diff options
Diffstat (limited to 'crossvalidations/predictions/mp2d/lazar-all.csv')
| -rw-r--r-- | crossvalidations/predictions/mp2d/lazar-all.csv | 16017 |
1 files changed, 7879 insertions, 8138 deletions
diff --git a/crossvalidations/predictions/mp2d/lazar-all.csv b/crossvalidations/predictions/mp2d/lazar-all.csv index 3e22a62..967681c 100644 --- a/crossvalidations/predictions/mp2d/lazar-all.csv +++ b/crossvalidations/predictions/mp2d/lazar-all.csv @@ -1,8309 +1,8050 @@ -O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O,FP -NNC(=O)CNC(=O)/C=N#N,TP -N1C(=O)/C(=N#N)/C=NC1=O,NA -NC(=O)CNC(=O)/C=N#N,TP -CCCCN(CC(C1=C/C(=N#N)/C(=O)C=C1)O)N=O,TP -NC(C(=O)O)COC(=O)/C=N#N,FN -CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O,TP -O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C,TN -Nc1nc(N)nc(n1)N,TN -Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2,TP -CC(CC(=O)Nc1snc2c1cccc2)C,TN -[O-][N+](=O)c1cccc(c1C)C,TP -CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,TN -[O-][N+](=O)CCC,TN -OC(=O)c1cc(cc2c1nccc2)[N+](=O)[O-],TP -OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,TP -NC(=O)Nc1nc2c([nH]1)cccc2,FN -C[C@H](CCC(=O)c1cocc1)O,NA -Nc1ccc2c(c1)oc1c2cccc1,FN -Cc1ccc2c(c1)c1cc(C)ccc1cc2,TP -Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N,TP -CCN(/C(=N/O)/C=O)N=O,NA -NNc1nnc(c2c1cccc2)NN,TP -C=CC(=O)NCNC(=O)C=C,FN -OCc1cc2cccc3-c4c(-c(c1)c23)cccc4,FP -Cc1ccccc1c1ccccc1,FP -Cc1cc(O)c2c(c1)C(=O)C13C4(C2=O)C(=O)C2C(C1C1C(C3C(=O)C34C(=O)c4c(O)cc(cc4C(=O)C213)C)C)C,TN -Cc1nc(N)nc(n1)N,TN -CCNc1nc(N)nc(n1)Cl,TN -C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1,TP -CCCCB(CCCC)CCCC,FN -CC(=O)NC(C(=O)O)CSC(=C(Cl)Cl)Cl,TP -C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C,FN -CCNN=NCC,NA -Oc1cccc(c1)[N+](=O)[O-],TP -[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cccc4ccc3,TP -OCc1ccco1,FP -c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1,TP -Oc1cc2c(c3c1cccc3)ccc1c2cccc1,TP -Oc1ccc2c(c1N=Nc1ccccc1)cccc2,TP -N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N,TN -COC(=O)C12CC2(C=O)C(=CC2C1CC(C2)(C)C)C=O,TP -CCOC(=O)C(Br)C,FN -COC1(CCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)CC1SC1C2,TN -ClCCN(CCCNc1c2CCCCc2nc2c1cccc2)CC,TP -OCCC1(O)NC(=O)C2(C1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C1=CCOC1=O)/C)/C)/C,TP -CC[P@](=S)(Sc1ccccc1)OCC,NA -Nc1ccc(c(c1)N)[N+](=O)[O-],TP +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,TN +Oc1ccc(c2c1c(O)c1ccccc1c2O)O,TP +C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C,TP +S=C1NCCN1,FN +OOCc1cn([C@H]2C[C@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,FN +BrCC=C,NA +Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2,TP +CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C,TN +COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,TN CCSCCSP(=O)(OC)OC,TN -OC(=O)c1ccccc1C,TN -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,FN -Brc1ccccc1,TN -Cc1cc(N)c(cc1Cl)S(=O)(=O)O,TN -Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O,FP -CN(CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C,TP -Clc1cc(Cl)c2c(c1)c(N)sn2,TP -ClCC1(C(Cl)Cl)C2CC(C1(CC2(Cl)Cl)C(Cl)Cl)(Cl)Cl,TN -Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O,FP -COCCl,NA +N#CC(=Cc1ccc(o1)[N+](=O)[O-])C#N,TP +N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,TP +CCCCCCCCO,TN +COP(=O)(OC)C,TN +C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,TP +Oc1ccc(cc1N)S(=O)(=O)O,TN +N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl,NA +COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,TP +NC(C(=O)O)CSC(C(Br)Cl)(F)F,FN +CCCN(CCC)CCC,TN +O=NN1C(Cc2c(C1C)[nH]c1c2cc(cc1)[N+](=O)[O-])C(=O)OC,TP +Oc1cccc(c1)N(C)C,TP +OCC(c1ccc(cc1)NC(=O)N(C)C)C,TN +O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-],TN +OCCN(C)C,TN +O=C1OCC1(C)C,TP +O=Nc1[nH]cnc1c1ccccc1,TP +OO[C@@H]1C=C2C[C@@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]([C@@]1(C)CC2)[C@@H](CCCC(C)C)C)C,FN +O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@H](C2CC2)O)C)C)/C1,TN +O=C(C(C)C)Nc1snc2c1ccc(c2)Cl,FP +CC(OC(=O)C1=C(C)N=C(C(=C(OC2CN(C2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])N)C,TN +OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C,TN +CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1,TN +ClC(=O)OCc1ccccc1,TN +O=CC1=C[C@@]2([C@]([C@H]1C=O)(C)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O,TN +ClCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCl,TP +c1ccc2c(n1)[C@@H]1O[C@@H]1[C@@H]1[C@H]2O1,TN +OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],TP +ClCc1c2ccccc2c(c2c1cccc2)C,TP +Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)O[C@@H]1[C@H]2C=CO1,TP +CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,FP +Oc1[nH]cnc2-c1cnn2,TN +[O-][N+](=O)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,TP +O=C1CCCN1C,TN +OC(=O)CC(C(=O)O)O,TN +C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,TN +CN(CCN(c1ccccn1)Cc1cscc1)C,TN +[O-][N+](=O)c1ccc(cc1)Oc1ccccc1,TP +O=CNc1ccc(cc1)Oc1ccc(cc1)Cl,TP +CNc1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C,TP +O=C1C=CC(=O)C(=C1)C,TN +NC1CC(C)(C)N(C(C1)(C)C)O,FN +O=C(c1ccccc1)/C=C/c1ccccc1,TN +OC(=O)O,TN +NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,TN +c1ccc(cc1)[Se][Se]c1ccccc1,NA +Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,TN +BrCCOC(=O)C(C(C(=O)OCCBr)O)O,TP +Cc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)C)c1ccc(cc1C)C,TP +Oc1cccc2c1C(=O)c1cccc(c1C2=O)O,TP +CCCC[C@H](COP(=O)(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,TN +[N-]=[N+]=NCC(C(=O)O)(N)C,TP +N=C(NC(=N)N)NCCc1ccccc1,TN +COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@@H](CC2)NC(=O)C)OC)c1OC,TN +Sc1ccccc1,TN +Oc1cc(O)cc(c1)O.O.O,TN +Cc1cc(cc(c1)C)[N+](=O)[O-],TP +CC(NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP +c1ccc2c(c1)cc1c3c2[C@H]2O[C@H]2c3cc2c1cccc2,TP +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,TP +O=C1NC(=O)C(=C(Cl)Cl)C1Cl,TP +CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,TN +CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl,TN +O=C1NS(=O)(=O)c2c1cccc2C,TN +C[N+]1=CC=C(CC1)c1ccccc1,NA +Fc1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,TP +COc1ccc(cc1)N,TP +OC(=O)c1cccc2c1OC(O2)(F)F,TN +Cl[C@@H]1CN(C[C@H]1Cl)N=O,TP +BrCC1=C(Br)C(=O)OC1,TP +CN1CCC[C@@H]1c1cccnc1,TN +NCC(C)C,TN +BrCc1ccccc1CBr,FP +Nc1nc2c(n1C)ccc1c2ccnc1,TP +OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO,TN +COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2,TP +CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C,TP +OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO,TN +OCC(C(CO)O)O,TN +Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP +NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1,TN +OCc1ccc(cc1)OC(=O)C,TN +CCCC(=O)Nc1snc2c1ccc(c2)Cl,TN +OC(=O)/C=C/C=C/C(=O)O,TN +COc1c(c(C)cc2c1c(O)ccc2O)c1cc(O)c2c(c1O)cc(cc2OC)C,FP +O=C(C1OC1c1ccc(cc1)Oc1ccccc1)c1ccccc1,TN +O=Cc1ccc2-c1cocc2COC(=O)C,TP +Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,TP +COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],TP +CC(C[C@H](O)C)C,TN +C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO,FP O=NN1CCOCC1,TP -Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)N,TP -Nc1ccc(cc1)Nc1ccccc1,TN -CCCCCOC(=O)C(=C)C,TN +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,TN +Cn1sc(cc1=O)Cl,NA +[O-][N+](=O)c1ccc2c(-c3ccccc3C2)c1,TP +OCc1ccc(cc1)NNC(=O)C,FN +c1ccc2c(-c3ccccc3C3C2O3)c1,TP +N#CCCC#N,TN +OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,TP +[O-][N+](=O)c1cc(ccc1O)c1ccccc1,FP OC(=O)c1ccccc1,TN -[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N,TP -c1cc2Cc3c4c2c(c1)ccc4ccc3,TP -Fc1ccccc1c1ccccc1,FP -Clc1ccc(cc1Cl)c1ccc(c(c1Cl)Cl)Cl,TN -CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C,TP -CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C,TN -OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C,TN -Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2,TP -OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,TP -Oc1ccc(cc1)Cc1ccccc1O,TN -CC(OC)CCO,TN -CC(=O)N(c1ccc(cc1)Oc1ccccc1)O,TP -OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O,TN -CCCCCCCC(=O)Cl,FN -BrC(C(C)(C)C)C(=O)Nc1ccccc1,FP -CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3c(n2)C)CC,TP -[O-][N+](=O)c1cnc(s1)NC(=O)NCC,TP -COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O,TP -Clc1cc2Oc3cc([N+](=O)[O-])c(cc3Oc2cc1Cl)Cl,TP -COC(=O)C(=C)C,TN -Oc1ccc2-c3ccc(c4c3[C@@]([C@H]3c2c1C(=O)[C@@H]1O[C@H]31)(O)C=CC4=O)O,TP -COC(=O)N,FP -NNc1n[nH]c(c2-c1c1ccccc1n2)n1nc(cc1C)C,FP -Fc1cnc2c(c1)c1ncccc1cc2,TP -O=C(NC(c1nc2c(s1)cccc2)S)NC(c1nc2c(s1)cccc2)S,FN -BrCc1c2ccccc2c(c2c1cccc2)C,TP -Nc1cccc2c1nc1CCCCc1c2,TP -COC(=O)C=C,TN -CC(=O)Nc1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,TP -OC1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,TP -Oc1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],TP -OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)cccc1,FP 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-[O-][N+](=O)c1cc(N=[N+](c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])[O-])c(c(c1)[N+](=O)[O-])C,FN -C1NCCS1,NA +[O-][N+](=O)c1ccc2c3c1C=Cc3ccc2,TP +Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN +N#C/C(=C/C(C(C(c1ccc(cc1)Br)C#N)c1ccccc1)C)/c1ccc(cc1)Br,TN +BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O,TP +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc(N)c2c1cccc2,TP +[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1,TP +COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C,FN +OC1c2ccccc2-c2c(C1O)c1ccccc1cc2,FP +ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP +COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC,FP +OC(COc1cccc2c1C=CC2)CNC(C)C,TN +P,NA +Nc1c(C)n(n(c1=O)c1ccccc1)C,FP +N#CCCNCCC#N,TN +Nc1cccc2c1c(N)ccc2,TP +Clc1cccc(n1)C(Cl)(Cl)Cl,FN +COc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,TP +Brc1c(C)c(Br)c(c(c1Br)Br)Br,TN OCCc1cn(c2c1cccc2)N=O,TP -O=NN(Cc1cccc(c1)C)C,TP -OCC(CO)(C)C,TN -O=c1n(Cl)c(=O)[nH]c(=O)n1Cl,TN -N#C/C(=C\c1ccco1)/C(=O)OC,TN -COc1cc(c(c(c1)c1cc(OC)cc(c1O)C(C)(C)C)O)C(C)(C)C,TN -OC(=O)c1ccc(cc1)N,TN -COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,FN -OC(=O)/C=C/c1ccccc1,TN -N#Cc1cccc(c1)[N+](=O)[O-],FN -COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C,TN -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,TN -CCN(c1ccc(cc1)[N+](=O)[O-])CC,TP -CCCCON(C(=O)c1ccc(cc1)C(C)(C)C)OC(=O)C,TP +C/C=C/c1cc(OC)ccc1OC,TN +[O-][N+](=O)c1cc2cccc3-c4c(-c(c1)c23)cccc4,TP +ClC(/C(=C(\C(=O)O)/Cl)/C(=O)O)Cl,TP +O=C1NC(=O)[C@@H]2[C@H]1CC=CC2,FP +Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@@]2(Cl)[C@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,TN C/C(=C\C)/CCl,NA -COc1cc(ccc1O)CC1CO1,TP -OC1C2OC2c2c(C1O)ccc1c2cc2ccccc2c1C,TP -COCCO,TN -Fc1cc2ccccc2c2c1cccn2,TP -Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1,TP -N#Cc1ccc(cc1)C1(C)OC1,TP -OCCNc1ccc(c(c1)O)C,FP -O1Cc2c(C1)cccc2,FN -N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)F,FN -COc1ccn(c(=O)n1)CC(CN=N#N)O,TP -S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],TP -CC(C(C)C)C,TN -c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2,TP -OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,FN -CNc1ccccc1,FP -O=C(C(=O)O)C(=O)O,NA -c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3,TP 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-OC(c1ccc(cc1)CCc1ccccc1)Cn1cncc1,TN -CCCCOP(=O)(OCCCC)OCCCC,TN -COC(=O)/C(=C/c1ccc(o1)Br)/C#N,TN -OCC(C(C(=O)NCCC(=O)O)O)(C)C,TN -ClCc1ccc2c3c1ccc1c3c(cc2)ccc1,TP -O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)c(cc2)[N+](=O)[O-],TP -c1ccc2c(c1)nccn2,TP -N#CC1=Cc2c3c1cccc3ccc2,TP -CN1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1,TP -C=C1CCC2CC1C2(C)C,TN -NC(=N)NS(=O)(=O)c1ccc(cc1)N,FP -CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,FP -CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)O)O2)C)C,TP -Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1,TP -OCCBr,TP -OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C,FN -CN(c1ccc(nn1)NN)C[C@H](O)C,NA -Oc1ccc(cc1)c1ccccc1,TP -CC(=O)/C=C\C1=C(C)CCCC1(C)C,FP -COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)C[C@](C2)(O)C(=O)C,TP -COc1cc(ccc1N)[N+](=O)[O-],TP -C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-],TN -COC1(NC(=O)CSCC(C(=O)O)N)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C,NA -O/N=C/C1N(CCCN(C)C)C=CN1C,TN -CC12OOC2(C)c2c(O1)ccc1c2cccc1,FP -CN(CCNC(=O)c1cccc2c1oc(n2)c1ccccc1)C,FP -OCCCCl,FN -OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1,TN -CC(=O)OC[C@@H](CO)O,FN -COCC(=O)O,TN -O=Nc1c(O)ccc2c1cccc2,FP -Cc1c(N)cccc1N=Nc1cccc(c1C)N,TP -[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,FP -Clc1ccc(cc1)C(Cl)(Cl)Cl,TP -CC(=O)c1ccc([nH]1)[N+](=O)[O-],TP -Nc1ncnc2c1cnn2CC(CN=N#N)O,TP -NC(=O)c1cnccn1,TN -OC1C2OC2c2c(C1O)ccc1c2cccc1,TP -C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,TN -O=C1CCC(=O)N1c1cc(Cl)c(c(c1)Cl)Cl,TN -CSc1cc(SC)c(c(c1N)C)N,TP -CCN(c1ccccc1)N,FN -CCOCCOCCOCC,TN -COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,TN -CC(OOC(C)(C)C)(C)C,TN -CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C,TN -O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc(N)c2c1cccc2,TP -N/C(=N\OS(=O)(=O)O)/c1ccccc1,FP -ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3,TP -O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O,FP -Cc1ccc2-c3c(C(c2c1)C)cc(cc3)C,FP -CC(=O)OC1Cc2c3c1cc1cccc4c1c3c(cc2)cc4,TP -CC(=O)Nc1ccc(cc1)N=Nc1cc(C)ccc1O,TP -CNC(=O)ONC(=O)NC,FN -O=S1(=O)CCCO1,TP -Nc1nc2c(n1C)ccc1c2cncc1,TP -ClC(C1=C(Cl)C(=O)OC1O)Br,TP -Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP -Nc1ccc(cc1)Sc1ccccc1,TP -CC(=O)N(c1ccc2c(c1)cccc2)O,TP -[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC,TP -[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP -[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1,TP -CCCCCC(=O)N,TN -Cc1c(NC)ccc2c1nccn2,TP +Nc1ccc(c(c1)O)C,TP +OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2,TP +C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O,TN +CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N,TP +CSc1nnc(c(=O)n1N)C(C)(C)C,NA +FC(C(F)(F)F)C(F)(F)F,NA +c1ccc2c(c1)ccc1c2ccc2c1c1ccccc1cc2,TP +O=NN(c1ncn(c1C(=O)NC)C)C,FP +Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N,TP +Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C,TP +O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N,TP O=C(c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1,TN -Clc1cnc2c(c1C)cccc2,FP -O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP -CS(=O)(=O)OCCCCOS(=O)(=O)C,TP -O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],TP -CCOC[C@H]1CO1,TP -c1cc2ccc3c4c2c(c1)ccc4cc1c3C=C[C@@H]2[C@H]1O2,TP -Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl,TN -COP(=O)(OC)OC,FN -OC1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,FP -ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl,TP -ClCc1cccc(c1)CCl,FP -O=C(Nc1snc2c1cccc2)Nc1ccccc1,TN -CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,TN -O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2,TN -C/C=C/c1cc(OC)ccc1OC,TN -OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,TN -n1ccc2c(c1)cnnc2,TN -CC/C=C/C,TN -Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP -O=C(C(=C)C)OCCCCCCOC(=O)C(=C)C,TN -CC(=O)c1ccc2c(c1)cccc2,FP -ClCC(=O)c1ccccc1,TN -[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4c(cc3)[N+](=O)[O-],TP -O=C/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,TP -Nc1cccc2c1c(O)nnc2O,FP -CCC(=O)Nc1snc2c1cc(C)cc2,FP -OCC1OC(C(C1O)O)n1cc(O)c(nc1=O)N,TN -Nc1ccc(c(c1)S(=O)(=O)O)/C=C\c1ccc(cc1S(=O)(=O)O)N,TN -COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC,FP -O=NN(C(=O)Oc1ccccc1OC(C)C)C,TP -Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-],TP -CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C,TN -O=NN(c1ccccc1)C,FN -CN(CCNC(=O)c1cccc2c1nc(o2)c1ccccc1)C,FP -CCCC[C@H](COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C)CC,FN -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,TN -ClCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,TP -c1cc2ccc3c4c2c(c1)ccc4cc1c3occ1,TP -Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,TP -COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O,FP -C[Si](O[Si](C)(C)C)(C)C,TN -CCCCCCCCCCCCCCCCCC(=O)N,TN -OC(=O)C1OC(Nc2nc3c(n2C)ccc2c3nc(C)cn2)C(C(C1O)O)O,FP -CC[Si](CC)(Cl)Cl,NA -Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1,TN -[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C,FP -CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C,FP -COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,TP -CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)Cl)N2N1C(=O)c2c(C1=O)cccc2)C)C,FP -O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC,TP -C1CCCCCC2C(CCCC1)O2,TN -OCCc1ccc(cc1)N(C)C,TP -Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O,TN -ClCCN(c1ccc(cc1)OCCCCCNc1c2ccccc2nc2c1cccc2)CC,TP -CC(=O)OCc1c2ccccc2cc2c1c1ccccc1cc2,TP -OC(=O)c1cc(O)c2c(n1)c(O)ccc2,FP -O=C1CCCN1C,TN -Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TN -N#CC(O)(C)C,NA -CC(C[C@H](N)C)C,TN -NCCc1c[nH]cn1,TN -CN(NC(=O)CCC(=O)O)C,TN -Oc1ccc2c(c1)cccc2O,TP -Cc1cc(ccc1N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,TP -O=CCCN(C(=O)OCC)N=O,TP -CCOC(C(=O)C(O)O)C,NA -CC(COC(=O)C=C)O,TN -OC1C=Cc2c(C1O)cc1c(c2Br)ccc2c1cccc2,FP -Oc1ccc(cc1)Nc1ccc2c(c1)cccc2,TN -COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC,TP -O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O,TN -[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-],TP -CCC#C[C@H]([C@@]1(CC=C)C(=O)NC(=O)N(C1=O)C)C,NA -CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)C,TP -[O-][N+](=O)c1nc2c(n1C)ccc1c2cccn1,TP -CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3,FP -CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl,TN -COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC,TN -COc1cc(ccc1OC)CC1CO1,TP -Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-],TP -CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,TP -O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1,NA -Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F,TP -Nc1ccc2c(c1)c1ccccc1cc2,TP -CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)c1ccccc1,TP -c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,TN -COc1ccc(cc1[N+](=O)[O-])c1oc2ccccc2c(=O)c1[N+](=O)[O-],TP -CCCOS(=O)(=O)C,TP +OC[C@H](COP(=O)(O)O)O.