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,0.8930925231874204,-0.2269863455252203,-0.6827706697698271,2.468955716144668 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.8945002651449778,1.0360328271872385,-0.4731359516252591,2.2621364819152148 -CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.9025846368017237,1.1883104891669372,-0.41222999204998,2.2173992656534276 -N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.9052724940010712,0.40346887816639565,-0.23858057802669452,2.049125566028837 -CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.9070277310557872,1.2961242226802938,0.2643205359243257,1.5497349261872486 -NC(=N)NCCCCCCCCNC(=N)N,0.9107042693838066,1.0914077611524307,-0.41853727666928586,2.239945815436899 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.9142526832904767,1.16083631708535,-0.5959492804236057,2.424454647004559 -Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.9159539399970237,1.4927514860812132,-0.21597163404397957,2.047879514038027 -CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.9165201680579086,1.2580215857840296,-0.3714476094931759,2.204487945608993 -COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.9166160511119802,0.7455486046549836,-0.3875381413265607,2.220770243550521 -Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.9173606964614949,1.425436324184721,-1.3579778812160719,3.192699274139062 -Nc1nc(NC2CC2)nc(n1)N,0.9181008157775195,0.535979488431033,0.10580144951911552,1.7304001820359234 -[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.9196533506499567,1.5566118285721733,-0.5407576638623173,2.3800643651622306 -CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.9232532716495898,2.4456562348692845,-0.5956844790804416,2.442191022379621 -CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.9244078967592468,1.1227611514363303,-0.5427632172570735,2.3915790107755672 -Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.9265719579237157,2.992124256232415,-0.684525718483268,2.5376696343306993 +CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.8723399917804432,0.29576366269121235,0.55286618090417,1.1918138026567164 +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.8729795311875349,0.3475367308737387,-0.8026119119382039,2.548570974313274 +Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.8743053090389162,0.7461620686189487,-0.628708159451771,2.3773187775296036 +Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.8782045324166594,1.4216129602890024,-0.5043829660872492,2.260792030920568 +CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.8792847542956421,2.4456562348692845,-0.4907454912746736,2.249314999865958 +CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.8794240171176766,0.3050966001866355,-0.6000086426351838,2.358856676870537 +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,0.8810241198121059,-0.2923668466362255,-0.4390340100187603,2.201082249642972 +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.8829374163722278,1.0440453166077193,-0.5067561659013166,2.2726309986457722 +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.8837101051981088,0.1399076639183564,-0.5631600236276492,2.330580234023867 +CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.8851541627754933,0.18420980481719604,-1.3910646646638332,3.1613729902148195 +COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.8852456959420365,0.7455486046549836,-0.1569067600409566,1.9273981519250296 +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,0.8867706786880661,1.212185432936977,-0.03927735548921696,1.8128187128653492 +CC(OC(=O)Nc1ccccc1)C,0.888265214729483,0.7909678031634652,-0.5616209585317752,2.338151387990741 +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8915209049085494,0.8800878398672254,-0.12065125620903039,1.903693066026129 +CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.8923249848094602,1.1227611514363303,-0.4374723676559379,2.2221223372748584 +[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.8942877302183351,1.3505969838253369,-0.06604161935111819,1.8546170797877883 +CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.8974362147949418,1.2961242226802938,0.13235199080183513,1.6625204387880486 +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.8988654567771244,1.1310207139253916,-0.4987791568386615,2.29651007039291 +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.9006849126030002,2.0980543258392204,-0.5824412605947523,2.383811085800753 +O=C1CCCCCN1,0.9040958087878448,-0.04324435400848393,-1.2253669318337168,3.033558549409406 +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9081577185407644,0.8951787961648487,-0.4723014323648643,2.2886168694463933 +COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.9096190127566265,2.197760066703943,-0.5503116591004406,2.3695496846136934 +O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.9135301171894492,0.12242134816022694,0.031843840140372226,1.7952163942385262 +CN1CCC(CC1)C1CCN(CC1)C,0.9162087927309847,1.8027121763991545,-1.2399003705618603,3.0723179560238294 +Clc1ccccc1,0.9215090348996414,-0.027797943350299427,-0.5673098604212431,2.410327930220526 +COc1cc(Cl)c(cc1Cl)OC,0.9219128574024719,0.21917163032699746,-0.5978973992738527,2.4417231140787963 +CC(NC(=S)[S])CNC(=S)S[Zn],0.9227736700290089,1.7630850363724944,-0.10975943273669653,1.9553067727947142 +CC1=CC(=O)CC(C1)(C)C,0.926246580209346,-0.1123368357453173,-0.16473579909062286,2.017228959509315 +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.9263354448217764,2.0552459785864565,-0.39928273872200815,2.251953628365561 +CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.9272871024148625,0.5889412820108947,0.06913858464235922,1.7854356201873656 [O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.9316205080515674,0.2746274885785479,, -CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.9356155086973441,1.558351987474352,-0.2830162634033959,2.154247280798084 -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.9449455183850366,1.112916569666931,-0.46890540185782026,2.3587964386278935 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.9454653920803066,1.3989182722159768,-0.14494422133891993,2.035875005499533 -COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.9461939068101793,0.4417235394286475,-0.4969236636622806,2.3893114772826394 -CC1=CC(=O)CC(C1)(C)C,0.9463224987030533,-0.1123368357453173,-0.30025087751511703,2.1928958749212235 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.946351995874964,1.1806206011079126,-0.4839200104903001,2.376624002240228 +CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.9321327792671671,0.9654517529015312,-0.5308755650783551,2.395141123612689 +CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.9336993207980857,0.6330356796840821,-0.5018728831869685,2.36927152478314 +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.9373614155866106,1.5534473004973242,-0.6140893422719358,2.488812173445157 +Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.9424387435123821,2.080976620995296,-0.43778827506677664,2.3226657620915407 +CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.9425704475738858,0.9910514773227314,-0.37653009447291297,2.2616709896206846 CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.9491960557679333,1.4915914964033394,, -OC(=O)C(Oc1ccc(cc1C)Cl)C,0.9548020253932296,1.5913530743442346,-0.4995961742960463,2.4092002250825053 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.9550072883103986,0.3629004385826259,-0.3610951683003676,2.271109744921165 -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9553829451394673,0.8951787961648487,-0.3725131771075765,2.283279067386511 -COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.9580473727452774,1.0477404634091794,-0.2371125286628728,2.1532072741534276 -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9587542732783745,0.8800878398672254,-0.06553007557018287,1.9830386221269318 -Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.9594595435522949,0.8145428425980741,-0.5418839288064584,2.4608030159110483 -CSc1nnc(c(=O)n1N)C(C)(C)C,0.9643301653483193,1.1726371897097654,, -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.9643301653483193,0.5124727267156218,, -CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.9643301653483193,0.8708047366662293,, -CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.9643301653483193,2.0436874691588054,, -CN(NC(=O)CCC(=O)O)C,0.9643301653483193,-0.48205851709131187,, -CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.9643301653483193,0.9574638632778565,, -OC(=O)C=CC(=O)O,0.9643301653483193,-0.9690989294838307,, -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,0.9643301653483193,1.539447927138442,, -ClCCP(=O)(O)O,0.9643301653483193,0.01317015194810528,, -ClC(=C)Cl,0.9643301653483193,0.8404027320125915,, -O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.9643301653483193,0.7029620906206402,, -CC1OC(C)OC(OC(O1)C)C,0.9643301653483193,0.6025814576486522,, -ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.9643301653483193,1.4152669128460449,, -S=C1NCCCN1,0.9643301653483193,1.34157008240595,, -CC(=C)C(=O)O,0.9643301653483193,-0.4594980326196918,, -Oc1noc(c1)C,0.9643301653483193,0.0003866941933463142,, -ClC=C,0.9643301653483193,1.6819157859967353,, -CNC(=N[N](=O)[O])NCC1COCC1,0.9643301653483193,-0.6902669794624975,, -O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,0.9643301653483193,-0.24373236455264888,, -CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.9645823438547642,0.0840200858597756,-0.5751755425913853,2.5043402303009135 -CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.9678608519883208,1.8152234217491505,0.0697445293427611,1.8659771746338807 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.9707533178865465,1.9272355789492495,-0.18622444552140538,2.1277310812944985 -CNC(=O)Oc1cccc2c1cccc2,0.9737200178561467,0.5255214895917043,-0.47746474536643824,2.4249047810787316 -CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.9755402422800902,1.5762300113736614,-0.508801146055679,2.4598816306158593 -CCNc1nc(NC(C)C)nc(n1)Cl,0.9764921224115648,1.1473611962004826,-0.1192328334049162,2.0722170782280456 -COc1cc(Cl)c(cc1Cl)OC,0.9768217542580622,0.21917163032699746,-0.6328005501646645,2.586444058680789 -OCCn1c(C)ncc1[N+](=O)[O-],0.9841557703470705,0.05729763111133231,0.372290925007437,1.596020615686704 -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.9854237983950347,1.5893745854018753,-0.43443147623363054,2.4052790730237 -CCCCSP(=O)(SCCCC)SCCCC,0.9861503632354888,2.4007284258395325,0.04679940724456222,1.9255013192264152 -O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.9940286887240959,0.7289022077868816,-0.5575051438906888,2.545562521338881 -Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.994161711123575,2.080976620995296,-0.3401996965725951,2.328523118819745 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.0037066322754291,1.2174242750644266,-0.11416714493353286,2.121580409484391 -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,1.0038891435045045,0.2760684247270624,-0.38640671853326847,2.3941850055422775 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.006690891548725,0.34459526699145665,-0.5456176294126149,2.558999412510065 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.0073461362985499,1.1715755542485882,-0.537922480952423,2.5526147535495225 -[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],1.0148786575678215,1.2044119266519366,-0.37138014051983537,2.401137455655478 -C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,1.015058684807301,1.4329265583997897,-0.07982058439319228,2.1099379540077945 -COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.0203618325455857,3.2319615946008633,-0.31220990584449426,2.3529335709356656 -CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.0220417744222419,0.9910514773227314,-0.28389640291287965,2.3279799517573636 -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.0237217611305267,1.1649961134920308,-0.2788848537262745,2.3263283759873277 -OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.0266954654153844,1.4073569873961393,-0.4836977653097323,2.537088696140501 -CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.03083123750428,1.7295132231018862,0.037743912461985385,2.0239185625465748 -CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,1.0323481681822866,0.4039750104769187,-0.15130211046421893,2.215998446828792 -CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.0383346766952521,1.4910530201781254,-0.3887355554649883,2.4654049088554926 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0398267040093514,1.0730045445647032,-0.5017038694717415,2.5813572774904445 -CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.044973101104711,1.8628991954208771,-0.4812955842740858,2.5712417864835078 -COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.0491089300768053,1.0796261914480385,-0.41779551670699977,2.5160133768606103 -Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.0518951098256495,1.820333331309502,-0.35142418486961025,2.455214404520909 -COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,1.0561088692904357,-0.6343160172184156,-0.3938210485554894,2.5060387871363607 -CN(C(=O)Nc1ccc(cc1)Cl)C,1.05994474250229,0.2011767757795997,-0.3356114563694068,2.455500941373987 -NC(=N)NCCCCCCCCCCCCOC(=O)C,1.0645040805664874,0.9931062920520995,-0.8117986821150067,2.9408068432479815 -CN1CCC(CC1)C1CCN(CC1)C,1.0687404938076293,1.8027121763991545,-0.3957216886121715,2.53320267622743 -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.0690129578990002,1.0248666645919495,-0.3266944580493689,2.4647203738473693 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,1.0690741565633948,0.6990959232648295,-0.21077785739322663,2.3489261705200164 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0716038961479835,1.07620159602088,-0.4287283679044098,2.5719361602003765 -C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.0721778695253632,0.780075086811172,-0.5250567664741701,2.6694125055248965 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.0853500056000285,0.5864152712755908,0.6095417791824522,1.5611582320176047 -CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,1.0877299482483902,0.29576366269121235,0.5171781346762196,1.6582817618205608 -CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.0884355461548083,2.170818490231342,-0.1651614444704872,2.3420325367801036 -COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,1.0897882930448421,-0.3621619134969115,-0.2784522735911892,2.4580288596808737 -Clc1ccc(cc1)Cl,1.0900374147848464,-0.3098004456017336,-0.37001775826394856,2.5500925878336416 -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.091247613829538,0.22438227140350767,-0.24549271158272123,2.427987939241797 -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,1.0936014789230102,1.1194783296682078,-0.4724115731701406,2.659614531016161 -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.0982106052850755,0.48674243602099465,0.037104916399260945,2.15931629417089 -CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,1.1036812998191086,0.8328895214033427,-0.04298567454284652,2.2503482741810634 -N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.1038676875987736,2.0047071116780755,-0.18354394559988507,2.391279320797432 -COCCN(c1c(C)cccc1C)C(=O)CCl,1.107741215081863,0.21190236661970266,-0.04968248490180982,2.2651649150655357 -CNC(=S)S,1.1094726589140953,1.3967148564744987,-0.25033569378190945,2.4692810116101 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1094802216593975,0.926061809364747,-0.24012973767160606,2.459090180990401 -CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.1100177185061428,1.3858391057784551,0.39600206457237697,1.8240333724399087 -CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,1.1117942538126293,0.6026162443427237,0.7400133208129278,1.4835751868123308 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.1140222429598916,2.0552459785864565,-0.00841026730810257,2.2364547532278856 -Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.1144934434318794,1.1201303088977508,-0.4143093682396064,2.6432962551033654 -CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.1164780883406402,0.816844084565987,-0.38519361396024454,2.618149790641525 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.1185710110664622,0.1399076639183564,-0.4011098910399593,2.6382519131728834 -O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.1200936012033917,1.5695540488911521,0.27344457742740547,1.966742624979378 -[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.1265269227192245,1.0114633380715627,-0.5330459158757992,2.786099761314248 -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.12659726272982,0.6579046622102105,0.12562711012535854,2.1275674153342816 -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.1289918965763746,1.147770930510307,-0.328024944182151,2.5860087373349003 +O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.9502125978366898,1.6278800180616648,-0.4830946783299561,2.3835198740033356 +CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.9521327519548222,0.4039750104769187,-0.19289588083415388,2.0971613847437984 +Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.9532027382498218,2.992124256232415,-0.7271148339474884,2.633520310447132 +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.9545414015467714,1.0375833065542488,-0.6123596615236576,2.5214424646172002 +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.9633597328448864,1.5468761176844468,-0.48611890245363454,2.412838368143407 +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.9677885843130554,1.8226655444942998,-0.4031564423771006,2.338733611003211 +CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.9688796083168433,0.6026162443427237,0.5811353880918825,1.356623828541804 +CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.9691834073057479,0.5949126228338617,-0.241296977232361,2.179663791843857 +N=C(NC(=N)N)NCCc1ccccc1,0.9718159387946785,0.4489771869661306,-0.14889326592233632,2.0925251435116934 +[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.9843672337343248,-1.2528772925637603,-0.7135672120180041,2.6823016794866534 +CCc1ccccc1,0.9963369228471487,-0.5112953603900519,-0.21836569973929765,2.211039545433595 +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9973336075995437,0.36853593732630685,-0.35753139075242324,2.3521986059515108 +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,1.001236682695225,1.846185135655471,-0.43838030777230697,2.4408536731627573 +CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,1.0017410872844048,1.4258760926640153,-0.08549205786418157,2.0889742324329914 +Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.0019944634132785,-0.18500355649180514,, +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.0047447528116145,0.1903762584868273,-0.3496120629217534,2.3591015685449825 +C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,1.0050098338759201,1.4329265583997897,-0.3887886279438306,2.398808295695671 +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,1.0067718908464687,0.27691392283721084,0.07714845883900356,1.936395322853934 +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,1.0133407826026177,1.1194783296682078,-0.4661182687010985,2.492799833906334 +Nc1cnn(c(=O)c1Cl)c1ccccc1,1.017471761145426,0.6070879284481314,-0.82644661646774,2.8613901387585923 +NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.0221468149441875,1.2721660588211523,0.10277100698977171,1.9415226228986033 +N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.022489677031737,2.0047071116780755,-0.7732264906160318,2.8182058446795057 +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.0229138818905132,1.345446042594121,-0.13874237588018112,2.184570139661208 +CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,1.0242695099517143,1.8330669051288462,-0.3208891678054293,2.369428187708858 +O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.0265573254375315,0.4254131908061819,-0.2820201552803787,2.335134806155442 +N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.030464172605637,1.8215698600522623,-0.26445705525037266,2.3253854004616468 +Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,1.0308707060116369,0.5180846348916255,-0.06477817295132637,2.1265195849746004 +CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.0323667304481652,1.5762300113736614,-0.33988343939169674,2.404616900288027 +OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,1.0323677937959128,0.7098095160296959,, +CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,1.0323677937959128,0.9574638632778565,, +C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.0323677937959128,1.2941362877160807,, +OC(=O)C=CC(=O)O,1.0323677937959128,-0.9690989294838307,, +O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,1.0323677937959128,0.7029620906206402,, +CNC(=N[N](=O)[O])NCC1COCC1,1.0323677937959128,-0.6902669794624975,, +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,1.0323677937959128,-1.0215200641140327,, +CC(=C)C(=O)O,1.0323677937959128,-0.4594980326196918,, +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,1.0323677937959128,1.539447927138442,, +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,1.0323677937959128,0.5124727267156218,, +Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,1.0323677937959128,1.2027809477033562,, +CCNC(=O)NC(=O)/C(=N\OC)/C#N,1.0323677937959128,0.8708047366662293,, +ClC=C,1.0323677937959128,1.6819157859967353,, +CN(NC(=O)CCC(=O)O)C,1.0323677937959128,-0.48205851709131187,, +Oc1ccc(nn1)O,1.0323677937959128,-0.6494127520818966,, +O=Cc1ccco1,1.0323677937959128,0.2045023300575414,, +OC(=O)C(Cl)(Cl)C,1.0323677937959128,0.5808563566408473,, +Oc1noc(c1)C,1.0323677937959128,0.0003866941933463142,, +CC1OC(C)OC(OC(O1)C)C,1.0323677937959128,0.6025814576486522,, +CSc1nnc(c(=O)n1N)C(C)(C)C,1.0323677937959128,1.1726371897097654,, +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.0328451728819927,1.5893745854018753,-0.30442545668943444,2.37011580245342 +c1coc(c1)c1nc2c([nH]1)cccc2,1.0340685570790702,0.9035418882825467,-0.7478620114614549,2.8159991256195953 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.036522012386248,1.1715755542485882,-0.3462607244610907,2.4193047492335866 +CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.041587306255548,1.302657301989526,-0.06489641596738549,2.1480710284784816 +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.04427432824633,1.16083631708535,-0.27453432418688206,2.3630829806795424 +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.047967734859643,1.147770930510307,-0.3395908552246376,2.4355263249439236 +C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.049577671952051,1.6960699357246314,-0.5375936727681441,2.6367490166722463 +COC(=O)Nc1nc2c([nH]1)cccc2,1.0513476851394212,0.14495892528589976,-0.6514786625391569,2.7541740328179993 +COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,1.0518001715620073,0.9231048061339493,-0.5145106068455345,2.618110949969549 +CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.0535276608242692,1.4631725933182014,0.063737667979203,2.0433176536693356 +Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,1.0548238545277262,1.5913361259361893,-0.23276456792743905,2.3424122769828912 +COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.0559897190367777,3.2319615946008633,-0.2921093702011668,2.4040888082747225 +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.0581470531474968,0.4823578716048226,0.07566381638517239,2.040630289909821 +CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.0601573291332074,1.3858391057784551,0.39694272452111423,1.7233719337453004 +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,1.0603925764603748,1.5359130396208096,0.1249776602018342,1.9958074927189153 +Cc1cc(C)nc(n1)Nc1ccccc1,1.0609388806417943,-0.04497070529276922,-0.3110637639838021,2.432941525267391 +CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.0614722062656086,1.8152234217491505,-0.05301912948640908,2.175963542017626 +O=C(Nc1cnns1)Nc1ccccc1,1.0627984172560485,0.8657910070679165,-0.20267055817118318,2.32826739268328 +CC(c1ccccc1)C,1.0648377612910431,-0.5123601234558565,-0.3401464974378061,2.469822020019892 +NC1CCCCC1,1.0651969476684602,0.2237441581268812,-1.244176638472607,3.3745705338095275 +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.0688096727326952,1.9272355789492495,-0.10103535572499434,2.238654701190385 +NC(=O)c1c(Cl)cccc1Cl,1.076259759958276,1.0332999123599014,-0.5465420071222475,2.6990615270387996 +Cc1nc(Nc2ccccc2)nc(c1)C1CC1,1.0800204863836844,0.8012879425395989,-0.5810886505291717,2.7411296232965405 +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.0812453927275583,0.8215974362153047,-0.5481064986660888,2.7105972841212056 +NC(=O)c1cnccn1,1.0875333572280852,-0.806776718728446,0.2240347350676487,1.9510319793885218 +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.0878260164575133,1.4662426584017179,-0.3132594771680437,2.4889115100830703 +CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.0883259991096759,1.2580215857840296,-0.23443128012118186,2.4110832783405334 +Cc1cc(N)c(cc1C)C,1.0896344270143985,0.3316606839304537,-0.22882044252325762,2.4080892965520544 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.0903763631169163,1.3989182722159768,0.044393218490279995,2.1363595077435527 +COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,1.0942097181216242,1.6343809977454966,-0.4567606443707142,2.6451800806139625 +COP(=O)(SC)N,1.0968340181230818,2.687209307853558,, +Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.0981250393299395,1.4947007586050614,0.2631137677160943,1.9331363109437847 +[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.0999653645308936,1.0114633380715627,0.16673459137123403,2.033196137690553 +S=c1sc2c([nH]1)cccc2,1.1011754320056775,-0.6516946592276465,-0.2888139170797708,2.4911647810911255 +CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.1049913647193859,0.835290336460121,-0.32606438633507584,2.5360471157738473 +Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.1058382435691891,1.1201303088977508,-0.1589975748290693,2.3706740619674473 +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.1071103283838504,0.5864152712755908,0.5721823568284763,1.6420382999392245 +CCN(C(=O)SCC)C1CCCCC1,1.109478604373588,1.8560488835760365,-0.30122101817599733,2.520178226923173 +Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,1.1097649278084196,1.031367642488918,-0.4124552911221169,2.6319851467389563 +S=C1NCCN1,1.111124732181761,2.611330536023378,-0.9672411355924908,3.189490599956013 +C1CCN2C(C1)C1CCCCN1CC2,1.1120378490807161,2.528856738159874,-0.5759223028584537,2.799998001019886 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.1196655422265571,1.5947226210669956,-0.29857681284708915,2.5379078973002036 +N#Cc1c(N)nc(nc1N)NC1CC1,1.1199362062076146,0.9368168120324242,0.06418738880468666,2.1756850236105425 +OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,1.1211015242074667,0.8694411001359859,-0.39519008642399256,2.637393134838926 +CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.1212712064358414,-0.2269863455252203,-0.47747280655680546,2.7200152194284883 +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.123493724936455,1.0248666645919495,-0.3516373806438011,2.598624830516711 +CNC(=O)Oc1ccccc1OC(C)C,1.1258021554773445,0.6305406884193396,-0.3689607801108772,2.6205650910655662 +O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.1291534702085815,1.2728492955894033,0.07676786212001407,2.181539078297149 ClCC=CCl,1.1295604962695454,1.3376388791974851,, -Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,1.1325641855405308,0.5180846348916255,0.16469127259147642,2.1004370984895853 -CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.1343421470005255,1.302657301989526,0.004196993746368838,2.2644873002546824 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.1347172638792515,1.8226655444942998,-0.7500144936575472,3.01944902141605 -Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.1379383071232363,1.4947007586050614,0.3779043383504962,1.8979722758959765 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.1406734090209496,0.446231021019864,-0.019335749028210003,2.300682567070109 -NC(=O)c1cnccn1,1.1469391014118835,-0.806776718728446,, -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.1480532396989145,0.8935371162038789,-0.19859831199981115,2.4947047913976403 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.151639715541783,1.411773125869789,-0.16256653816927136,2.4658459692528374 -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.153313214782147,1.530737774822598,-0.3947748231079091,2.701401252672203 -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.153688394897105,2.0980543258392204,-0.327960706562469,2.635337496356679 -CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,1.1550194062916803,1.7930123052435918,0.096261511033918,2.2137773015494426 -OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.1551748978125724,0.19339272766191082,-0.1521492551484005,2.4624990507735456 -O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,1.159072749956083,0.12242134816022694,0.43213117938840817,1.8860143205237576 -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.163853287030236,3.8661251994963206,-0.020390756362419937,2.348097330422892 -N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.163853287030236,2.0938643699223247,0.07504963256114805,2.252656941499324 -CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.1686402088657375,1.825126471112583,-0.24888421022801155,2.5861646279594863 -Oc1ccc(cc1Cl)C(C)(C)C,1.168972561111474,-0.06807448990764815,-0.19561511613052707,2.533560238353475 -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.1691695382973912,-0.18934992433919778,-0.26632773329066506,2.6046668098854475 -CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,1.1691990170299111,1.2338475101405761,0.21113014994445722,2.127267884115365 -Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,1.1698095643106696,2.083735603129189,-0.3063802618952891,2.6459993905166286 -CNC(=O)Oc1cc(C)c(c(c1)C)C,1.1704530164019569,1.286098038116031,-0.2959547895218184,2.6368608223257324 -Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1730668671391289,1.4555533513757934,-0.2843811329512871,2.630514867229545 -CNC(=O)Oc1cc(C)cc(c1C)C,1.1770835231192298,0.5137821153320272,-0.20875965927391338,2.562926705512373 -Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.1794338846256578,1.9105187973125632,-0.4598285326665179,2.8186963019178335 -CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.1824420753808886,0.835290336460121,-0.2648698138110164,2.6297539645727936 -O=C(Nc1cnns1)Nc1ccccc1,1.1841543839313624,0.8657910070679165,-0.07972144847694707,2.4480302163396717 -S=c1sc2c([nH]1)cccc2,1.187249408065767,-0.6516946592276465,-0.3655610741564048,2.740059890287939 -O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.1909695780366183,1.3829378013271083,0.4180904096691169,1.9638487464041197 -CCN(C(=O)SCC)C1CCCCC1,1.1925977307701334,1.8560488835760365,0.005972582950823924,2.379222878589443 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.1972496547405254,1.7008851163994632,-0.30764817390828125,2.702147483389332 -N#Cc1c(N)nc(nc1N)NC1CC1,1.2007619835432874,0.9368168120324242,0.02413271043233256,2.377391256654242 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.207867950676195,0.8165675546114508,-0.22484415698533966,2.6405800583377292 -NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.208462124243216,1.2721660588211523,0.4061102916222097,2.0108139568642223 -Cc1cc(N)c(cc1C)C,1.2093688378771144,0.3316606839304537,-0.04963820430052723,2.468375880054756 -OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.2111705903545258,1.3763449924968219,-0.12104535892553514,2.5433865396345867 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,1.2116167321657487,0.2448724686893053,-0.03633629993785781,2.4595697642693555 -Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.218558686615784,0.585645126657133,-0.023343056540150453,2.4604604297717185 -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.2229063967320786,3.6948421712135144,-0.08399763362335522,2.5298104270875124 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.2269119278430805,1.1745924772260374,-0.14192627079658604,2.5957501264827467 -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,1.22840991806711,1.4854920926979605,0.28408760179216885,2.172732234342051 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.2292954120787671,1.4554305260698461,-0.3697785966528562,2.8283694208103904 -Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.2302880869353323,2.4811177240761255,0.37065785549713803,2.0899183183735266 -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.2309441439907283,1.5468761176844468,-0.31722234139993577,2.7791106293813925 -CN(C(=S)SSC(=S)N(C)C)C,1.2370293623644089,1.418984621598617,-0.47526852794523555,2.9493272526740535 -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.23848425005109,1.9104702234118585,0.15664604714811636,2.3203224529540636 -O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.243039068361227,1.2728492955894033,0.15049087731951416,2.3355872594029394 -[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.243492605684879,1.1772175409292547,-0.38195100273104887,2.868936214100807 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,1.2440480252475279,0.7554012986711326,0.0157967174686926,2.4722993330263634 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,1.2440480252475279,0.5949126228338617,0.007880952341723146,2.480215098153333 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.2455806472793314,0.7134465170165842,-0.03915622011798159,2.5303175146766446 -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.24903968408264,0.6903704997330997,-0.1829341154935844,2.6810134836588646 -CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.2502137020563406,0.30713546264273256,0.35862861151536973,2.1417987925973114 -CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.2502985640914837,1.4462747066967268,-0.23841529449158338,2.7390124226745507 -N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.2534814274147936,1.8155357106530094,0.07315889116966634,2.433803963659921 -N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.259523847073249,1.8215698600522623,-0.1194191104556197,2.6384668046021176 -CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.2610987773798852,1.2735988378970775,-0.10196575870805824,2.624163313467829 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.2622698258133642,2.3457079184197034,-0.084027033580367,2.6085666852070952 -C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.268073873605092,1.2941362877160807,, -Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.268971748281134,1.0286081692924771,-0.32071254112875214,2.85865603769102 -CNC(=O)ON=CC(SC)(C)C,1.2706987032857975,3.279352906359489,0.1580205148885625,2.3833768916830325 -CCCN(C(=O)SCc1ccccc1)CCC,1.271335983832692,2.03861687869583,-0.10550837669891555,2.6481803443642997 -ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.278239869026339,1.458183705956146,0.053577228971080304,2.502902509081598 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.289987953877887,1.0174100489993485,-0.21055231082755022,2.790528218583324 -O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.293699343835011,1.863247733673337,-0.012558433785047507,2.59995712145507 -CNC(=O)O/N=C(\SC)/C,1.2941235347584588,0.9267583523880014,0.018602264950804637,2.5696448045661127 -CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.2961510764883353,1.2267915364902278,0.012045248178236045,2.5802569047984347 -Cc1cc(C)nc(n1)Nc1ccccc1,1.3000514250574293,-0.04497070529276922,-0.3232751529271103,2.923378003041969 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.3004197157316355,2.170831362029858,-0.25464791330130754,2.8554873447645788 -N#Cc1cc(Br)c(c(c1)Br)O,1.3026179945441203,1.5392524581558031,0.3412021095213321,2.2640338795669086 -CON(C(=O)Nc1ccc(cc1)Br)C,1.3067737238164945,1.5797464954135645,0.015050700799673633,2.598496746833315 -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.309968172499147,0.18978765094763042,-0.1668156714233644,2.7867520164216586 -CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.3169935450709733,0.28374617410396336,0.14016176927248392,2.4938253208694627 -CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.3231119583507573,1.2841971462426878,-0.29251974208850906,2.938743658790024 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.3250229876125363,1.4631725933182014,0.42982019295307206,2.2202257822720006 -CN1CN(C)CSC1=S,1.3272438361418817,1.4859838195993507,, -CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.330048401057264,2.276700340769475,0.0020660878980238717,2.658030714216504 -Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.3325442182360954,0.6942188487450178,0.12100049582624561,2.5440879406459453 -c1coc(c1)c1nc2c([nH]1)cccc2,1.338128728772369,0.9035418882825467,-0.22886671823415616,2.9051241757788944 -CNC(=O)Oc1cccc(c1)N=CN(C)C,1.3476381134974837,1.2479822997809782,-0.32824216377431115,3.0235183907692784 -CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.348049777413256,1.5453990229022387,0.1525482298810925,2.54355132494542 -O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.3535801740839488,0.4254131908061819,-0.003761607337403383,2.710921955505301 -Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,1.3560263962726866,1.062701827638619,-0.12299897178280128,2.8350517643281745 -COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.3590507584620495,0.9758017677931314,0.47660115106923895,2.24150036585486 -CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.363586342542787,0.9654517529015312,0.03540731288992971,2.6917653721956443 -OC(=O)C(Oc1cccc(c1)Cl)C,1.3709908277481375,0.30236968685337956,-0.03275755650730039,2.7747392120035754 -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.3718340067386823,1.341365706712129,-0.03997460249144247,2.783642615968807 -CNC(=O)Oc1ccccc1OC(C)C,1.3727954531177549,0.6305406884193396,-0.27351835267567903,3.0191092589111888 -Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.375169093932733,2.0392344018800066,-0.11392343179800402,2.86426161966347 -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,1.3759363622825174,1.895001050700366,0.18650560997196353,2.565367114593071 -Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,, +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.1373114529576518,1.2827069197448362,-0.48924101405413256,2.7638639199694364 +OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.1384547016070405,1.4266525603430633,-0.4914134956245384,2.7683228988386195 +CC(OC(=O)Nc1cccc(c1)Cl)C,1.1425657126360513,-0.36925297501043064,-0.2309786249085839,2.5161100501806866 +OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.1449715478141498,1.4073569873961393,-0.2727715606926162,2.5627146563209156 +c1scc(n1)c1nc2c([nH]1)cccc2,1.146841244316629,0.8266097485348047,-0.35052336146955865,2.6442058501028165 +CCSC(=O)N1CCCCCC1,1.149828781729871,1.5367491723403042,0.04586997442581464,2.2537875890339274 +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.1499922774383042,0.8165675546114508,-0.4028570878638842,2.7028416427404927 +Nc1nc(NC2CC2)nc(n1)N,1.150499598187978,0.535979488431033,0.25807545117610275,2.042923745199853 +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.1525040373347022,1.2121139742688225,-0.3087977297582716,2.6138058044276757 +CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.1566256406359967,1.4025399993727952,-0.015463594878436737,2.32871487615043 +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.1579214687958344,1.5497336697290072,-0.032699515633714205,2.3485424532253827 +Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1587030772399,1.4555533513757934,-0.19706539664434275,2.514471551124143 +N#Cc1c(Cl)cccc1Cl,1.1590746726764332,1.7840159290380728,-0.479014497540571,2.797163842893437 +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.1611365889988916,1.9104702234118585,0.14601720565303822,2.176255972344745 +Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,1.1652037918065146,0.8145428425980741,-0.17585036823704292,2.5062579518500723 +CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.1680030128116712,1.2473140302104877,-0.3545725318673536,2.6905785574906957 +CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.1694227311475258,1.4674749278877894,0.4797315657206237,1.8591138965744278 +CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.1699415290582256,1.9613055593086137,-0.2785790481632875,2.618462106279739 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.1742522299422664,0.3390107151296022,-0.11974676674519569,2.4682512266297287 +O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.1750853243746542,1.5695540488911521,0.2685336117689502,2.081637036980358 +[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.178092915987416,1.1772175409292547,-0.5357601327926316,2.891945964767464 +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.182270000356782,2.170831362029858,-0.3079266338474935,2.672466634561058 +CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1837590577210841,0.926061809364747,-0.049395644537022276,2.416913759979191 +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.1862239721373962,0.3629004385826259,-0.3469706251796112,2.7194185694544037 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.1876105808696855,0.446231021019864,-0.0860122831653567,2.4612334449047277 +CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.1883787790114175,1.7295132231018862,0.3274852468030235,2.0492723112198115 +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.1913359965927135,0.6903704997330997,-0.2215484113009134,2.60422040448634 +Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,1.1925338315455265,1.4927514860812132,0.093763887755824,2.291303775335229 +ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.1956967514353123,-0.24142195171199538,-0.24001842265657936,2.631411925527204 +OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.1959491138303604,1.3763449924968219,-0.08929542931086343,2.481193656971584 +N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.196616930845954,0.7471227074362395,-0.4821993983109685,2.8754332600028762 +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.1973105923826357,0.6579046622102105,0.2611931068384261,2.1334280779268453 +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.1996878645378575,1.0360328271872385,-0.2008113196214607,2.6001870486971757 +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.2018109818557887,1.182467683028378,-0.21367642926959807,2.6172983929811755 +CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.2036951031644292,1.825126471112583,-0.2140450396287794,2.6214352459576378 +Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.2050983069672379,1.9105187973125632,-0.3628680734649359,2.773064687399412 +CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.2084700861605158,2.003948257998995,-0.1249082570988207,2.5418484294198525 +Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,1.2092335284372484,2.083735603129189,-0.2895185023502507,2.7079855592247473 +CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.210111925270067,1.549581519063189,-0.04025110501230422,2.460474955552438 +CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.2101366039734478,0.22438227140350767,-0.3259770183029749,2.7462502262498703 +CNC(=O)Oc1cc(C)cc(c1C)C,1.2125576293160598,0.5137821153320272,-0.047463547307391885,2.4725788059395115 +Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.2178556997081242,3.6948421712135144,-0.1720661868294362,2.6077775862456845 +CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2200445546403869,2.170818490231342,0.03296320234570338,2.4071259069350703 +CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.2211474658262813,1.7450328710979002,-0.2579482335536498,2.7002431652062127 +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.2220930868004316,1.4237162949891773,-0.29583279976636634,2.7400189733672295 +CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.2225664369027534,1.276895587301321,-0.00737685971937041,2.4525097335248773 +CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.2228867887992274,1.4462747066967268,-0.2398274236575686,2.6856010012560234 +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.2242178827844397,2.1221450940410347,-0.23585396997146346,2.684289735540343 +CNC(=S)S,1.2243739113012517,1.3967148564744987,0.3795652005582848,2.0691826220442184 +CON(C(=O)Nc1ccc(cc1)Cl)C,1.2261746112932317,2.0307005985741227,-0.19174098246989257,2.644090205056356 +CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.2292849776664445,1.4910530201781254,-0.06474955995167497,2.523319515284564 +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2301089882410563,1.0730045445647032,-0.24584539084505885,2.7060633673271717 +CNC(=O)Oc1cccc(c1)N=CN(C)C,1.2315554063718854,1.2479822997809782,-0.20182020324842154,2.6649310159921926 +OC(=O)C(Oc1cccc(c1)Cl)C,1.2316144286133541,0.30236968685337956,-0.15703250111680478,2.6202613583435133 +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.2358493151139525,0.7637598179628551,-0.0899743742411605,2.5616730044690654 +OC(=O)COc1ccc(cc1Cl)Cl,1.2376514942895882,0.5520671344078197,-0.1766497255190269,2.6519527140982033 +CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.2397721876018748,1.2735988378970775,-0.17583120010089348,2.6553755753046433 +CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,1.2405055251752715,1.4183119750954112,-0.18899922960354076,2.6700102799540835 +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2420530180542415,1.0174100489993485,-0.13066794199316867,2.6147739781016517 +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.2436499163373171,1.6308806632155042,-0.24808798230799556,2.73538781498263 +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.2438045673657132,1.1649961134920308,-0.10956935939154588,2.5971784941229723 +N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.243997500014812,1.1046327112266383,-0.5269190336169147,3.014914033646539 +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.2466664188490197,1.6004820295651263,-0.19864741631382765,2.691980254011867 +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.2468797209758826,1.764850463526756,-0.14035093229156614,2.634110374243331 +CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.2470727229652807,1.5306788154847526,0.25896667165264786,2.2351787742779137 +CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.2485027590564481,2.408089899068857,0.07898706382441123,2.418018454288485 +CON(C(=O)Nc1ccc(cc1)Br)C,1.2501065065454704,1.5797464954135645,0.005367313346094527,2.4948456997448463 +C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.2507614646176972,0.780075086811172,-0.10022861699391172,2.6017515462293064 +Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.2512542162873255,0.18978765094763042,-0.210440243002451,2.7129486755771017 +Clc1ccc(cc1)Cl,1.2524107452830768,-0.3098004456017336,-0.1302475263117011,2.6350690168778548 +CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.257068529722279,1.5453990229022387,0.19251777336125953,2.3216192860832985 +OC(=O)C(Oc1ccc(cc1C)Cl)C,1.2573792739944059,1.5913530743442346,-0.3069650031919966,2.821723551180808 +COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.2583255192256573,1.0796261914480385,-0.1716638522859668,2.6883148907372814 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.2616761902155844,2.138294674164148,0.1799317981848485,2.3434205822463205 +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.2639089440298834,1.112916569666931,-0.15542757769954907,2.683245465759316 +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2668597919363698,1.070034717984175,-0.16166711843562687,2.695386702308366 +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.267562081639014,0.8442020296654076,-0.04024899117198788,2.5753731544500162 +N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.268736682802361,1.341365706712129,-0.06425231776376172,2.6017256833684836 +CNC(=O)ON=C(SC)C,1.2729760555719785,1.0595589658676712,-0.014775320164808203,2.560727431308765 +Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.2774830361013876,2.4811177240761255,0.285460248641229,2.269505823561546 +OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.279375605515216,0.19339272766191082,0.02638475907691218,2.5323664519535196 +N#Cc1cc(Br)c(c(c1)Br)O,1.279730310943273,1.5392524581558031,0.17187197544207744,2.3875886464444687 +CNC(=O)Oc1cc(C)c(c(c1)C)C,1.284905480222774,1.286098038116031,0.002511427677394318,2.5672995327681534 +Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.2971906598872025,1.0357262236334814,-0.38737064021386813,2.981751959988273 +CCOP(=O)(N1CCSC1=O)SC(CC)C,1.2977871615900831,2.8725388374884626,-0.7428981266058745,3.3384724497860407 +CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.2979237341565222,2.3796869305976593,-0.27636711105099576,2.87221457936404 +N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,1.3001896216802618,0.40346887816639565,0.04703098890249047,2.553348254458033 +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.3020026872871464,1.2544489954403404,-0.22963431485566121,2.833639689429954 +Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.3038547141285806,0.585645126657133,0.0291969606119451,2.578512467645216 +CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.3041956554236662,1.8628991954208771,-0.06827999216987402,2.6766713030172067 +CN(C(=S)SSC(=S)N(C)C)C,1.3055122733945748,1.3202996191280358,0.08564447982897327,2.5253800669601763 +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.3057822225679632,1.4554305260698461,-0.20703182581423762,2.818596270950164 +Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.3091056104613312,2.0392344018800066,-0.07457490210835926,2.6927861230310217 +COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,1.3108188261519846,2.1661965219008414,-0.14064192352970073,2.76227957583367 +CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.311000098211617,0.30713546264273256,0.3942640500983814,2.227736146324853 +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.3136055686317203,1.411773125869789,0.05515351496274934,2.572057622300691 +COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.3247423687163171,-0.04898530257071102,-0.40786215470294285,3.057346892135577 +O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.3266222462051287,1.598814644976232,-0.26125686741320675,2.914501359823464 +CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.3272068016329368,0.816844084565987,-0.18533686442012143,2.8397504676859953 +CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.3293345884727443,1.6042019938366077,-0.25536426442964655,2.9140334413751354 +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3303737310955674,1.6922125433461526,-0.11950330162247025,2.780250763813605 +CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.332579729158456,0.9654517529015312,-0.08995133031371316,2.755110788630625 +O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.33412818592467,1.3829378013271083,0.7684404926237681,1.8998158792255722 +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,1.337839629033254,1.4854920926979605,-0.5036566895624386,3.1793359476289464 +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.3389303216908468,1.7008851163994632,-0.2807708982053594,2.958631541587053 +CCNc1nc(NC(C)C)nc(n1)Cl,1.339896367421524,1.1473611962004826,0.041058092892822806,2.6387346419502253 +COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.3406963301318473,0.2627675885591969,-0.09211586567532559,2.77350852593902 +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.341254584569426,2.309954619710552,0.08549195669835341,2.597017212440498 +Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.3429896706063247,1.0286081692924771,-0.016833824830243316,2.7028131660428927 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.344709636999951,2.1159129945213895,0.17612688118638586,2.513292392813516 +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.3461592369437447,1.2174242750644266,0.1026654967577667,2.589652977129723 +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.3474587369411974,2.016567677914724,0.10067541810135627,2.594242055781039 +CNC(=O)ON=CC(SC)(C)C,1.3511531780788772,3.279352906359489,0.5222278199603816,2.1800785361973727 +CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.3541503409309252,1.2841971462426878,-0.1637002544687003,2.8720009363305508 +O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.354366394641084,1.187507779053734,0.13299099112080226,2.5757417981613657 +O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.3654170874286355,0.7134465170165842,0.01748717693962276,2.7133469979176486 +CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.3659660152115365,1.0653500770992892,-0.4427877551563608,3.174719785579434 +N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3671372426839625,1.8250684064715574,0.23231941164475556,2.5019550737231695 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.3675808644870038,2.3457079184197034,0.08612202660606139,2.649039702367946 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.3721430389887563,1.7998885403761986,0.28909086996308053,2.455195208014432 +CN(C(=O)Nc1ccc(cc1)Cl)C,1.3723177408454506,0.2011767757795997,-0.07628386278310706,2.8209193444740084 +Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.3728666551633646,1.7796314025521536,0.11032687518565987,2.6354064351410695 Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,, -COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,1.3762978398945134,1.2066217621691122,0.11697954935952493,2.6356161304295016 -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.381150446771127,1.1310207139253916,-0.10451285890094808,2.8668137524432025 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.3912228164834632,0.3241850105488455,-0.15348771288409102,2.9359333458510175 -CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.3965577390467987,2.3796869305976593,-0.26240868176690313,3.0555241598605005 -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.3979212237002732,1.345446042594121,0.15235387002788348,2.643488577372663 -CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.4033286217695888,1.5306788154847526,0.2798170486725302,2.5268401948666472 -CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.403971338339191,1.4674749278877894,0.4451576715334956,2.3627850051448864 -CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.408038664412917,2.3796869305976593,-0.30317652611092094,3.1192538549367548 -OC(=O)COc1ccc(cc1Cl)Cl,1.4105783440998798,0.5107352376159197,-0.025239072694885456,2.8463957608946453 -CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4136934377317951,0.5227050622218726,0.44317731015358675,2.3842095653100035 -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.4147548641399903,2.086832774211438,-0.28619667076693744,3.115706399046918 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.4247848046255032,1.386909067965439,0.06843145535924178,2.7811381538917646 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.4260708180968173,1.723342922261923,-0.20898923536114955,3.0611308715547842 -CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.4360135623632613,1.3996588688637353,-0.5738557273922149,3.4458828521187375 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4367217411934825,1.6922125433461526,-0.06530213674631757,2.9387456191332824 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.4369845883751022,0.24986813023130466,0.1990610208426602,2.674908155907544 -ClCC(=O)N(c1ccccc1)C(C)C,1.4380200703765031,0.9639702693434566,0.11276725852332614,2.76327288222968 -OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4410793050446213,1.550259406220714,0.04990707241438663,2.832251537674856 -CCSC(=O)N(CC(C)C)CC(C)C,1.4523697008405567,0.33720440522271905,0.689527272140833,2.2152121295402805 -CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.4551415906966914,1.2473140302104877,-0.015832771157722414,2.926115952551105 -O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.46344093663717,1.8510890068906436,0.5613488214957312,2.3655330517786086 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.4794234345782487,1.280188271227964,0.1718260765835895,2.787020792572908 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.483470410152191,1.3639034458432429,-0.05543069077589258,3.0223715110802747 -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.4858698340570078,1.13636788955756,0.10186685286284414,2.8698728152511714 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.4863633481796377,2.408089899068857,0.3649548664629392,2.607771829896336 -CCCN(C(=O)SCC)CCC,1.4899936486779628,1.1011057762548884,0.19907250205416194,2.7809147953017637 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.500254809474522,0.3390107151296022,0.21635388682598156,2.7841557321230628 -CNC(=O)ON=C(C(=O)N(C)C)SC,1.5015903487445494,1.6507613373118732,0.18768372025038205,2.815496977238717 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.5027977039621274,0.5918350597992886,0.05884757128796014,2.9467478366362947 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.5028329592957879,2.016567677914724,0.40360497700674136,2.6020609415848344 -COC(=O)/C=C(/OP(=O)(OC)OC)\C,1.5061975392459492,2.8064580114337825,-0.3740413341205737,3.386436412612472 -[S]C(=S)NCCNC(=S)S[Mn],1.5101498099779085,0.597669823868334,0.8043661910586898,2.2159334288971273 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.5108127104942057,2.2700099715097792,-0.030114175764811346,3.051739596753223 -COC(=O)C=C(OP(=O)(OC)OC)C,1.5128601290775525,2.8064580114337825,-0.18747429677169847,3.2131945549268037 -COP(=O)(OC=C(Cl)Cl)OC,1.5142951218612617,2.011905013931404,-0.01114322494297193,3.0397334686654953 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.515017929612306,2.0557292560677216,0.2151341358626644,2.814901723361948 -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.5188675620414211,0.7637598179628551,0.19422338339971112,2.843511740683131 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.520571745846956,1.276895587301321,0.19258935954964151,2.8485541321442707 -CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.5312396460277276,1.0653500770992892,0.7579786825291216,2.3045006095263334 -N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.5346988316728787,1.8250684064715574,0.2800988830426503,2.789298780303107 -CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.5376135081927758,1.4025399993727952,0.3300419563148653,2.7451850600706864 -N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.5471020543809888,1.1046327112266383,-0.10544653031993256,3.19965063908191 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.5509803810254625,2.119602942245447,0.20957220938771504,2.89238855266321 -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.556211673873761,1.6308806632155042,0.48206898064433035,2.630354367103192 -CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.5656340299019793,1.549581519063189,0.37341680473016137,2.7578512550737972 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.5705614330324307,1.9591604053146598,0.4983470455501142,2.642775820514747 -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.5709652923226574,1.4237162949891773,-0.0067895482939321905,3.148720132939247 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.577024769761264,2.1221450940410347,-0.030153509275409274,3.1842030487979374 -FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.5795813988215475,1.9951629390616903,0.09482443484126457,3.0643383628018306 -COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,1.5805670464208466,3.0223586898833017,0.0451037576786697,3.1160303351630234 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.587597375730501,1.549581519063189,0.3188194236134001,2.8563753278476023 -N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.5885013294942023,0.7471227074362395,0.8381759639176384,2.3388266950707663 -COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.5886475838933007,0.2627675885591969,0.11061661040222126,3.06667855738438 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.592958802232064,2.309954619710552,0.37675466422360815,2.80916294024052 -Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.6020522107333828,1.896880746454286,0.12390303886310772,3.080201382603658 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.6023760690361288,1.971062922929322,0.3065707447451411,2.8981813933271168 -CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.6100693817656648,2.003948257998995,0.37381152127149786,2.846327242259832 -Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.6166052956055732,1.0855457707987952,0.19777762365497953,3.035432967556167 -CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.620436577024686,2.2845565889047834,0.4552578643329279,2.785615289716444 -CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.6249333234582906,2.1597809534601558,0.3710837227846029,2.8787829241319782 -COC(=O)Nc1nc2c([nH]1)cccc2,1.6254038634912407,0.14495892528589976,-0.04439089691165332,3.2951986238941346 -Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.6304862989420723,1.4703900101310987,0.5416957076187936,2.719276890265351 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.6341295563074494,1.2211327542550814,0.32709579289694535,2.9411633197179534 -COP(=O)(NC(=O)C)SC,1.6352669360207304,0.7187847673886838,-0.40905406183909454,3.6795879338805553 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.6429745204686867,1.7796314025521536,0.44248348178941743,2.843465559147956 -S=C1NCCNC(=S)S[Mn+2]S1,1.6504298668232171,0.9643301653483193,0.6038400384554183,2.697019695191016 -CON(C(=O)Nc1ccc(cc1)Cl)C,1.6701520770474292,2.0307005985741227,0.15061695614468484,3.1896871979501737 -[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],1.6711921057105399,-0.5664846315071651,0.15834617252136174,3.1840380388997183 -COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.6845324198941576,-0.04898530257071102,0.6371790296437381,2.7318858101445773 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.6899602521822916,1.5497336697290072,0.3906881720381916,2.9892323323263916 -CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.699886732861298,1.1449627881453102,0.31842761581434664,3.0813458499082493 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.7218014108733088,1.0712884029059895,0.18119030612356823,3.2624125156230495 -CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.7239366697572438,1.6042019938366077,0.10875516083783854,3.339118178676649 -Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,1.7339967153851135,2.004066604522654,-0.8983369543904967,4.366330385160723 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.74478358253098,1.7450328710979002,0.2538217729963781,3.2357453920655823 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.7499958086511682,2.1159129945213895,0.7569637592518652,2.7430278580504712 -CNC(=O)ON=C(SC)C,1.7579080955294697,1.0595589658676712,0.4061722174557185,3.109643973603221 -CCNc1nc(SC)nc(n1)NC(C)(C)C,1.7846416773329588,1.2065658549221894,0.7282182724199684,2.841065082245949 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.786182860378429,2.4732602189766197,0.33331966889296316,3.239046051863895 -CCNc1nc(NCC)nc(n1)Cl,1.8084476715416558,1.5929887382061456,0.5683554323168454,3.048539910766466 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.8279244063348696,1.449984340853399,0.402748661818886,3.2531001508508535 -COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,1.8321735537668784,0.8082696066371436,0.4139113680022246,3.2504357395315324 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.8340452097382753,1.7843888703871507,0.03480464116455284,3.633285778311998 -CCOP(=O)O,1.8552846784740313,-0.5604685709801248,0.24408709412739182,3.466482262820671 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.856746313685682,1.876475019057268,0.6492810934549513,3.0642115339164127 -Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.863038118914981,1.5590909179347823,0.45234710144198,3.273729136387982 -C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.8647246124940366,1.5351529104366932,0.6514548055627554,3.077994419425318 -O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.8756469365342334,1.187507779053734,0.45554536116242783,3.295748511906039 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.8813790670219723,2.849366346253572,0.4210400899466986,3.341718044097246 -CCOP(=O)(N1CCSC1=O)SC(CC)C,1.8965144829770382,2.8725388374884626,0.10839200110978009,3.6846369648442963 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,1.9099502972586573,2.3299703776416365,0.5526973704618294,3.267203224055485 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.9128928338751874,1.7998885403761986,0.8332299688135829,2.992555698936792 -CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.9347454079713025,1.3926307718235211,0.28482073048210355,3.5846700854605014 -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,1.9488199224480207,2.640031784174095,1.0628710266230563,2.834768818272985 -O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.94932545039799,1.598814644976232,0.2229323417911815,3.6757185590047987 -CCCSP(=O)(SCCC)OCC,1.9547985606961882,1.997013659143215,-0.14772213666813383,4.05731925806051 -Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.9597133159614313,1.0357262236334814,0.3067266522687253,3.6126999796541375 -CNC(=O)CSP(=S)(OC)OC,1.960836380388229,2.962374330085281,0.7932327696870518,3.1284399910894063 -CSc1ccc(cc1C)OP(=S)(OC)OC,1.9793985378368024,2.7913436994927525,0.49178627216387394,3.467010803509731 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,1.9805879876976153,2.5625231383014864,0.5555379000937923,3.4056380753014386 -CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,1.9841216482938802,2.8125920975774465,0.7172503000627297,3.2509929965250306 -ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,2.0103735284217814,0.7139468805215903,0.6285105524266463,3.3922365044169167 -CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.0221367222958047,2.535123128541814,0.4643851834937536,3.5798882610978557 -NC(=S)NNC(=S)N,2.0407985621259215,-0.7996024258846957,1.433921670417287,2.647675453834556 -COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.0498383601363224,2.67993684040502,0.5733142148862351,3.52636250538641 -C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,2.075674944540234,2.7420815496859414,0.9649624917861526,3.186387397294315 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,2.086618129228777,1.5561583389288367,0.894978721995511,3.278257536462043 -CCOP(=S)(SCSC(C)(C)C)OCC,2.106133503470992,3.5709705331517814,0.2423968273152548,3.969870179626729 -COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.106135502857611,2.574873529491226,0.5713148130106105,3.640956192704612 -CSCC(=NOC(=O)NC)C(C)(C)C,2.1135474084468546,1.5609358621389502,0.8211441974739102,3.405950619419799 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.116684133576276,1.7871861885535514,-1.2596686663081642,5.493036933460717 -CNC(=O)C=C(OP(=O)(OC)OC)C,2.140708585516265,2.6954017736563625,0.6967367153393711,3.5846804556931584 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,2.1601124347317198,1.7106563548813654,0.8663399614106224,3.4538849080528173 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,2.1628797274214464,1.5738792912533845,1.0469132799161702,3.2788461749267226 -CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.2043597557916708,1.8436697332452026,1.6661502174294323,2.7425692941539093 -ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.2117515056541697,2.1973836067160732,0.6726060809725913,3.750896930335748 -Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.2494956987780674,2.1476664224397912,0.9248295934585931,3.5741618040975416 -CCOP(=O)(SC(CC)C)SC(CC)C,2.2749082432334666,3.0598482394569304,0.23195964347957743,4.317856842987355 -CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.304786127504701,2.1632497125104866,0.8614861713123629,3.7480860836970393 -CCSCCSP(=S)(OCC)OCC,2.310042229870347,3.438385878959815,0.6230482916965658,3.997036168044128 -CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.3120653952842454,2.3806193392221147,0.5350693421890109,4.08906144837948 