[K+].[K+],TN [O-][N+](=O)c1cccc(c1C)N,TP -Nc1cnc2c(c1)cccc2,TP -OC(=O)CCCCC1SCC2C1NC(=O)N2,TN -O=C(c1ccccc1)OOC(C)(C)C,FN -CC(=O)C1(CCNCC1)c1ccccc1,TN -NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)Cc1c[nH]c2c1cccc2)N,TN -O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl,TN -CC1CN(C)C2C(C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,FP -Cn1cnc2c1ccc1c2cccn1,TP -Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP -Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],TP -C=C,NA -Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O,TP -OCN1[C@H](O)[C@H](N(C1=O)CO)O,NA -[O-][N+](=O)c1cccc(c1)c1ccc(c(c1)[N+](=O)[O-])O,TP -OC(=O)c1c(N)cccc1N,TP -Oc1ccc2c(c1)c1cc3ccccc3cc1c1c2cccc1,TP -Cc1ccc(cc1)Br,TN -CC(CN1CC(OC1=O)C)O,NA -CCNS(=O)(=O)c1ccccc1C,FN -Nc1ccc2c(c1N=Nc1ccccc1)cccc2,FP -Clc1ccc2c(c1)cccn2,TP -CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,TP -CCCCOC(=O)C=C,TN -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,TN -Oc1cc(O)c2c(c1)oc(=O)cc2C,TN -O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C,TP -[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,TP -O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N+](=O)[O-],TP -ONc1ccc(cc1)Sc1ccccc1,TP -O1CCOCCOCCOCC1,TN -BrCc1c2ccccc2cc2c1cccc2,TP -[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP -C=CC(=O)NCCCN(C)C,TN -Nc1cccc2c1c(N)c1c(n2)cccc1,TP -O=Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],TP -Nc1ccc(cc1)[N+](=O)[O-],TP -COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C,TN -Clc1cccc(c1)Cl,TN -CCc1c2ccccc2cc2c1c1ccccc1cc2,TN -CC(=O)NCCc1ccc(c(c1)c1c(O)c(O)c2c(c1O)C(=O)c1c(C2=O)cc(c(c1C(=O)O)C(=O)O)O)O,FP -Nc1ccc(cc1O)c1ccc(c(c1)O)N,TP -CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1,TP -NCCS,NA -CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C,FP -C[n+]1c2ccccc2nc2c1cccc2,TP -O=NC([N+](=O)[O-])(C)C,NA -C1CCCCNC1,TN -Cc1cccc(c1)Br,TN -Clc1ccc(c(c1)Cc1ccccc1)O,FP -COc1ccc(cc1)N,TP -ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O,TP -[O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-],TP -OC(=O)[C@H](O)C,TN -OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP -CCCCCCCCCCCCCCCCCC1=NCCN1CCO,TN -Nc1cccc(c1)c1ccccc1,TP -ONC(=O)c1ccccc1,TP -NCCN1CCNCC1,FP -ClCCN(c1ccc(cc1)C)CCCl,FP -OC1C=Cc2c(C1O)c1ccccc1c1c2cc2ccccc2c1,TP -COC(=O)c1cc2c([nH]1)c1ncccc1cc2,FP -[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1,TP -Clc1cc(Cl)c(c(c1Cl)Cl)Cl,TN -Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],TP -CC(=O)Nc1ccc(c(c1)N=[N+](c1cc(ccc1C)NC(=O)C)[O-])C,FP -O=C1O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,TN -O=Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,TP -ClCC[N+](CCCl)(C)[O-],NA -Cc1ccc2c(c1)nn[nH]2,FP -ONc1cc(NO)c(c(c1)[N+](=O)[O-])C,TP -CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)C)cccc2,FP -c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5,TP -COC(=O)C1OC1c1ccccc1,FN -CN(C1CCCCC1)C,TN -CC(C(=O)Nc1ccccc1)Br,TP -OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O,TN -O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,TN -[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3,TP -O=C1C(O)CC(N1C)c1cccnc1,TN -CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1,FP -[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3,TP -CCCCCCCCC,TN -CCN(C(=S)SSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CC,FP -CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C,TN -Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2,TN -CNCCN(c1ccccn1)Cc1ccc(cc1)OC,TN -CCCO/C=C/C=C/C=C/C=C/C=C/CC,TP -[O-][N+](=O)c1nccn1C[C@H](COC)O,TP -CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,TN -CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,TP -CC(=C)C(Cl)C,FN -COc1c(C(=O)O)c(O)nc2c1cccc2,FP -CC(Cc1ccccc1)N,TN -O=C1CCC(=O)O1,TN -[O-][N+](=Nc1ccccc1)c1ccccc1,FN -COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=CC1=N)O)O)C(=O)c1c(C3=O)c(O)ccc1O,TP -O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C,TP -Cc1cccc2c1cccc2,FP -CCOC(=O)C(CS)N,FN -C1=C[C@H]2[C@@H](O1)Oc1c2cccc1,TP -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,TN -CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP -NC(=S)N,TN -Clc1ccc(c(c1)N)N,TP -COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3,FN -OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO,TN -O=Nc1ccc(cc1)c1ccccc1,TP -C=CCN(CC=C)CC=C,TN -ClC(=O)C(Cl)Cl,NA -COc1cc(OC)c2c(c1)oc1c(c2=O)cc(cc1)OC,TP -CC(=O)c1ccccn1,FP -O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)[N+](=O)[O-],TP -Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)N)N=Nc1ccc(cc1)S(=O)(=O)N,TP -CC(C(=O)OC)CN=N#N,FN -c1ccc2c(c1)ccc1c2cc([C@H]2OC2)c2c1cccc2,TP -O=NN1CCCCC1,TP -CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,TN -ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl,TP -N#N=NCC1OC(O)C(C(C1O)O)O,TP -FC(OC(C(F)(F)F)Cl)F,NA -Nc1ccc(cc1)S(=O)(=O)O,TN -Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN -CCCCCCCCCc1ccc(cc1)O,TN -O=NN1CCc2c(C1)cc(c(c2)OC)OC,FN -C/C=C/C(=O)OC1CC2C3(C1(C)C1(C)CC(=O)C(=CC1O2)C)CO3,TN -CC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP 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+[O-][N+](=O)c1ccc(cc1)OC[C@@H]1OC1,TP +BrC[C@H](COP(=O)(OC[C@@H](CBr)Br)OC[C@@H](CBr)Br)Br,TP +CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C,TP +Fc1ccc(c2c1ccc1c2nccc1)F,TP +OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-],TP +OS(=O)(=O)O.CNc1ccc(cc1)O.CNc1ccc(cc1)O,TP +ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl,TP +CC1(CO1)C(=O)N,TP +O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C,TP +c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4,TP +CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP +C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C,TN +COc1cc2cccnc2c(c1)[N+](=O)[O-],TP +CCC1OC1c1ccccc1,FP +Clc1cccc2c1c1ccccc1o2,FP +N#CCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CC,TP +Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,FP +CCOC(=O)C(=C)C,TN +ClCc1ccc(cc1)[N+](=O)[O-],TP +CC(=CCC1CCCC1=O)C,TN +ONc1ccc(cc1C)C,TP +CC(CC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,TN +O=CC1=CC2(O)CC(CC2C(C=C1C=O)C)(C)C,TP +Clc1cccc(c1)[N+](=O)[O-],FP +c1cnc2c(c1)C1OC1CC2,TN +OC(=O)COc1ccc2c(c1)cccc2,FP 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+Cc1c(N)cccc1N=Nc1cccc(c1C)N,TP +CC(Br)C,TP +CC[C@@H](CN)O,FP +O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,TN +COc1cc(ccc1O)C[C@H]1CO1,TP +Clc1cnc2c(c1C)cccc2,FP +CC1=Cc2nc3c(c(c2C(C1O)O)C)ccc1c3cccc1,TP +O[C@@H]([C@@H](C(=O)O)O)C(=O)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,TN +Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,TP +CN(C(c1ccccc1)(c1ccccc1)N(C)C)C,TN +CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP +COC(=O)CC(=O)OC,TN +O=C/C(=C\c1ccccc1)/C,TN +OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO,FP +NNC(=O)N,FP +CC[C@]1(OCCc2c1[nH]c1c2cccc1[C@H](O)C)CC(=O)O,TN +CCCCCCCCCCCCCC=C,TN +Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1,TN +Clc1ccc(cc1)COC(=O)c1cccc2c1nccc2,TN +BrCC(CBr)Br,TP +Nc1ccc(cc1C)c1ccc(c(c1)C)N,TP +ClC(C[C@@H]1OC1)(Cl)Cl,TP +C[C@H](C(=O)N)Br,TP +O=C1C=CC(=O)C(=C1)Cl,TN C[C@H]1CCCC(=O)CCC/C=C\c2c(C(=O)O1)c(O)cc(c2)O,TN -Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,TN -[O-][N+](=O)c1cccc2c1snc2,TP -Clc1cc(Sc2cc(Cl)cc(c2O)[N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,FP -[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP -COC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP -CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,TN -[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2,TP -CCN(N(N=O)O)CC,NA -O=Cc1ccc(c(c1)Cl)Cl,TN -COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-],TP -O=NN1CCN(CC1)C,TP -CNc1ccc(cc1)N=Nc1ccc(cc1)NC,FP -Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP -OC(=O)CCCOc1ccc(cc1C)Cl,TN -OCCOCC,TN -O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br,TN -[O-][N+](=O)c1ccc2c(c1)nc[nH]2,TP -O=Cc1ccccc1[N+](=O)[O-],TP -Oc1ccc(cc1)C(=O)O,TN -C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,TN -OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP -Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O,TN -C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO,FP -ClC=C(Cl)Cl,NA -N#Cc1cccc2c1cccc2[N+](=O)[O-],TP -O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1,FN -OCC[N+](C)(C)C,TN -OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCC(COc1cccc2c1cccc2)O,TN -Cc1cc2c(cc1C)nc1c(c2C)ccc2c1cccc2,TP -O=CC=C(C)C,FP -O=CC=C(Cl)Cl,TP -c1ccc(cc1)c1ccc(cc1)CC1CO1,TP -CCCCCCCCCCCCCCCC[C@H]1CO1,TN -OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O,TN -CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)N2N1C(=O)c2c(C1=O)cccc2)C)C,TP -Nc1ccc(c(c1)C(=O)O)O,FP -c1ccc(cc1)N(c1ccccc1)c1ccccc1,FP -OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(CCC(C(C)C)O)C)C)/C1,TN -Oc1cc(Cl)c(cc1Cl)O,TN -CCC(CO)(CO)CO,TN +OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO,TP +COc1ccc(cc1N)N,TP +N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(Cl)Cl,TN +Br/C(=C\c1ccccc1)/[N+](=O)[O-],TP +C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C,TN +O=CN(c1ccc(cc1)Oc1ccc(cc1)Cl)O,FN 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-[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2,TP -CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1,TP -FC(C(F)(F)F)(Cl)F,NA -Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C,TP -O=C1c2c(-c3c1c1ccccc1cc3)ccc1c2cccc1,TN -ClCCNCCCNc1c2ccccc2nc2c1cccc2OC,TP -C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,TP -[O-][N+](=O)c1ccc2c(c1)oc(=O)c1c2cccc1,TP -COc1c2oc(=O)ccc2cc2c1occ2,FN -SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,TP -Clc1ccc(c(c1Cl)O)Cl,TN -OS(=O)(=O)Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,FP -O1C[C@@H]1COc1cccc(c1)OC[C@@H]1OC1,TP -Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl,TN -c1cnc2c(c1)C=C[C@H]1[C@@H]2O1,FN -CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O,TN -CCP(=O)(OCC)OCC,NA -CC(c1ccc(cc1)O)(CC(C)(C)C)C,TN -Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC,TN -Cc1cc(N)c(cc1C)C,TP -Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N,TP -CCCCCCCC[C@H]1CO1,TN -O=S1(=O)CCCC1,NA -CCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,TP -CC(=O)OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP -CCc1ccccc1Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccccc1CC,TP -C1CCC2C(C1)c1ccccc1C1C2O1,TN -COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1,TP -Cc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,TP -Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,FP -CN=NO,TP -[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-],TP -Nc1ccc(cc1)Cc1ccc(cc1)N,TP -NCCCCCCN,TN -O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1,FN -NC(=S)NCC=C,TN -Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C,TP -CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C,TN -CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP -CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C,TN -OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O,TP -O=Nc1c(C)n(n(c1=O)c1ccccc1)C,FN -O=C(C1=C(C)OCCS1)Nc1ccccc1,TN -Nc1cccc(c1C)N,TP -[N-]=[N+]=NCC(C(=O)O)(N)C,TP -Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C,TP -COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC,TP -O=CC1=C(O)C[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@@H]([C@@H]1CC2)CC[C@]3(C)O)C,TN -OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO,TP -[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3,TP -O=NN(COC(=O)C)C,TP -COC(=O)/C(=C/c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],TP -OC(=O)c1c(C(=O)O)c(Br)c(c(c1Br)Br)Br,TN -O=C(c1cccc2c1nccc2)OCc1ccccc1,TN -CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,TP -C1=C[C@@H]2[C@H](C=C1)O2,TP -OC(=O)C(CC(=O)c1ccccc1N)N,TN -Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,TN -c1ccc2c(-c3ccc4c(c3C2)c2ccccc2cc4)c1,TP -Nc1ccc2c(c1)cccc2,TP -ONc1ccc2c(c1)cccc2,TP -BrC(C1=C(Cl)C(=O)OC1)Br,TP -COC(=O)c1ccc(cc1)O,TN -Cc1ccc(cc1)N(C(=O)C)O,TN -CCCCNCCCC,TN -OCCN(C(=O)OCC)N=O,TP -CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N,TN -Oc1ccc2c(c1)cccc2,FP -Brc1c(Br)c(Br)c(c(c1Br)Br)Br,TN -CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C,FP -OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,TN -CN(C(c1ccccc1)(c1ccccc1)N(C)C)C,TN -Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C,TN -Oc1ccc2c(c1)nccc2,TN -OC(=O)C(Oc1ccc(cc1)[C@H]1CCCc2c1cccc2)(C)C,TN -CCCC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,TP -O=c1c2cccc3c2c2c(c1=O)cccc2cc3,FP -O=NN(CC(=O)C)C,TP -Cc1cccc(c1)OP(=O)(Oc1ccccc1)Oc1ccccc1,TN -[N-]=[N+]=NCCc1ccccc1,TP -Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],TP -CN(CCNC(=O)c1cccc2c1Oc1ccccc1O2)C,TP -Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,TN -OCCOc1cc(Cl)c(cc1Cl)Cl,TN -O1CC1,FN +N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)C,TP +OCc1ccc(cc1)C(F)(F)F,TN +CSCCC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,TN +O=C1CCCCCCCCCCCC(=O)OCCO1,TN +COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-],TP +CC(C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C)(C)C,TN +O/N=C(/c1cc(O)c(c(c1)O)O)\N,TP +Cl/C=C(/C(Cl)Cl)\Cl,TP +COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,NA +CCCOO,FN +CCOC(=O)C(=C)C#N,TN +CCOc1ccc(cc1N)NC(=O)C,TP +CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,FP +[O-][N+](=O)c1c(C)cc(c2c1nsn2)C,TP +CCOC(=O)CC(O)C,TN +COc1c2cc(OC)ccc2nc2c1cco2,TP +OS(=O)(=O)O.OC[P+](CO)(CO)CO,FP +Nc1ccccc1S,TP +O=NN(C(=O)N)C[Si](C)(C)C,TP +Nc1ccc(cc1O)c1ccc(c(c1)O)N,TP +ClCCC(CBr)Br,FP +OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,TP +CN(C1Cc2cccc3c2c(C1)ccc3)C.Cl,TP +CCCCN(CCCC)CCCC,TN +NC(C(=O)O)CS/C=C/Cl,FN +Oc1ccc(c(c1)C)O[P@](=O)(Oc1c(C)cccc1O)Oc1cc(O)ccc1C,TN +C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@H]([C@@]2([C@H]1C=CC2=O)C)O[C@]3(C)O)C,TN +COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,TN +Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,TP +[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O,TP +OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O,FN +O=c1n(CC2CO2)sc2c1ccc(c2)OCC1CO1,TP +Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)N,TP +O=C(OC(C)(C)C)CN=N#N,TP +[O-][N+](=O)C,FP +O=CNc1ccc2-c3c(Cc2c1)cccc3,TP +OC(=O)c1ccc(cc1)Cl,TN O=NN(Cc1ccc(cc1)Cl)C,TP -COP(=S)(OC)OC,TN -CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C,TN -O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O,TP -O=CC1=CC(C)C2C(C=C1C=O)CC(C2)(C)C,FP -Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-],TP -COc1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1,TP -CC(c1cccc(c1O)C(C)(C)C)(C)C,TN -COc1ccc(ccc1=O)[N+](=O)[O-],TP -C[C@@H]1O[C@H]1c1ccccc1,FP -c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,TN -CC(Cc1ccc(cc1)C(=O)C)C,TN -CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1,TN -Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(C(=O)C)O,TP -Nc1ccc2-c3c(Cc2c1)cc(cc3)N,TP -CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,FP -CCC(=O)N(c1ccc(cc1)c1ccccc1)O,TP -COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP -Nc1cnc2c(c1)c1ccccc1cc2,TP -CNc1ccc(cc1)O,FN -C/C=C\C=C/C=O,TP -O=C1C=Cc2c(C1=O)cccc2,FN -OC1C2OC2c2c(C1O)cc1c(c2)c2ccccc2c2c1cccc2,TP -CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O)CO)C)C,TN -S=c1scc(s1)c1ccccc1,NA -c1ccccc1,TN -CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,TN -Clc1cc(O)c(c(c1)Cl)Cl,TN +COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C,FP +CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,TP +N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C,TP +COc1ccc(c2c1oc1c3c(OC4C3CCO4)cc(c1c2=O)OC)O,TN +CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2-c1ncn2,TN +O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2CN(CCc3c1[nH]c1c3cccc1)CC(C2)(O)CC)C(=O)OC,TN +Cc1cc(C)cc(c1)N,FN +BrC1C(Cl)C(Br)C(C(C1Br)Br)Br,NA +FC(C(F)(F)F)F,NA O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C,NA -CSc1ccc(cc1C)OP(=S)(OC)OC,FP -C=CCOC(=O)c1ccccc1N,TN -COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O,TN -C=C[C@H]1CCC=CC1,TN -C1CCC2C(C1)c1ccccc1C=C2,TP -Cc1cc2nc3-c(n(c2cc1C)C)nc(=O)[nH]c3=O,TP -NC(=O)CN1C[C@@H](CC1=O)O,NA -OC(=O)CCCC(=O)O,TN -C=CCc1ccc(c(c1)OC)O,TN -Clc1cc2c(c3c1cccc3)ccc1c2cccc1,TP -CC(C=O)CC,TN -CCOP(=S)(SCSC(C)(C)C)OCC,TN -Cc1ccc(cc1C)S(=O)(=O)O,TN -CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1,FN -C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO,TN -Oc1ccccc1O,FP -Cl/C=C/CSCC(C(=O)O)N,FP -CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,TP -Brc1c2ccc3c(c2cc2c1cccc2)cccc3,TP -Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl,FP -O1CC1COc1ccc(cc1)Cc1ccccc1,TP -O=NN1CCC=CC1,TP -O=Nc1ccc(cc1C(C)(C)C)c1ccccc1,TP -O=N#Cc1cc(C)cc(c1)C#N=O,FN -O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1,TP -ClCc1c2ccccc2c(c2c1cccc2)Cl,TP -O=NN(C(=O)N)CCC[C@H](C(=O)O)N,TP -O=CN(c1cccc(c1)Cl)O,TN -C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2,TN -CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,FN -CCCCN(CC(c1ccc(cc1)O)O)N=O,FP -CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C,TP -[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCC,TP -CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C,TN -COc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,TP -Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C,TP -CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C,TP -CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC,TN -Nc1c2CCCCc2nc2c1cccc2,TP -C[n+]1cccc(c1)C(=O)O,TN -[O-][N+](=O)c1ccccc1c1ccccc1,FP -C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OC(=O)C,TN -OCC1OC(CC1O)n1c(O)nc2c1nc(N)nc2O,TN -N#Cc1cccc2c1nccc2,TP -O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-],TP -ClC(C(=O)C(Cl)(Cl)Cl)Cl,TP -O=NN(C(=O)N)CCC(=O)O,TP -OCc1ccc(cc1)OC,TN -Oc1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,TP -Brc1ccc(cc1)C(=O)/C=C/c1ccccc1,TN -Sc1ccc(cc1)[N+](=O)[O-],TP -N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N,TP -COc1ccc(cc1N)[N+](=O)[O-],TP -O[C@@H]1[C@@H](O)C[C@@](C[C@H]1O)(O)C(=O)O,TN -BrC(=C)C(=O)O,FP -CN1CC(O)c2c3C1Cc1ccccc1-c3c1c(c2)OCO1,TP -Nc1cc(N)c(cc1N=Nc1cccnc1)C,TP -CCCCOP(=O)(Oc1ccccc1)OCCCC,TN -OCCC(C)C,TN -Nc1ccc(cc1)N=Nc1ccccc1,TP -OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,TP -Nc1nc(N)c2c(n1)nc[nH]2,TN -N#Cc1ccccc1[N+](=O)[O-],FP -OC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,TN -OC(=O)/C=C/c1ccccc1[N+](=O)[O-],FP +CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C)C(=O)C,FP +COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP +CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,TP +OC(=O)Cc1ccc(cc1)NC(=O)C,TN +CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,FN +COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP +Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,FP +Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl,TN +O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2[N+](=O)[O-])cccc1,TP +CN(c1ccc(cc1)N=Nc1ccccc1C(=O)O)C,TP +Cc1ccc2c(c1)ccc1c2cc2ccccc2c1,TP +[O-][N+](=O)c1cc2c3ccccc3sc2c2c1cccc2,TP +CCOC(=O)CNC(=O)C=[N+]=[N-],FN +CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F,TN +CNC[C@H](c1ccc(c(c1)O)O)O.Cl,TN +Cc1ccc2c(c1)cccc2C,FP +C/C=C/C(=O)O[C@H]1C[C@H]2[C@]3([C@]1(C)[C@@]1(C)CC(=O)C(=C[C@@H]1O2)C)CO3,TN +CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O,TN +CC(O)(C)C,NA +COc1cc(ccc1N)c1ccc(c(c1)OC)N,TP +OC(=O)Cc1cccc2c1cccc2,FP +[O-][N+](=O)c1ccc2c(c1)cn[nH]2,TP +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,TN +CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C,TP +O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F,TP +CCOC(=O)OCC,TN +C=CCNCC=C,TN +O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C,TP +NC(=N)NC(=O)c1nc(Cl)c(nc1N)N,NA +Clc1ccc(cn1)Cl,TN +Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,TN +OCC(COP(=O)(O)O)O,TN +ClCCN(c1ccc2c(c1)oc(c2)[N+](=O)[O-])CCCl,TP +CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2,TN +C=CCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,TP +OOC(C)(C)C,FN +C[N+](CC1OC1)(C)C,TP +OS(=O)(=O)c1cc2cc(c(c(c2c(c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)O)N)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)S(=O)(=O)O.[Na+].[Na+],TP +[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],TN +COC(=O)CCl,TN +Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,TN +Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F,TP +CC(=O)OC1C(OC2OC(C)C(C(C2O)OC(=O)C)O)C(OC(=O)C2CCC3C(C2)OC2(C43CO4)OCC(C(C2)OC(=O)/C=C/c2ccccc2)C)OC(C1O)C,TN +CCOc1ccccc1[N+](=O)[O-],FN +CC(=O)Nc1ccc(cc1)Oc1ccccc1,TP +COC(=O)C=C,TN Nc1ccc(c2c1cccc2)S(=O)(=O)O,TN -CCOC(=O)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2C=C,TN -CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC,TN -CCCCON(C(=O)c1ccc(cc1)C)OC(=O)C,TP -C/C=C(/C=O)\Cl,TP -OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl,TN -OC(=O)CCC(=O)CC(=O)C,TN -ClC(C1=C(Cl)C(=O)OC1)Cl,TP -O=C(C(=C)C)OCCCCOC(=O)C(=C)C,TN -CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,TN -CCN(c1ccc(cc1)C(=C1C=CC(=[N+](CC)CC)C=C1)c1ccccc1)CC,TP -NCCNCCN,FP -COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN -N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1,TP -c1ccc2c(c1)[nH]nn2,FN -CC(=O)/C=C\c1ccc2c(c1)OCO2,TN -O=NN(C(=O)c1n(C)cnc1N(C(=O)OC(C)(C)C)C)C,TP -Cc1ccc2c(c1)c1cc3ccccc3cc1cc2,TP -Fc1ccc(cc1)C(=O)/C=C/c1ccccc1,TN -O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,TP -COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O,TP -C=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,TN -OCCc1ccccc1,FP -CCC=O,TN -O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2,FN -OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3,TP -ClCC[N+](C)(C)C,TN -COC(=O)c1ccccc1NC,TN -CCOc1cccc(c1)[N+](=O)[O-],FP -FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F,TP -CC(COC(=O)C(=C)C)O,TN -ONc1ccc2c(n1)n1cccc(c1n2)C,TP -COc1cc(C=O)c(cc1OC)OC,TN -COc1nsc2c1cccc2OCC1CO1,TP -Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N,TN -OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4,TP -Cc1cscc1,NA -CN(C#N)C,NA -CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,TN -COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC,TP -CCOC1=CC(=O)C(=CC1=O)NC(=O)C,FN -BrC(C(Br)(Br)Br)Br,NA -CNC(=O)Nc1ccccc1,TN -Cc1cc(C)c(c(c1N)C)N,TP -CCNc1nc(NC(C)C)nc(n1)O,TN -C[C@H](CCl)O,FN -Nc1ccc2-c3c4c(-c2c1)cccc4ccc3,TP -[O-][N+](=O)CCO,FN -COc1ccc(c(c1)O)C(=O)c1ccccc1,FP -OC(=O)c1ccccc1C(=O)O,TN -CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C,TP -[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCC=C2,TP -Nc1sc2c(-c3cccnc3CC2(C)C)n1,TP -CCCC[C@H](COC(=O)C=C)CC,TN -Oc1ccccc1/C=N/c1snc2c1cccc2,FP -CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,TP -Oc1cccc(c1)Nc1ccccc1,FP -CCN(C(=S)SCC(=C)Cl)CC,FN -Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O,TN +CNS(=O)(=O)c1ccc(cc1)NC(=O)C,TN +CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,TN +C=C[C@H](c1ccc2c(c1)OCO2)O,TN +O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N,TN +CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,TN +COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC,FP +O=C(c1cccc2c1nccc2)OCc1ccccc1,TN +Cc1cc(O)c2c(c1)C(=O)C13C4(C2=O)C(=O)C2C(C1C1C(C3C(=O)C34C(=O)c4c(O)cc(cc4C(=O)C213)C)C)C,TN +CC(=O)c1ccc([nH]1)[N+](=O)[O-],TP +Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cccc2,TN +Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,TP +O=C=Nc1ccc(c(c1)N=C=O)C,TP +C/C=C/c1cc(OC)c(cc1OC)OC,TP +OC(=O)Cc1ccccc1Cl,TN +COC(=O)c1ccccc1O,FN +CCCCC/C(=C\c1ccccc1)/C=O,TN +NC(=O)c1ccccc1,TN +COc1ccc(cc1)CNC(=O)C(Br)C,TP +O=C1NS(=O)(=O)c2c1cccc2,TN +C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C,TN +COP(=O)(O)O,TN +Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,FP +O=c1n(/N=C/c2ccccc2)nnc2c1[nH]c1c2cccc1,TP +CCCN=NC(OO)(C)C,TP +c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1,TP +O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br,TN +OCCC#N,TN +O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C,TP +CNC(=O)O/N=C\C(SC)(C)C,TN +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cc(cc2)O,TP +OCC1OC(OC23C=C(C)C4(C(C3C(=O)C(C2)(C)C)(C)O)CC4)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,TP +Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],TP +[O-][N+](=O)c1cccc(c1N)N,TP +OC(=O)c1ccc(cc1Cl)S(=O)(=O)C,TN +ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl,TN +CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,TN +Fc1ccc2c(c1)c1ncccc1cc2,TP +O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C,NA +CCCC[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H](CCCC)CC)CC,TN +CN[C@@H](C(=O)N([C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[C@H](c1ccc(cc1)O)C(=O)N)CC(=O)O,TN +Nc1cccc(c1)[N+](=O)[O-],TP +CC[C@@H](NCCN[C@@H](CO)CC)CO,TN +OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O,TP +NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],TP 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+OC[C@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)OC3,TN +Cc1cc2c(c3c1cccc3)ccc1c2cccc1,TP +C/C=C/c1ccc2c(c1)OCO2,TN +Cc1ccc(cc1)[C@H]1OC1,TP +CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CCCCC)c(c(c1)O)C(=O)O,TN +C1CC[C@H]2[C@@H](C1)O2,FN +NC(C(=O)O)CSC(C(Cl)Cl)(F)F,TN +CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,TN +CNCCCC(=O)O,TN +Cc1ccccc1C.Cc1cccc(c1)C.Cc1ccc(cc1)C,TN +CC1(OC1)c1ccc(cc1)c1ccccc1,TP +O=Nn1cc(c2c1cccc2)C[C@@H](C(=O)O)O,TP +C[C@H](C(=O)NCc1ccc(cc1)Cl)Br,TP +COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP +ClC(=C)C=O,TP +[O-][N+](=O)C(C(O)C)C,TN +c1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,TP +CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,TN +[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,TN +OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O,TN +O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1,FN +OC(=O)C1NCc2c(C1)c1ccccc1[nH]2,TN +O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O,FN +O=CC1=CC(C)C2C(C(C1C=O)O)CC(C2)(C)C,FP +N#Cc1cccc(c1)C#N,TN +CCc1cc(N)cc(c1Cc1c(C)cc(cc1CC)N)C,FP +COc1nsc2c1ccc(c2)N,TP 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-Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,TN -COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,TP -CCCCCCCC/C=C/CCCCCCCC(=O)O,TN -CN(C(=S)SNCCNSC(=S)N(C)C)C,NA -CCOC(=O)C1C(C1(C)C)C=C(C)C,TN -Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1,TP -O/N=C/C1N(CCC[n+]2ccc(cc2)C(=O)N)C=CN1C,TN -Nc1ccc2c(c1)s[nH]c2=O,FP -CNC(=O)c1cccc(c1)NCC(=O)NCCc1ccc(c(c1)OC)OC,FP -OCC#N,NA -Nc1ccc(cc1)Oc1ccc(c(c1)N)N,TP -OC(=O)[C@@H]1CSCN1,TN -Cc1cnc2c(n1)cccc2,FP -O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2CN(CCc3c1[nH]c1c3cccc1)CC(C2)(O)CC)C(=O)OC,TN -OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C,FP -COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,TP -Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C,TP -C=CCCC1CO1,TP -COc1cc2C(=O)CCc2c2c1c1ccccc1cc2,TP -OCC1CCCO1,TN -OCC1OC(Oc2ccc(cc2)N=Nc2ccc(cc2)N(C)C)C(C(C1O)O)O,FP -CCN([N+](=NO)[O-])CC,NA -Cc1ccc2c3c1ccc1c3c(c2=O)ccc1,TP -CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP -CCOP(=O)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,FN -CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C,TN 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+[O-][N+](=O)[C@@H](CC)C,TN +Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,TP +CC(=C)C(=O)OC(C)(C)C,TN +C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C,FN +C=CCOC(=O)c1ccccc1C(=O)OCC=C,TN +[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],TP +CN(C)C,TN +OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN,TP +c1ccc2c(n1)c1ccc3c(c1cc2)cccn3,TP +CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC,TP +CCOc1nc(NC)nc(n1)N,TN +COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O,TP +Cc1cccc2c1cc1ccc3c(c1n2)cccc3,TP +Cc1n[nH]c(=O)[nH]c1=O,FP +O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,TN +c1ccc2c(c1)cc1c(c2)c2cnccc2cc1,TP +NC(C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,TP +Clc1ccc(cc1)[N+](=O)[O-],TP +CCOC(=O)N(N=O)CC,TP +OC(=O)Cc1ccc(cc1)N,TP +ClCCN(CCCl)CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,TP +Clc1ccc(c(c1)[N+](=O)[O-])C,TN +Cc1ccc2c(c1)ccc1c2cccc1,TP +Nc1nc(N)c2c(n1)[nH]cn2,FP +COc1ccc2c(c1)oc(=O)cc2CBr,TN +COC(=O)C1=C(C)C(OC1=O)C(C)C,FN +OC1CC[N+](CC1)(C)C.