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.348673002668937,2.7014962455330385,1.1323012191221986,3.565044786215675 -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,2.3498573996169316,2.9375684468373877,0.607459059805737,4.0922557394281265 -CNC(=O)CCSCCSP(=O)(OC)OC,2.3569676030827535,2.7260038862407203,0.1266943403752574,4.58724086579025 -CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.3785380318895393,1.890691494753251,1.1514477519391566,3.605628311839922 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.4577886649831653,2.30671720992754,0.7515762028660988,4.1640011271002315 -CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,2.461087272618458,1.4232556456725831,1.4759155350563073,3.4462590101806088 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.4633153275488446,2.303556236861001,1.2286912826091902,3.697939372488499 -Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.487035374424202,2.13623711914471,1.061060809128761,3.913009939719643 -Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.5090781974391305,2.100015437450609,1.0683977082403342,3.949758686637927 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.5133841755357444,1.9296681814287735,1.2400902184640266,3.786678132607462 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.5652142364981834,1.730499539157225,1.038498983700149,4.091929489296218 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,2.566399476516314,1.7666484723467257,0.8955591906132148,4.237239762419414 -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,2.638836426701803,2.7553159367231137,1.4052122584263544,3.8724605949772517 -O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,2.6569511774137236,2.6230764755819704,, -COP(=O)OC,2.672497005929455,0.04158425126817697,, -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,2.6947454732046463,2.804590566004922,1.3904868371854928,3.9990041092238 -CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.700077383378234,1.4477577716432979,0.9804606761216714,4.419694090634796 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.829654220618713,4.562186041152654,1.6249190743259019,4.034389366911524 +Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,, +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.3777853773759157,1.2716218656999372,-0.18914268852410787,2.944713443275939 +CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,1.3784698148473922,2.2516879065790425,-0.10267389124831383,2.859613520943098 +Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.378688216907519,0.24986813023130466,0.12955178390572275,2.627824649909315 +N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.3793920861338582,0.2957207588154646,-0.11294320426262705,2.8717273765303437 +O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.3821430209550167,1.863247733673337,0.3842195280768892,2.3800665138331443 +CNC(=O)ON=C(C(=O)N(C)C)SC,1.3848319810700191,1.6507613373118732,0.0846193007635434,2.685044661376495 +FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.39193683890425,1.9951629390616903,0.12073659439985596,2.663137083408644 +OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4114237338282039,1.550259406220714,-0.2219055227310871,3.0447529903874946 +S=C1NCCNC(=S)S[Mn+2]S1,1.4154375343725483,0.9643301653483193,0.6578007920666871,2.1730742766784097 +Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.426735649003781,0.6942188487450178,-0.16823686675618177,3.021708164763744 +CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.4290669806207341,2.3796869305976593,-0.17256581426763873,3.030699775509107 +CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,1.431475491649543,2.839351425563838,-0.2564686783359371,3.119419661635023 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.4356487731191223,1.876475019057268,0.28142004522599606,2.5898775010122486 +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.4369852788702782,1.386909067965439,0.13076790306670927,2.743202654673847 +Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.4371655643097838,1.5590909179347823,0.057874914428063695,2.816456214191504 +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,1.4385507417552248,2.9375684468373877,-0.5637024127713766,3.4408038962818264 +CNC(=O)O/N=C(\SC)/C,1.4526316665368417,0.9267583523880014,0.09261849714893922,2.8126448359247442 +Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.4570980105121487,1.896880746454286,-0.01294412806571521,2.927140149090013 +CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4597726699550684,0.5227050622218726,0.7935252049195779,2.1260201349905588 +CCSC(=O)N(CC(C)C)CC(C)C,1.4641271002717697,0.33720440522271905,0.6806455713408752,2.2476086292026642 +CCOC(=O)C=C,1.466915689238151,-0.39394353931557446,-0.2710207163999834,3.2048520948762853 +[S]C(=S)NCCNC(=S)S[Mn],1.4685028036850216,0.597669823868334,0.8695401450184725,2.0674654623515707 +CN1CN(C)CSC1=S,1.4685532127675165,1.4859838195993507,0.5864050829362667,2.350701342598766 +CCNc1nc(SC)nc(n1)NC(C)(C)C,1.4687003680053332,1.2065658549221894,0.3746633474904064,2.56273738852026 +Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.4687095020248286,1.820333331309502,0.20826459047809998,2.7291544135715573 +CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.4698463181620993,0.28374617410396336,0.32346502490144124,2.616227611422757 +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,1.472334293174708,1.895001050700366,0.20209665133922905,2.7425719350101874 +Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,1.4829622701586627,1.425436324184721,-0.47710094233916167,3.443025482656487 +CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,1.4871817300170294,0.596057844345424,0.8264101297089459,2.147953330325113 +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.4959256282035827,2.119602942245447,0.04974421535459128,2.942107041052574 +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.5100533506314173,3.558351987474352,0.1564103016555738,2.863696399607261 +N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.5101640889594405,1.8155357106530094,0.2548361222872517,2.765492055631629 +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.5105113735952354,2.0557292560677216,0.08253537377728559,2.938487373413185 +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.5105779204858907,3.8661251994963206,0.036258682974638745,2.9848971579971426 +CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.5219179894243569,1.549581519063189,0.6190343615003735,2.42480161734834 +Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.5268356936037641,2.13623711914471,-0.011980503489250394,3.0656518906967785 +CCCN(C(=O)SCC)CCC,1.5305200731483566,1.1011057762548884,0.4592742024321166,2.6017659438645966 +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.5418643372261105,1.283689342200183,0.046631945163587485,3.0370967292886335 +COP(=O)(NC(=O)C)SC,1.548644721648725,1.2918419668114822,-1.3170738622961726,4.414363305593622 +CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.5525207679228243,1.3926307718235211,-0.050274247969467334,3.155315783815116 +COP(=O)(OC=C(Cl)Cl)OC,1.5636728781480271,1.997268865188937,-0.3404491293267624,3.4677948856228165 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5653378192392273,0.8323812299293085,0.3794593290617674,2.7512163094166873 +C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.5698030042356552,1.5351529104366932,0.17432926139869753,2.965276747072613 +CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,1.5789324033402887,2.3820356307764845,-0.2528525258309118,3.4107173325114895 +CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.5859688304122115,2.1597809534601558,0.4043021216748617,2.7676355391495613 +O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.5867734642585594,2.849366346253572,0.1372179225871366,3.036329005929982 +ClCC(=O)N(c1ccccc1)C(C)C,1.611938855167301,0.9639702693434566,0.44859060785848803,2.7752871024761143 +Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.612188178855286,2.1476664224397912,0.12252399618355247,3.10185236152702 +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.6141165636370685,1.9591604053146598,0.7132277489043825,2.5150053783697546 +CSCC(=NOC(=O)NC)C(C)(C)C,1.6270012715259974,1.5609358621389502,0.030908051795677904,3.223094491256317 +CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.6341364355419963,1.7106563548813654,0.29739873383846316,2.9708741372455294 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.639328378355718,1.5738792912533845,0.4995363490246978,2.7791204076867384 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.6481061824915155,1.5561583389288367,0.5573987017296769,2.738813663253354 +COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,1.6489648926451144,0.4417235394286475,0.20210139249724857,3.0958283927929804 +Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.6537367956267883,1.4703900101310987,0.5607748717880403,2.7466987194655363 +c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6546506946874098,1.7379002714577032,0.17131188874515835,3.1379895006296614 +COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.654792226646244,0.9758017677931314,0.7167017411408,2.592882712151688 +CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.6737400797565416,1.3639034458432429,0.09335720228049293,3.2541229572325903 +CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.7019120835047417,2.2845565889047834,0.46416539342151486,2.9396587735879685 +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,1.712020588432453,0.2760684247270624,0.1876041731170981,3.236437003747808 +CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.7170634037005104,1.1449627881453102,0.19913267345414032,3.2349941339468806 +Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,1.7224442298043507,2.004066604522654,-0.3783352262315518,3.8232236858402535 +COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,1.7287375087767372,0.8082696066371436,0.3187799934276252,3.138695024125849 +Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,1.7539880501181266,0.7618534935689649,1.3017131098887378,2.2062629903475157 +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.7613277914155292,2.086832774211438,0.3140815371895487,3.2085740456415097 +COP(=O)OC,1.7637382446758774,0.04158425126817697,-0.5278617974791651,4.05533828683092 +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.7737176557442145,1.7666484723467257,0.04109977190805436,3.5063355395803746 +CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.786419430779191,1.3996588688637353,-0.07198565010204483,3.6448245116604268 +Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.7953231790399706,1.0855457707987952,0.18608827592846056,3.404558082151481 +ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.8074526599799183,1.458183705956146,0.5040270005027416,3.110878319457095 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.8080803661755989,1.225205758260884,0.47040133819718366,3.1457593941540143 +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.8091686831848934,0.3241850105488455,0.3179269600655408,3.300410406304246 +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.809661980379235,2.4732602189766197,0.14757557834234447,3.4717483824161257 +CCNc1nc(NCC)nc(n1)Cl,1.8104115404712147,1.5929887382061456,0.6289531016020433,2.991869979340386 +O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8112097215149159,1.8510890068906436,0.8593323750041469,2.7630870680256847 +ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,1.8163338377509552,0.7139468805215903,0.44060322786257644,3.192064447639334 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.8233754536966007,2.7014962455330385,0.5407278002561913,3.10602310713701 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.8317583750536846,1.2211327542550814,0.5172487921083502,3.1462679579990187 +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.8413869822972528,2.2700099715097792,0.44923093550256743,3.2335430290919382 +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.874118828897964,1.7843888703871507,0.1755640802515579,3.57267357754437 +Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9175614767312643,2.100015437450609,0.46359145684098935,3.3715314966215395 +CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,1.9377320060978331,2.3806193392221147,0.1419971703761802,3.733466841819486 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.9450283734533191,2.303556236861001,0.7203253885813341,3.169731358325304 +CC1OC(C)CN(C1)C1CCCCCCCCCCC1,1.958150565934506,0.3159000388714622,0.3807456653563708,3.5355554665126414 +O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,1.9766632369489028,2.6230764755819704,-0.24024412256176775,4.1935705964595735 +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.980521399269377,1.723342922261923,0.5156530121033085,3.4453897864354457 +ClC(=C)Cl,1.9972688651889372,0.8404027320125915,, +CCOP(=O)(SC(CC)C)SC(CC)C,2.0129968379909142,3.0598482394569304,-0.1979850266921268,4.223978702673955 +ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.0147296630341343,2.1973836067160732,0.16486309784207176,3.8645962282261968 +COC(=O)/C=C(/OP(=O)(OC)OC)\C,2.029069455678854,2.8064580114337825,0.6661053797450991,3.3920335316126087 +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,2.035790969218944,0.5918350597992886,0.5112814226263984,3.56030051581149 +CSc1ccc(cc1C)OP(=S)(OC)OC,2.0467126162061184,2.689282029336228,0.6219229781690936,3.471502254243143 +NC(=S)NNC(=S)N,2.0651210243427998,-0.7996024258846957,1.1385832465738073,2.9916588021117922 +C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,2.0667507269251595,2.7420815496859414,1.0153243907617586,3.1181770630885604 +CCOP(=O)O,2.0726770322022263,-0.5604685709801248,0.4277592278719371,3.7175948365325153 +CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.0794353983776963,2.8125920975774465,0.8636801625450152,3.2951906342103774 +S=C1NCCCN1,2.079670308101592,1.34157008240595,-1.0971777189694794,5.256518335172663 +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.1046351639338496,2.305860052357369,1.0174253230587043,3.191845004808995 +COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.1292823591370116,2.574873529491226,0.6689195709468987,3.5896451473271247 +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,2.137137920973443,2.640031784174095,1.2156500785971778,3.058625763349708 +CNC(=O)C=C(OP(=O)(OC)OC)C,2.150465374122883,2.6954017736563625,0.6463601070164129,3.654570641229353 +COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.192045003342487,2.3299703776416365,0.8838230145321271,3.500266992152847 +COC(=O)C=C(OP(=O)(OC)OC)C,2.193426197674217,2.8064580114337825,0.7431135218895621,3.6437388734588723 +COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.2229937721255917,2.67993684040502,0.7432996051706791,3.702687939080504 +CCOP(=S)(SCSC(C)(C)C)OCC,2.2410034176349627,3.5709705331517814,0.3828945562330359,4.0991122790368895 +CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,2.259694691572415,1.4232556456725831,1.3611800387697124,3.1582093443751176 +CCSCCSP(=S)(OCC)OCC,2.265906468080414,3.438385878959815,0.13436655656866092,4.397446379592168 +CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.2863102513576603,2.535123128541814,0.6564401498882677,3.9161803528270527 +CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.2872896383388786,2.1632497125104866,0.6821539056453363,3.892425371032421 +CNC(=O)CSP(=S)(OC)OC,2.292985397314239,2.962374330085281,1.053345312334473,3.532625482294005 +[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],2.351605770083361,-0.5664846315071651,0.6081573013045289,4.095054238862192 +CCCSP(=O)(SCCC)OCC,2.355944071203896,1.997013659143215,0.37487550637766454,4.337012636030128 +O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.3833958231349746,1.7871861885535514,-0.05422533274676633,4.821016979016715 +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.3936207673193732,1.730499539157225,0.924186233962689,3.8630553006760575 +COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.4126621892920292,3.0223586898833017,1.2070807941606547,3.6182435844234035 +CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.4583947988457515,1.890691494753251,1.3475619253655198,3.569227672325983 +CCP(=S)(Sc1ccccc1)OCC,2.460159808542778,1.9427021271839109,0.33424322019764086,4.586076396887915 +CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.4614796453785344,1.8436697332452026,1.4662191882709465,3.456740102486122 +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.479253711965399,1.9296681814287735,1.1847742632690612,3.773733160661737 +CNC(=O)CCSCCSP(=O)(OC)OC,2.498645409725653,2.7260038862407203,0.27617847949731233,4.721112339953994 +CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.563725946062816,1.4477577716432979,1.3240055208917643,3.8034463712338678 +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.623114674183176,2.30671720992754,1.2121012978988612,4.034128050467491 +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,2.664676238062791,2.804590566004922,1.1477262679911675,4.181626208134414 +CCSCSP(=S)(OCC)OCC,2.6791258957446242,3.211485180279816,0.9785123016174371,4.379739489871811 +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,2.6978551002559388,2.7553159367231137,1.3468860579704542,4.048824142541424 ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,2.8471640349220664,4.7084979508104,, -COP(=O)(SCCS(=O)(=O)CC)OC,2.8705363911970183,2.9416499077893463,, +COP(=O)(SCCS(=O)(=O)CC)OC,2.8756512599564954,2.9416499077893463,2.4875114244683583,3.2637910954446325 CCS(=O)CCSP(=O)(OC)OC,2.87804676574662,3.0490123894936456,, -CCSCCSP(=O)(OC)OC,3.046567531901102,2.8181849850005256,2.373971360512318,3.719163703289886 -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.1637321861349657,3.740818519614037,1.5972527695208816,4.7302116027490495 -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.2651992621178247,3.0473780315254384,1.5604462155701528,4.969952308665497 -ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.3472405284521227,3.083217020933727,1.7426055181888433,4.951875538715402 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.5594424868192314,1.739337981479663,1.842511567227372,5.276373406411091 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.627495639021233,3.5323677092073256,2.0859029683052253,5.169088309737241 -ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.883314815195474,2.7357253846684157,1.8950546922472915,5.871574938143657 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.9152341349367,4.562186041152654,1.852012286904987,3.9784559829684127 +N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,2.968452870460788,2.0938643699223247,1.3386750532860388,4.598230687635537 +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,2.9861056080876596,3.740818519614037,1.756329739757459,4.21588147641786 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,2.99357092761299,3.5323677092073256,1.3844926566807756,4.602649198545205 +CCSCCSP(=O)(OC)OC,3.109197632523933,2.8181849850005256,2.4088782334507117,3.8095170315971547 +ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.2908297637861827,3.083217020933727,1.844785261404361,4.736874266168004 +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.423213595921289,1.910554141726166,2.0828126623257504,4.763614529516827 +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.5420898269931853,3.0473780315254384,2.4607921504973556,4.623387503489015 +ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.7954665376982573,2.7357253846684157,2.270250573228102,5.320682502168412 ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,4.204811338178404,2.8917394950235265,, diff --git a/data/training_log10-cv-2.id b/data/training_log10-cv-2.id index 75c288a..32731e7 100644 --- a/data/training_log10-cv-2.id +++ b/data/training_log10-cv-2.id @@ -1 +1 @@ -58a1a6aea8ae8b1fce67bb52 +58a26181a8ae8b0a2502d3cd diff --git a/data/training_log10.csv b/data/training_log10.csv index b15d9a7..3bff70a 100644 --- a/data/training_log10.csv +++ b/data/training_log10.csv @@ -1,4 +1,4 @@ -SMILES,-log10(LOAEL),Dataset +SMILES,LOAEL,Dataset OCC(CO)O,-1.8735472827377653,mazzatorta OCCO,-1.5081659713033675,mazzatorta OC(=O)c1ccccc1N,-1.3023309286843994,mazzatorta diff --git a/figures/crossvalidation.pdf b/figures/crossvalidation.pdf Binary files differindex 360bb18..628c814 100644 --- a/figures/crossvalidation.pdf +++ b/figures/crossvalidation.pdf diff --git a/figures/dataset-variability.pdf b/figures/dataset-variability.pdf Binary files differindex 7db8068..87dad25 100644 --- a/figures/dataset-variability.pdf +++ b/figures/dataset-variability.pdf diff --git a/figures/functional-groups.pdf b/figures/functional-groups.pdf Binary files differindex ca189c8..cd08335 100644 --- a/figures/functional-groups.pdf +++ b/figures/functional-groups.pdf diff --git a/figures/test-correlation.pdf b/figures/test-correlation.pdf Binary files differindex b75158e..3d56596 100644 --- a/figures/test-correlation.pdf +++ b/figures/test-correlation.pdf diff --git a/figures/test-prediction.pdf b/figures/test-prediction.pdf Binary files differindex 7e64b08..f655e95 100644 --- a/figures/test-prediction.pdf +++ b/figures/test-prediction.pdf @@ -190,21 +190,28 @@ total number of atom environments $A \cup B$ (Jaccard/Tanimoto index, [@eq:jacca $$ sim = \frac{|A \cap B|}{|A \cup B|} $$ {#eq:jaccard} A threshold of $sim > 0.1$ is used for the identification of neighbors for -local QSAR models. Compounds with the same structure as the query structure -are eliminated from the neighbors to obtain unbiased predictions in the presence of duplicates. +local QSAR models. A low similarity threshold has the advantage, that +predictions can be made even in the absence of closely related structures, and +that completely unrelated compounds are still not included as neighbors. As +neighbor contributions are weighted by similarity in local QSAR models, +neighbors with low similarity have also a low impact on the prediction result. + +Compounds with the same structure as the query structure are automatically +eliminated from neighbors to obtain unbiased predictions in the presence of +duplicates. ### Local QSAR models and predictions Only similar compounds (*neighbors*) above the threshold are used for local QSAR models. In this investigation we are using a weighted partial least squares regression (PLS) algorithm for the prediction of quantitative -properties. First all fingerprint features with identical values across all -neighbors are removed. The reamining set of features is used as descriptors -for creating a local weighted PLS model with atom environments as descriptors -and model similarities as weights. The `pls` method from the `caret` R package -[@Kuhn08] is used for this purpose. Models are trained with the default -`caret` settings, optimizing the number of PLS components by bootstrap -resampling. +properties. First all uninformative fingerprints (i.e. features with identical +values across all neighbors) are removed. The reamining set of features is +used as descriptors for creating a local weighted PLS model with atom +environments as descriptors and model similarities as weights. The `pls` method +from the `caret` R package [@Kuhn08] is used for this purpose. Models are +trained with the default `caret` settings, optimizing the number of PLS +components by bootstrap resampling. Finally the local PLS model is applied to predict the activity of the query compound. The RMSE of bootstrapped model predictions is used to construct 95\% @@ -239,6 +246,8 @@ optimisations were performed in order to avoid overfitting a single dataset. Results from 3 repeated 10-fold crossvalidations with independent training/test set splits are provided as additional information to the test set results. +The final model for production purposes was trained with all available LOAEL data (Mazzatorta and Swiss Federal Office datasets combined). + Results ======= @@ -304,7 +313,7 @@ experimental results within individual datasets and between datasets. ##### Intra dataset variability -```{r echo=F} +```{r echo=T} m.dupsmi <- unique(m$SMILES[duplicated(m$SMILES)]) s.dupsmi <- unique(s$SMILES[duplicated(s$SMILES)]) c.dupsmi <- unique(c$SMILES[duplicated(c$SMILES)]) @@ -317,6 +326,10 @@ m.dupnr <- length(m.dupsmi) s.dupnr <- length(s.dupsmi) c.dupnr <- length(c.dupsmi) +#m.dup +#m.dup$LOAEL +#m.dup$SMILES + m.dup$sd <- ave(m.dup$LOAEL,m.dup$SMILES,FUN=sd) s.dup$sd <- ave(s.dup$LOAEL,s.dup$SMILES,FUN=sd) c.dup$sd <- ave(c.dup$LOAEL,c.dup$SMILES,FUN=sd) @@ -328,17 +341,16 @@ p = t.test(m.dup$sd,s.dup$sd)$p.value The Mazzatorta dataset has `r length(m$SMILES)` LOAEL values for `r length(levels(m$SMILES))` unique structures, `r m.dupnr` compounds have multiple measurements with a mean standard deviation of -`r round(mean(m.dup$sd),2)` log10 units (@mazzatorta08, [@fig:intra]). +`r round(mean(10^(-1*m.dup$sd)),2)` mmol/kg_bw/day (`r round(mean(m.dup$sd),2)` log10 units @mazzatorta08, [@fig:intra]). The Swiss Federal Office dataset has `r length(s$SMILES)` rat LOAEL values for `r length(levels(s$SMILES))` unique structures, `r s.dupnr` compounds have multiple measurements with a mean standard deviation of -`r round(mean(s.dup$sd),2)` log10 units. +`r round(mean(10^(-1*s.dup$sd)),2)` mmol/kg_bw/day (`r round(mean(s.dup$sd),2)` log10 units). Standard deviations of both datasets do not show a statistically significant difference with a p-value (t-test) of `r round(p,2)`. -The combined test set has a mean standard deviation of `r round(mean(c.dup$sd),2)` -log10 units. +The combined test set has a mean standard deviation of `r round(mean(10^(-1*c.dup$sd)),2)` mmol/kg_bw/day (`r round(mean(c.dup$sd),2)` log10 units). {#fig:intra} @@ -182,21 +182,28 @@ total number of atom environments $A \cup B$ (Jaccard/Tanimoto index, [@eq:jacca $$ sim = \frac{|A \cap B|}{|A \cup B|} $$ {#eq:jaccard} A threshold of $sim > 0.1$ is used for the identification of neighbors for -local QSAR models. Compounds with the same structure as the query structure -are eliminated from the neighbors to obtain unbiased predictions in the presence of duplicates. +local QSAR models. A low similarity threshold has the advantage, that +predictions can be made even in the absence of closely related structures, and +that completely unrelated compounds are still not included as neighbors. As +neighbor contributions are weighted by similarity in local QSAR models, +neighbors with low similarity have also a low impact on the prediction result. + +Compounds with the same structure as the query structure are automatically +eliminated from neighbors to obtain unbiased predictions in the presence of +duplicates. ### Local QSAR models and predictions Only similar compounds (*neighbors*) above the threshold are used for local QSAR models. In this investigation we are using a weighted partial least squares regression (PLS) algorithm for the prediction of quantitative -properties. First all fingerprint features with identical values across all -neighbors are removed. The reamining set of features is used as descriptors -for creating a local weighted PLS model with atom environments as descriptors -and model similarities as weights. The `pls` method from the `caret` R package -[@Kuhn08] is used for this purpose. Models are trained with the default -`caret` settings, optimizing the number of PLS components by bootstrap -resampling. +properties. First all uninformative fingerprints (i.e. features with identical +values across all neighbors) are removed. The reamining set of features is +used as descriptors for creating a local weighted PLS model with atom +environments as descriptors and model similarities as weights. The `pls` method +from the `caret` R package [@Kuhn08] is used for this purpose. Models are +trained with the default `caret` settings, optimizing the number of PLS +components by bootstrap resampling. Finally the local PLS model is applied to predict the activity of the query compound. The RMSE of bootstrapped model predictions is used to construct 95\% @@ -231,6 +238,8 @@ optimisations were performed in order to avoid overfitting a single dataset. Results from 3 repeated 10-fold crossvalidations with independent training/test set splits are provided as additional information to the test set results. +The final model for production purposes was trained with all available LOAEL data (Mazzatorta and Swiss Federal Office datasets combined). + Results ======= @@ -295,24 +304,44 @@ experimental results within individual datasets and between datasets. ##### Intra dataset variability -``` -## Error in split.default(x, g): first argument must be a vector +```r +m.dupsmi <- unique(m$SMILES[duplicated(m$SMILES)]) +s.dupsmi <- unique(s$SMILES[duplicated(s$SMILES)]) +c.dupsmi <- unique(c$SMILES[duplicated(c$SMILES)]) + +m.dup <- m[m$SMILES %in% m.dupsmi,] +s.dup <- s[s$SMILES %in% s.dupsmi,] +c.dup <- c[c$SMILES %in% c.dupsmi,] + +m.dupnr <- length(m.dupsmi) +s.dupnr <- length(s.dupsmi) +c.dupnr <- length(c.dupsmi) + +#m.dup +#m.dup$LOAEL +#m.dup$SMILES + +m.dup$sd <- ave(m.dup$LOAEL,m.dup$SMILES,FUN=sd) +s.dup$sd <- ave(s.dup$LOAEL,s.dup$SMILES,FUN=sd) +c.dup$sd <- ave(c.dup$LOAEL,c.dup$SMILES,FUN=sd) +t$sd <- ave(t$LOAEL,t$SMILES,FUN=sd) + +p = t.test(m.dup$sd,s.dup$sd)$p.value ``` The Mazzatorta dataset has 567 LOAEL values for 445 unique structures, 93 compounds have multiple measurements with a mean standard deviation of -0.32 log10 units (@mazzatorta08, [@fig:intra]). +0.56 mmol/kg_bw/day (0.32 log10 units @mazzatorta08, [@fig:intra]). The Swiss Federal Office dataset has 493 rat LOAEL values for 381 unique structures, 91 compounds have multiple measurements with a mean standard deviation of -0.29 log10 units. +0.59 mmol/kg_bw/day (0.29 log10 units). Standard deviations of both datasets do not show a statistically significant difference with a p-value (t-test) of 0.21. -The combined test set has a mean standard deviation of NA -log10 units. +The combined test set has a mean standard deviation of 0.55 mmol/kg_bw/day (0.33 log10 units). {#fig:intra} @@ -340,7 +369,7 @@ In order to compare the performance of in silico read across models with experim variability we are using compounds that occur in both datasets as a test set (375 measurements, 155 compounds). `lazar` read across predictions -were obtained for 155 compounds, 29 +were obtained for 155 compounds, 5 predictions failed, because no similar compounds were found in the training data (i.e. they were not covered by the applicability domain of the training data). @@ -362,7 +391,7 @@ experimental data into a single median value hides experimental variability. Comparison | $r^2$ | RMSE --------------|---------------------------|------------------------- Mazzatorta vs. Swiss | 0.52 | 0.59 -Prediction vs. Test median | 0.33 | 0.67 +Prediction vs. Test median | 0.31 | 0.72 : Comparison of model predictions with experimental variability. {#tbl:common-pred} @@ -376,9 +405,9 @@ All correlations of predicted with experimental values are statistically highly $r^2$ | RMSE | Nr. predicted -------|------|---------------- -0.38 | 0.8 | 609/671 -0.35 | 0.82 | 611/671 -0.37 | 0.81 | 610/671 +0.33 | 0.82 | 631/671 +0.36 | 0.81 | 633/671 +0.35 | 0.81 | 636/671 : Results from 3 independent 10-fold crossvalidations {#tbl:cv} @@ -416,13 +445,13 @@ we present a brief analysis of the two most severe mispredictions: -The compound with the largest deviation of prediction intervals is (amino-methylsulfanyl-phosphoryl)oxymethane (SMILES COP(=O)(SC)N) with an experimental median of 2.67 and a prediction interval of 0.43 +/- 0.35. In this case the prediction is based on two neighbors with very low similarity (0.1 and 0.13). Such cases can be eliminated by raising the similarity threshold for neighbors, but that could come at the cost of a larger number of unpredicted compounds. The graphical user interface shows for each prediction neighbors and similarities for a critical examination which should make the detection of similar cases rather straightforward. +The compound with the largest deviation of prediction intervals is (amino-methylsulfanyl-phosphoryl)oxymethane (SMILES COP(=O)(SC)N) with an experimental median of 2.69 and a prediction interval of 0.74 +/- 0.29. In this case the prediction is based on two neighbors with very low similarity (0.1 and 0.13). Such cases can be eliminated by raising the similarity threshold for neighbors, but that could come at the cost of a larger number of unpredicted compounds. The graphical user interface shows for each prediction neighbors and similarities for a critical examination which should make the detection of similar cases rather straightforward. The compound with second largest deviation of prediction intervals is Endosulfan (SMILES O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl) -with an experimental median of 1.74 and a prediction interval of 3.44 +/- 1.7. In this case the prediction is based on 5 neighbors with similarities between 0.33 and 0.4. All of them are polychlorinated compound, but none of them contains sulfur or is a sulfurous acid ester. Again such problems are easily identified from a visual inspection of neighbors, and we want to stress the importance of inspecting rationales for predictions in the graphical interface before accepting a prediction. +with an experimental median of 1.91 and a prediction interval of 3.43 +/- 1.52. In this case the prediction is based on 5 neighbors with similarities between 0.33 and 0.4. All of them are polychlorinated compound, but none of them contains sulfur or is a sulfurous acid ester. Again such problems are easily identified from a visual inspection of neighbors, and we want to stress the importance of inspecting rationales for predictions in the graphical interface before accepting a prediction. Summary ======= Binary files differdiff --git a/scripts/create-median-correlation.rb b/scripts/create-median-correlation.rb index 2b932d0..5a68be6 100755 --- a/scripts/create-median-correlation.rb +++ b/scripts/create-median-correlation.rb @@ -8,7 +8,6 @@ new = Dataset.from_csv_file File.join("data","swiss_log10.csv") common_compounds = (old.compounds & new.compounds).uniq data = [] -puts ["SMILES","mazzatorta","swiss"].join(",") common_compounds.each do |c| old_values = old.values(c,old.features.first) new_values = new.values(c,new.features.first) @@ -23,4 +22,7 @@ common_compounds.each do |c| end data.sort!{|a,b| a[1] <=> b[1]} -puts data.collect{|r| r.join ","}.join("\n") +File.open(File.join("data","median-correlation.csv","w+")) do |f| + f.puts ["SMILES","mazzatorta","swiss"].join(",") + f.puts data.collect{|r| r.join ","}.join("\n") +end diff --git a/scripts/create-test.rb b/scripts/create-test.rb index 151b5e8..9b3afbb 100755 --- a/scripts/create-test.rb +++ b/scripts/create-test.rb @@ -7,7 +7,6 @@ new = Dataset.from_csv_file File.join("data","swiss_log10.csv") common_compounds = (old.compounds & new.compounds).uniq -puts ["SMILES","-log10(LOAEL)","Dataset"].join "," data = [] common_compounds.each do |c| old_values = old.values(c,old.features.first) @@ -30,4 +29,7 @@ end data.sort!{|a,b| a[1] <=> b[1]} -puts data.collect{|r| r.join ","}.join "\n" +File.open(File.join("data","test_log10.csv","w+")) do |f| + f.puts ["SMILES","LOAEL","Dataset"].join "," + f.puts data.collect{|r| r.join ","}.join "\n" +end diff --git a/scripts/create-training.rb b/scripts/create-training.rb index 8fca3f4..2542273 100755 --- a/scripts/create-training.rb +++ b/scripts/create-training.rb @@ -7,7 +7,6 @@ new = Dataset.from_csv_file File.join("data","swiss_log10.csv") common_compounds = (old.compounds + new.compounds).uniq -puts ["SMILES","-log10(LOAEL)","Dataset"].join "," data = [] common_compounds.each do |c| old_values = old.values(c,old.features.first) @@ -30,4 +29,7 @@ end data.sort!{|a,b| a[1] <=> b[1]} -puts data.collect{|r| r.join ","}.join "\n" +File.open(File.join("data","training_log10.csv","w+")) do |f| + f.puts ["SMILES","LOAEL","Dataset"].join "," + f.puts data.collect{|r| r.join ","}.join "\n" +end diff --git a/scripts/crossvalidation.rb b/scripts/crossvalidation.rb index 9657af1..c1653dc 100755 --- a/scripts/crossvalidation.rb +++ b/scripts/crossvalidation.rb @@ -5,9 +5,8 @@ require 'yaml' name = File.basename ARGV[0], ".csv" file = File.join "data",ARGV[0] dataset = Dataset.from_csv_file file -model = Model::LazarRegression.create(training_dataset: dataset)#, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression") -#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_physchem_regression") -#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_weighted_average") +#model = Model::LazarRegression.create(training_dataset: dataset)#, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression") +model = Model::LazarRegression.create(training_dataset: dataset, algorithms: { :similarity => { :min => 0.3 }}) csv_file = File.join("data",ARGV[0].sub(/.csv/,"-cv-#{ARGV[1]}.csv")) id_file = File.join("data",ARGV[0].sub(/.csv/,"-cv-#{ARGV[1]}.id")) cv = Validation::RegressionCrossValidation.create model diff --git a/scripts/dataset-variability.R b/scripts/dataset-variability.R index 65234a4..f663b65 100755 --- a/scripts/dataset-variability.R +++ b/scripts/dataset-variability.R @@ -3,6 +3,7 @@ library(ggplot2) library(grid) library(gridExtra) +if (FALSE) { m = read.csv("data/mazzatorta_log10.csv",header=T) s = read.csv("data/swiss_log10.csv",header=T) @@ -11,8 +12,6 @@ s.dupsmi = unique(s$SMILES[duplicated(s$SMILES)]) m.dup = m[m$SMILES %in% m.dupsmi,] s.dup = s[s$SMILES %in% s.dupsmi,] -#m.dup$LOAEL= -log10(m.dup$LOAEL) -#s.dup$LOAEL= -log10(s.dup$LOAEL) m.dup$SMILES <- reorder(m.dup$SMILES,m.dup$LOAEL) s.dup$SMILES <- reorder(s.dup$SMILES,s.dup$LOAEL) @@ -22,13 +21,13 @@ p2 <- ggplot(s.dup, aes(SMILES,LOAEL),ymin = min(LOAEL), ymax=max(LOAEL)) + ylab #pdf('figure/dataset-variability.pdf') #grid.arrange(p1,p2,ncol=1) #dev.off() +} data <- read.csv("data/test_log10.csv",header=T) -#data$LOAEL = -log(data$LOAEL) data$SMILES <- reorder(data$SMILES,data$LOAEL) img = ggplot(data,aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),color=Dataset)) + geom_point() img <- img + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank()) + theme(legend.title=element_blank()) img = img + scale_fill_discrete(breaks=c("Mazzatorta", "Both", "Swiss Federal Office")) -img = img +#img = img ggsave(file='figures/dataset-variability.pdf', plot=img, width=12,height=8) diff --git a/scripts/mazzatorta-unique-smiles.rb b/scripts/mazzatorta-unique-smiles.rb index 0b6db2a..c4c9275 100755 --- a/scripts/mazzatorta-unique-smiles.rb +++ b/scripts/mazzatorta-unique-smiles.rb @@ -13,5 +13,7 @@ csv_in.each do |line| data << [c.smiles,mmol,"mazzatorta"] #if c end data.sort!{|a,b| a[1] <=> b[1]} -puts ["SMILES","LOAEL","Dataset"].join "," -puts data.collect{|row| row.join ","}.join "\n" +File.open(File.join("data","mazzatorta.csv","w+")) do |f| + f.puts ["SMILES","LOAEL","Dataset"].join "," + f.puts data.collect{|row| row.join ","}.join "\n" +end diff --git a/scripts/noael_loael2mmol.rb b/scripts/noael_loael2mmol.rb index 3d79aae..299434c 100755 --- a/scripts/noael_loael2mmol.rb +++ b/scripts/noael_loael2mmol.rb @@ -15,5 +15,7 @@ csv_in.each do |line| end end data.sort!{|a,b| a[1] <=> b[1]} -puts ["SMILES","LOAEL","Dataset"].join "," -puts data.collect{|row| row.join ","}.join "\n" +File.open(File.join("data","swiss.csv","w+")) do |f| + f.puts ["SMILES","LOAEL","Dataset"].join "," + f.puts data.collect{|row| row.join ","}.join "\n" +end diff --git a/scripts/test-validation-results.rb b/scripts/test-validation-results.rb index 2750019..7ebea89 100755 --- a/scripts/test-validation-results.rb +++ b/scripts/test-validation-results.rb @@ -5,10 +5,12 @@ include OpenTox validation = Validation::TrainTest.find File.read("data/training-test-predictions.id").chomp data = [] -puts ["SMILES","LOAEL_measured_median","LOAEL_predicted","Error","Dataset"].join(",") validation.predictions.each do |id,p| data << [Compound.find(id).smiles, p["measurements"].median, p["value"], (p["measurements"].median-p["value"]).abs,"test-prediction"] end data.sort!{|a,b| a[1] <=> b[1]} -puts data.collect{|r| r.join ","}.join("\n") +File.open(File.join("data","training-test-predictions.csv","w+")) do |f| + f.puts ["SMILES","LOAEL_measured_median","LOAEL_predicted","Error","Dataset"].join(",") + f.puts data.collect{|r| r.join ","}.join("\n") +end diff --git a/scripts/test-validation.rb b/scripts/test-validation.rb index 5c07449..8e0d6a9 100755 --- a/scripts/test-validation.rb +++ b/scripts/test-validation.rb @@ -5,6 +5,6 @@ include OpenTox test = Dataset.from_csv_file(File.join("data","test_log10.csv")) train = Dataset.from_csv_file(File.join("data","training_log10.csv")) -model = Model::LazarRegression.create(training_dataset: train) +model = Model::LazarRegression.create(training_dataset: train, algorithms: { :similarity => { :min => 0.3 }}) validation = Validation::TrainTest.create model, train, test -puts validation.id +File.open(File.join("data","training-test-predictions.id","w+")) { |f| f.puts validation.id } |