[Cl-],TN +OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C(=C\C)/C(=O)OC)/C)/C)/C,TP +Fc1cnc2c(c1)c(N)ccc2,FN OCCCCO,TN -Cc1nc2c(nc1C)c(C)cc1c2nc(n1C)N,TP -COP(=S)(OC)Cl,NA -O=C(c1ccc(cc1)Cl)NCOC(=O)C,TN -[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-],TP -COc1cccc(c1O)C=O,TN -[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2,TP -OCCc1c[nH]c2c1cccc2CC,TN -CC12OOC2(C)c2c(O1)cccc2,TP -COC(=O)c1ccccc1N,TN -[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1,TP -O=Cc1ccc(cc1)[N+](=O)[O-],TP -Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1,TN -ICI,NA -CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,TP -N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C,TP -ClC([C@@H](c1ccccc1Cl)c1ccc(cc1)Cl)Cl,TN -BrC(C1=C(Br)C(=O)OC1O)Br,TP -CC(=O)Nc1cccc(c1C(=O)O)N,TP -OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2,TP -CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CCCCC)c(c(c1)O)C(=O)O,TN -C/C=C\C=O,TP -OC1C(O)c2ccc3c4c2c2=C1c1ccccc1-c2cc4ccc3,FP -OC(=O)/C=C/c1ccc(c(c1)O)O,TN -Fc1cnc2c(c1)c(F)ccc2,FP -N#CCCC(=O)CCc1ccc(cc1)C(=O)O,FN -CCCCCl,TN -NNCCO,FN +CC(=O)OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C,FP +CC(=C)OC(=O)C,TN +C/C=N\O,FN +CC(=O)OC1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,TP +CCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,TP +CCC[C@H](C[C@H]([C@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCC[C@@H](C[C@@H]([C@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,TN +CCCCCCCCCCCCS,TN +CCOc1ccccc1N,FP +N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,TN +OC(=O)/C=C\C(=O)O,TN +Cc1cc(C)c(c(c1)C)N,TP +Nc1cccc(c1)S(=O)(=O)O,TN +O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1,TP +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,FN +CCN1CCNC(=O)C1=O,NA +Clc1ccc(c(c1)Cl)[N+](=O)[O-],TP +OC(=O)CCC(=O)O,TN COc1cc(cc(c1O)OC)C(=O)C,TN -N#Cc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP -ClC(C[C@@H]1OC1)(Cl)Cl,TP -CC(=O)OC=C,TN -OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O,TN -C1CCc2c(C1)ccc1c2cc2-c3ccccc3CCc2c1,TP -[O-][N+](=O)c1cccc(c1N)C,TP -ClCC12C(Cl)C(C(C2(CCl)CCl)CC1(Cl)Cl)Cl,TN -C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C,TN -CCCN(CCCC(=O)O)N=O,TP -OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C,TP -CCCCO,TN -ICCc1ccccc1,TN -O=NN(C(=O)O/N=C(\SC)/C)C,TP -O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl,TP -ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl,TN -CCCCCCCCSCN1C=CN(C1)C,TN -O1C2C1c1cccc3c1-c1c2cccc1C1C3O1,TP -O=S1(=O)CC=CC1,NA -CCCCCCC=C,TN +[O-][n+]1ncc2c(c1)cccc2,TN +Cc1ccco1,TN +OC(=O)C(Cc1ccc(c(c1)O)O)(N)C,TN +ClC([N+](=O)[O-])(Cl)Cl,TP +Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,TP +COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cccc2,TP +Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,TN +O/N=C/c1ccncc1,TN +O=C(N[C@H](C(=O)NCC(=O)O)CS/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/Cl)CC[C@@H](C(=O)O)N,TP +O=C(C1=C(C)OCCS1)Nc1ccccc1,TN +O/N=C(/c1ccccc1)\N,TP +CCCCCCCCCCCCN(N=O)C,TP +O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C,TN +[O-][N+](=O)NC(=N)NC,FP +Oc1ccc2c(c1)cccc2,FP +Nc1ccc(c(c1Cl)Cl)Cl,TN +OC1C2=C(C)C3(C(C(=O)C2=CC1(C)C)(C)O)CC3,TP +COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C,TN +CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C,FP +CC(COS(=O)(=O)c1ccccc1)C,FN +OC(=O)[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,TP +OCC(CBr)(Br)C,FP +Clc1ccc(cc1)CNC1CCCC1,TN +CCCON(C(=O)c1ccccc1)OC(=O)C,TP +COC(=O)c1ccccc1C(=O)OC,TN +CCCCCCC(=O)OCC,TN +O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],TN +Nc1ccc2c(c1)c(Cl)ns2,TP +C=CC(=O)OCCCCOC(=O)C=C,TN +OC[C@H]1O[C@@H](Oc2ccc(c3c2C(=O)c2ccccc2C3=O)O)[C@@H]([C@H]([C@@H]1O)O)O,TP +OCC1OC(O)C(C(C1O)O)NC(=O)N(N=O)C,TP +CCOC(=O)C,TN +c1ccc2c(c1)ccc1c2c2CCCc2cc1,FN +c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3,TP +CN(CCOC(=O)C(=C)C)C,FN +c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2,TP +O=Nc1ccc(cc1C(C)(C)C)c1ccccc1,TP +O=C1C=CC(=O)C(=C1)C(C)(C)C,FN +COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)C(=O)OC)O)C,NA +Cc1cc(C)c2c(n1)cc(c(c2)C)N,TP +Cc1cnc2c(n1)c1nc(n(c1c(c2C)C)C)N,TP +Oc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,TP +[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC,TP +OC(=O)CN=N#N,FP +Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C,TP +OC[C@@H](CI)O,FN 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+C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C,TN +Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,TP +NN(c1ccc(cc1)C)c1ccc(cc1)C,TP +FC(c1ccccc1)(F)F,TN +O=c1cn[nH]c(=O)[nH]1.OCCNCCO,TP +COc1ccc(c(c1)C)N,TP +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N,FN +CCCC[C@H](COC(=O)CCCCC(=O)O)CC,TN +[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C,TN +c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,TP COc1ccc(cc1)N=O,TP -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,FP -N#CCCCCC#N,TN -COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,FN -ONc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,TP -COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP -COc1ccc2c3c1cccc3OC(=C2)[N+](=O)[O-],TP -[O-][N+](=O)c1cc[n+](c2c1cccc2)[O-],TP -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,TN -CC(OC[C@@H]1OC1)C,TP -Cc1ccccc1Cl,TN -O=C1OC2=CCO[C@H](C2=C1)O,NA -O=C=Nc1ccc(cc1)N=C=O,FP -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,FN -CCCCOCCOCCOCCCC,TN -C=Cc1ccccn1,TN -CN(CCOC(=O)C(=C)C)C,FN -ClCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCl,TP -COc1cccc2c1C1(C)OOC1(O2)C,TP 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+CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,TN +C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C,NA +Cc1cccc2c1cc1ccc3c(c1c2)cccc3,TP +OCc1c2ccccc2cc2c1cccc2,TP +Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O,FP +O=C1c2cc(ccc2-c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-],TP +O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,NA +c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3,TP +CNc1c(C)cc2c(c1N)cccn2,FP +ClCC(=O)c1ccc(cc1)NC(=O)C,TP +OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C,TN +Nc1ccc(c(c1)S(=O)(=O)O)N,TN +COc1cc(OC)[nH]c(=O)n1,TN +CC(=O)NC1=NC(=NOC1)c1ccc(o1)[N+](=O)[O-],TP +OC(=O)Cn1cncn1,TN +[O-][N+](=O)c1cccc(c1O)c1ccccc1,FP +Cc1nc(N)nc(n1)N,TN +OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,TN +ClCc1ccc(cc1)OC,FP +CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C,TP +Oc1ccc(cc1Sc1cc(Cl)ccc1O)Cl,TN +O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2,FN +[O-][N+](=O)c1cccc2c1ccc1c2c(ccc1)[N+](=O)[O-],TP +Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,TP +c1ccc2c(c1)cccc2,FP +CC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,TP +C=Cc1cccc(c1)C.C=Cc1ccc(cc1)C,TN +OC(=O)c1c(C(=O)O)c(Br)c(c(c1Br)Br)Br,TN +Oc1c2-c3ccccc3-c3c2c2c4c1cccc4ccc2cc3,FP +C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,TN +CCC(=O)Nc1snc2c1cc(C)cc2,FP +[O-][N+](=O)c1ccc2-c3cc4CCCCc4cc3CCc2c1,TP +CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,TP +OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N.Cl,TN +CS(=O)(=O)OCCCCOS(=O)(=O)C,TP +O1C[C@H]1c1ccc(cc1)c1ccccc1,TP +O=Cc1c2ccccc2cc2c1cccc2,FP +OC(=O)C1CC(N(C1(C)C)O)(C)C,TN +[O-][N+](=O)c1cccc2c1nc1ccccc1n2,TP +CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O,NA +CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1,TN +[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1,TP +CCc1ccc2-c3c(-c4c2c1ccc4)cccc3,FP +c1ccc2c(c1)ccc1c2nccc1,TP +ClC(=O)OCC1c2ccccc2-c2c1cccc2,TP +CC(C(C)(C)C)OP(=O)(F)C,TN +CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C,TN +CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1,TN +CC/C=C/C=O,FN +CC(Br)Br,NA C[C@H]1CN1,NA -Oc1ccnc2c1cccc2,FP -[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-],TP -O=C(N[C@H](C(=O)NCC(=O)O)CS/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/Cl)CC[C@@H](C(=O)O)N,TP -CC(=O)Nc1ccc(cc1)S(=O)(=O)N,TN -CC(=O)Nc1snc2c1cc(Cl)cc2Cl,TN -Oc1cccc2c1c1c(cc2)[nH]c2c1c1ccccc1cc2,FP -CC(CCC[C@H]([C@@H]1CC[C@H]2[C@@]1(C)CCC/C/2=C/C=C\1/C[C@@H](O)CCC1=C)C)C,TN -CCOCCOCC,FN -O=C(/C=C/c1ccc(o1)[N+](=O)[O-])N/N=C/c1ccc(o1)[N+](=O)[O-],TP -CCCCCC(/C=C/C=O)O,TN -OCCN(c1ccc(c(c1)[N+](=O)[O-])NC)CCO,TP -CCOc1ccc(cc1)NO,TP -CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC,TN -O=C1C[C@H]2C([C@]1(C)CC2)(C)C,TN -O=C([C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,TP -O=C1C(=O)c2c3c1cccc3ccc2,FN -CC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,TN -c1ccc2c(c1)nc1c(c2)cccc1,TP -OC1c2ccccc2-c2c(C1O)c1ccccc1cc2,FP -ClCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCl,TP -Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,TP -Nc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],TP -OCNc1ncnc2c1ncn2C1OC(C(C1O)O)CO,FN -CNC[C@H](c1cccc(c1)O)O,TN -NC(C(=O)O)CSC(C(Cl)Cl)(F)F,TN -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,TN -COc1ccc2c(c1)nc([nH]2)N,FP -CCC1c2ccc(cc2C(=C1c1ccc(cc1)O)C)O,TN -[O-][N+](=O)c1ccc(cc1)c1ccccc1,TP -OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,TP -OC1C2=C(C)C3(C(C(=O)C2=CC1(C)C)(C)O)CC3,TP -NC(C(=O)O)CCS/C(=C/Cl)/Cl,FN -CCOC(=O)C[n+]1csc2c1cccc2,TN -[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3,FP -CCOC(=O)OCC,TN -NCCc1c[nH]c2c1cc(O)cc2,TN -OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C,TN -O=C(C(Cc1c[nH]cn1)NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc1ccccc1)NC(C(C(C1CC1)O)O)CC1CCCCC1,TN -O=NN1CCCN(CC1)N=O,TP +C=CC(=O)NCCC[N+](C)(C)C,TN +CCOC(=O)CNC(=O)C(Br)(C)C,TN +Brc1ccc(cc1)[N+](=O)[O-],TP +CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F,TP +ClCC(CCl)(CCl)CCl,NA +O=C1OC(=O)c2c1cc(cc2)C(=O)O,TN +CC(C(=O)NCc1ccccc1)Br,TP +Cc1c(NC)ccc2c1nccn2,TP +Oc1ccc(cc1)C(c1ccccc1)(C)C,TN +OCc1ccccc1N=Nc1ccc(cc1)N(C)C,TP +O=NN(CC1(O)CCC(C(C1O)O)O)CC(=O)O,TN +Clc1cccc(c1)C(F)(F)F,TN 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+CCC(=O)OCc1cccc(c1)[N+](=O)[O-],FP +CCc1ccccc1O,TN +NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,TN +Cc1cc2ncccc2c2c1n(C)c(n2)N,TP +O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C,TP +O/N=C/C(=O)Nc1ccccc1,TN +Nc1cc(C(C)C)c(c(c1)[N+](=O)[O-])N,FP +CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O,TN +CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,TP +Fc1c(N)cc(c(c1Cl)F)Cl,TN +COS(=O)(=O)C,TP +Oc1nc(O)nc(c1)C(=O)O,TN +[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,TP +CC([N+](=O)[O-])C,FN +CC[n+]1c2ccccc2nc2c1cccc2.CCOS(=O)(=O)O,TP C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,TP -COc1cccc2c1OC1(C2(C)OO1)C,TP -CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C,TP -COC(=O)[C@@]12O[C@@]2(CC)[C@@](NC1=O)(C)O,TP -ONc1nc2c(n1C)ccc1c2cccn1,TP -Oc1ccc2c(n1)cccc2,FP -Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,TP -Cc1ccc(c(c1)O)N,TP -Nc1[nH]cnc2-c1ncn2,TP -Cc1ccc(c(c1)N)N,TP -c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5,TP -C=CC(=O)OCCCCOC(=O)C=C,TN -O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C,TN -C=C[C@H](c1ccc2c(c1)OCO2)O,TN -ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC,TP -CC(=O)ON(c1ccccc1C)C(=O)C,FP -OCP(CO)(CO)CO,NA -OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3N4CC(CC3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,TN -COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C,TP -NC(=O)NCC(=O)O,FP -CNCCO,TN -CCN(S(=O)(=O)c1ccc(cc1)N)CC,FP -OCc1ccc2c3c1Sc1cc(Cl)ccc1-c3nn2CC[N+](CC)(CC)[O-],TP -C/C=C\c1ccc(c(c1)OC)O,TN -CCN(CC)N,TN -OC1C(O)C(Oc2ccc3c(c2)c2ccc4c5c2c(c3)ccc5ccc4)OC(C1O)C(=O)O,TN -O=S1(=O)CCCCO1,TP -ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1,TN -OCC(N[C@@H]1C[C@](O)(CO)[C@@H]([C@H]([C@@H]1O)O)O)CO,FP -c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,FN -C[C@@H]1O[C@@H](C)O[C@H](C1)OC(=O)C,FN -ClC(=C1C=CC(=O)O1)Cl,TP -CC(NCC(c1ccc(c(c1)O)O)O)C,TN -[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl,TP -ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl,TN -CCSCC[C@@H](C(=O)O)N,TN -c1cc2ccc3c4c2c(c1)ccc4cc1c3CC[C@@H]2[C@H]1O2,TP -COC1OC(=O)C(=C1C(Cl)Cl)Cl,TP -ClC1CCN(CC1)N=O,TP -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,TP -ONc1[nH]cnc2-c1ncn2,TP -CCOC(=O)c1ccccc1C(=O)OCC,TN -CN(CCCNc1c2ccccc2nc2c1c(ccc2Cl)[N+](=O)[O-])C,TP -c1ccc2c(c1)cc1c3c2cnc2c3c(cc1)ccc2,TP -Nc1nc(N)nc(n1)Cl,TN -Nc1cccc2c1cccc2,TP -[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-],TP -ClC(=O)OCc1ccccc1,TN -COC1=C(OC)C(=O)C(=CC1=O)C,TN -Brc1ccc2c(c1)c(N)c1c(n2)cccc1,TP -C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC,TN -[O-][N+](=O)c1cc2cccc3-c4c(-c(c1)c23)cccc4,TP -[O-][N+](=O)C1CCCC1,FN +c1cccs1,TN +CC(CC(=O)CC(C)C)C,TN +Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1,TP +Clc1cc(Cl)c(cc1Cl)Cl,TN +C=CCc1ccc(c(c1)O)O,FN +CCCC[C@H](COCCC#N)CC,TN +Nc1ccc(cc1)c1ccc(cc1[N+](=O)[O-])N,TP +[O-][N+](=O)c1ccc2c(c1)n[nH]c2,TP +COC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,TN +Nc1ccc(cc1)/N=N/c1ccccc1,TP +O=c1ccc2c(o1)c1ccoc1cc2,TN +Nc1ccc(cc1)CCc1ccccc1,TP +CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC,TP +[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-],TP +CCCCCCCCCCSCn1cc[n+](c1)C,FN +O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,TN +CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1,TP +OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O,TN +CCOC(=O)C[n+]1csc2c1cccc2,TN +O=CC1=CC2CC(CC2C2(C1(C=O)C2)C)(C)C,TP +Oc1ncc2c3c1ccc1c3c(cc2)ccc1,FP +COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,FP +Nc1sc2c(n1)c(C)ccc2,FP +ClC(c1ccccc1)Cl,FN +CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2.Cl,TN +O=Nc1ccc(cc1)C(=O)C,TP +CCOP(=O)(O/C(=C/Br)/c1ccc(cc1Cl)Cl)OCC,TN +O=NN1CC[C@H](C1)O,TP +CC(c1ccc(cc1)OC[C@@H]1OC1)(C)C,TP +Nc1ccc2c(c1)nc1c(c2)cccc1,TP +[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+],TN +NC1=C(Cl)C(=O)c2c(C1=O)cccc2,FP CC(c1ccc2c(c1)ccc1c2cccc1C)C,FP -CNC(=O)ON(C(=O)NC)C(=O)C,FN -O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](CCC(=O)O)C)C)C,TN -ClCCN(c1cnc(nc1O)O)CCCl,FN -CCCCCCCCCCCCCO,TN -NNc1nncc2c1cncc2,TP -CC(COC(=O)Cc1ccccc1)C,TN -CCCCCCCCCCCl,TN -[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1,TP -CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,TN -O=C1CCC(=O)N1c1ccc(c(c1)Cl)Cl,TN 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+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C,TP +CNc1ccccc1,FP +CCN([N+](=O)[O-])CCO[N+](=O)[O-],TP +OCNC(=O)NCO,NA +CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC,TN +CC(OC[C@@H]1OC1)(C)C,TP +Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,TN +CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C,TP +C=CCOC(=O)c1ccccc1N,TN +CCNC(=S)NCC,FP +Fc1cc2cccnc2c2c1nccc2,TP +COCCc1ccc(cc1)OCC(CNC(C)C)O,TN +Oc1cccc2c1C(=O)c1c(C2)cccc1O,FP +NC(=O)NO,FN +[O-][N+](=O)c1ccc2c(c1)sc1c2cccc1,TP +CC(=O)Nc1cccc2c1nccc2,TP +OC(=O)[C@]1(C)CCC[C@@]2(C1CC[C@]13C2CC[C@@](C3)(C(=O)C1)C)C,TN +O=C1NCCN1c1ncc(s1)[N+](=O)[O-],TP +NC(=O)NCC=C,FN +c1ccc2-c3c(Cc2c1)cccc3,FP +[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-],TP +C1C[N@@]2CC[N@]1CC2,TN +CCOC(=O)N(C)C,TP +CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,TN +CCC(COC(=O)c1ccccc1C(=O)O)CCC(O)C,TN O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N,FP -Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O,TP -CCCCCC,TN -[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],TP -ClCc1ccc2-c3c4c(-c2c1)cccc4ccc3,TP -OCC(Cl)Cl,NA -CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3,TP -CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C,TP -CC(=O)Nc1nc2c(n1C)ccc1c2cccn1,TP -CC1=CC(=O)CC(C1)(C)C,TN -OC(=O)CC[C@@H](C(=O)O)N,TN -ClCCN(P1(=O)OCCCN1CCCl)CCCl,TP -O=Cc1ccc2-c1cocc2COC(=O)C,TP +O[C@H]1O[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C,FN +Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O,TN +CN(CCCNc1c2ccccc2nc2c1c(ccc2N(C)C)[N+](=O)[O-])C,TP +OS(=O)(=O)Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,FP +Cc1cc(O)c(c(=O)o1)C(=O)C.[Na+],NA +[O-][N+](=O)c1cccc2c1snc2Cl,TP +COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2,FN +CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1,FN +O=S1(=O)c2cc3ccccc3c3c2c2c1cccc2cc3,TP +NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1,TN +O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1,TN +Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C,TN +COc1cc(O)nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC.[Na+],TN +C[n+]1cccc(c1)C(=O)O,TN +OC(=O)c1ccc(cc1)N,TN 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-Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-],TP -ClCc1ccccc1CCl,FP -Cn1cnc(c1c1ccccc1)[N+](=O)[O-],FP -Cc1cc2-c3ccccc3Cc2cc1C,FP -O=Nc1ccc2-c3c(Cc2c1)cccc3,FN -Cc1ccc2c(c1Nc1ccccc1)C(=O)c1c(C2=O)cccc1,TP -Nc1ccc(cc1)Oc1ccc(cc1)N,TP -OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)O)C,FN -Cc1ccc(cc1)[C@H]1OC1,TP -N=C1CCC(=N)c2c1c(O)c1c(c2O)cccc1,TP -c1cc[n+]2c(-c3cccc[n+]3CC2)c1,FP -OC(=O)c1cccnc1,TN -Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl,TP -OC1C(O)c2cccc3c2c2c1cc1ccccc1c2cc3,TP -NC(C(=O)O)CS/C=C/Cl,FN -Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3,TP -O=c1[nH][nH]c(=O)c2c1cccc2,TN -[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1,TP -CC1=C[C@@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1,TP -Oc1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,TP -C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C,TP -c1ccc2c(c1)Sc1c(N2)cccc1,TN -c1ccc2-c3c4c(-c2c1)ccc1c4c(cc3)C=C1,TP -CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,FN -c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1,TP -Brc1ccc(cc1)[N+](=O)[O-],TP -ClCCCl,NA 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-Cc1c2C3NC3c3c(-c2c(c2c1cccc2)C)cccc3,TP -O=c1ccc2c(o1)cccc2,FN -Clc1nncc2c1cccn2,FP -CCN(C(=O)N(C)C)N=O,TP -O=NN1CCCCCCCCCCCC1,TP -Nc1cc([N+](=O)[O-])c(c(c1C)C)N,TP -O=NN(Cc1ccc(cc1)C)C,FP -O=Nc1cc(ccc1C)[N+](=O)[O-],TP -Cc1cccc(c1N)C,TP -Cc1cccc(c1N)C,FP -[O-][N+](=O)c1ccc(c(c1)C)N,TP -Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C,TN -CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N,TP -NNc1ccccc1,TP -O=C1c2ccccc2CCc2c1cccc2,FP -CC(N)(C)C,NA -O=C1C=CC(=O)O1,FP -c1cc2ccc3c4c2c(c1)ccc4cc1c3cco1,TP -Cc1cccc2c1nccc2,TP -CCCC[C@@H](COC(=O)c1cccc(c1)C(=O)OC[C@H](CCCC)CC)CC,TN -O1CC1Oc1ccccc1,FN -Oc1ccc(c(c1)C(C)(C)C)O,TN -COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1O)[N+](C)(C)CC4,FP -CC/C=C/C=C/C=C/C=C/OCC(CO)O,TP -O=Nc1cccc(c1)c1ccccc1,TP -ClCCC(=O)N(c1snc2c1cccc2)CC,FN -OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1CCC2,TP -CC(c1c(C)n(n(c1=O)c1ccccc1)C)C,FP -S(Cc1ccccc1)SCc1ccccc1,FN -Nc1cc2nc3cc(N)c(cc3cc2cc1C)C,TP -[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCCC2,TP -OCCNC(=O)N(CCCl)N=O,TP -[CH2-][N+](=O)[O-],TN 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-[O-][N+](=O)c1cccc2c1oc1c2cccc1,TP +CCCCC#N,TN +[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O,FP +OC1C(O)C(O)COC1N(c1ccc(cc1)C)N=O,TP COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,TP -ClC(=O)c1ccc(cc1)[N+](=O)[O-],TP -OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,TN -O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,TN -O=Cc1ccccc1O,TN -OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O,TP -CCOc1cccc(c1)N,TP +N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N,TP +O=C1c2ccc3c(c2C(=O)c2c1c1sc(nc1cc2)c1ccccc1)sc(n3)c1ccccc1,FP +CC/N=[N+](/CC)\[O-],TN +C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,TN +O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1,FP +O=C1c2ccccc2-c2c1ccc1c2cccc1,FN +Clc1ccc2c(c1)c1ccccc1o2,FN +c1ccc2c(c1)c1ccc3c4c1c(c2)sc4ccc3,TP +COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N,FP +CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+],TP +CN([N+](=O)[O-])C,TP +CN1C=CN(C1/C=N/O)CCOCC#C,TN +CC1(OC1)c1ccc(cc1)Br,TN +O[C@@H]1OC(=O)C(=C1Cl)Cl,TP +CCN(c1ccc(cc1)N=Nc1cccnc1)CC,TN +CCC(C)C,TN +Cc1ccc(c2c1ccc1c2cccc1)C,TP +C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC,FN +C[C@H](C(=O)NCC(=O)O)S,FP +COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1,TP +Brc1ccccc1c1ccccc1,FP +c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,TP +Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C,TN +c1ccc(cc1)c1ccccc1c1ccccc1,FP +Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP +CC1OC(C)OC(OC(O1)C)C,NA +CC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP +COc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP +CC(COC(=O)C(=C)C)O,TN +OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4,TP +OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F,TN +O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C,TN +OC[C@@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@@]3([C@@]2(C)[C@H](O)[C@H]1O)OC3,TN +Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2,TP +O=NN1CCCCCC1,TP +Cn1c(O)nc(nc1=O)NC(C)(C)C,TN +O[C@@H]1CC[C@]2([C@H](C1)CC(=O)[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,TN 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+Oc1ccc2c(c1)nc([nH]2)N,FN +Nc1cccc2c1cccc2,TP +CCC(=O)C(=O)C,FP +OC1C=Cc2c(C1O)ccc1c2cccc1,TP +O=C(N[C@H](C(=O)O)C)COc1ccc(cc1Cl)Cl,TN +CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl,TP +OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O,TN +Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,TP +ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl,TN +CC1(CO1)C1CO1,TP +O=C/C(=C/c1ccccc1)/Br,FN +COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,FN +C[C@]12CC[C@@H](C2(C)C)C[C@@]1(C)O,TN +CN(C1CCCCC1)C,TN +CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1,FP +O=C(C(=C)C)OCCCCCOC(=O)C(=C)C,TN +CCC(OS(=O)(=O)C)C,TP +C=CCc1ccc(c(c1)OC)O,TN +COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,FN +COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,TN +O=Cc1ccc(o1)[N+](=O)[O-],TP +N#CC1C(=O)NC(=O)C1c1cccc2c1OC(O2)(F)F,TN +Nc1ccc(cc1)[N+](=O)[O-],TP +[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1,TP +O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-],TP +CC(=O)Nc1cccc(c1C)N=[N+](c1cccc(c1C)NC(=O)C)[O-],FP +Clc1cccc2c1cccn2,TP 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+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl,TP +Cc1cc(C)c2c(c1)ccc1c2cccc1,TP +OC(=O)C(Cn1cncc1)N,FN +CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O,TN +OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O,FN +CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP +ClCC[N+](C)(C)C.[Cl-],FP +O=NN1CCN(CC1)N=O,TP +COc1cccc(c1)N,TP +Nc1ccc2c(c1)cc1c(c2)cccc1,TP +O=C(O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O,TN +CCCCCCCCCCCCCCCCCC(=O)O.[Li+],TN +ClCCSCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)O)N,TP +OC(=O)CC[C@@H](C(=O)O)N.[K+],TN +O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,FP +O=CC1=CCCC2(C1(C=O)C2)C,TP +OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1,TN +COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC,TP +CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,TP +Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,TP +CCc1cccc(c1NC(=O)C)CC,FP +C[C@]12CC[C@H](CC1)C(O2)(C)C,TN +C=Cc1ccccc1C=C,TN +[O-][N+](=O)NC(=NC)NCc1cnc(s1)Cl,TN +c1ccc(cc1)/N=N/c1ccccc1,TP +OC(=O)C(Oc1ccc(cc1)[C@H]1CCCc2c1cccc2)(C)C,TN +O=C(c1csc(c1)[N+](=O)[O-])Nc1cccc(c1)[N+](=O)[O-],TP +Cc1cccc(c1)O,TN +CCOC(=O)C(=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,TN +N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O,TN +OC1C(O)C=Cc2c1ccc1c2cc2c(c1)c1C=CC(C(c1cc2)O)O,FP +COc1ccc(c(c1)OC)N.Cl,TP +ClN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,TN +OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2NC[C@@H](COc1cccc2c1cccc2)O,TN +Nc1ccnc2c1cccc2,FP +Nc1ccc(c(c1)Cl)C,TP +CN(c1ccc(cc1)N(C)C)C,FN +O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@H]3C[C@@H]3[C@@H]2[C@H](C)[C@@H]2[N@@]3C[C@H](CC2)C)C)C1)C,TN +CCCCCC/C=C\CCCCCCOC(=O)C,TN +OC[C@@H](CBr)Br,TP +CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,FN Clc1ccc(c(c1)Cl)O,TN -C[C@@H]1CN(N=O)[C@H](CN1N=O)C,TP -Clc1ccc(cc1)C(=O)Cl,FP -O=C(c1ccccc1O)OCc1ccccc1,TN -OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O,FP -ClC(=O)CCc1ccccc1,FN -Nc1ccc2c(c1)nc1c(c2N)cccc1,TP -NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,TN -CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)cccc1,TP -FC(C(F)(F)F)C(F)(F)F,NA -ClCC(CBr)(Br)C,TN -Nc1ccc(cc1)N=Nc1ccc(cc1)N,TP -O=C(Nc1ccccc1)CC(=O)C,TN -c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,TP -O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1F,TP -[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-],TP -Brc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP -ClC/C=C/CCl,TP -ONc1ccc2-c3c(Cc2c1)cccc3,TP -Cc1ccccc1Br,TN -OCCN=N#N,TP -Nc1ccc(cc1)N,TP -Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1C(=O)C)O,FP -[O-][N+](=O)c1cc(ccc1O)c1ccccc1,FP -O=NN(Cc1ccc(cc1)[N+](=O)[O-])C,TP -O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N,TP +NNc1ccccc1.Cl,TP +COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C,TP +[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3,TP +Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O,TN +Fc1cnc2c(c1)c1ncccc1cc2,TP +CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C,TN +CNC(=O)Oc1ccccc1OC(C)C,FN +Cc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)ccc2c1cccc2,TP 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-[O-][N+](=O)c1cc(ccc1N)c1ccc(c(c1)[N+](=O)[O-])N,TP +ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,TN +OS(=O)(=O)c1ccc2c(c1)c(/N=N/c1ccc(c(c1)C(=O)O)O)ccc2/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,FN +OC/C=C(\CCC=C(C)C)/C,TN +CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl,FN +CCCCCCC(COc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)OCC(CCCCCC)CCCC)CCCC,TN +Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,TP +OC(=O)c1cc(Cl)cc(c1)Cl,TN +CCCCCN(CCCCC)CCCCC,TN +NNCCO,FN +Cc1ccc(cc1)Cl,TN +COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C,TP +ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,TP +Nc1ccc2c(c1)scn2,TP +O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3,FN +O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,TN +OC(=O)[C@@H](CCl)Cl,TN +BrC[C@H]([C@H](O[P@](=O)(O[C@@H]([C@@H](CBr)Br)C)O[C@@H]([C@@H](CBr)Br)C)C)Br,TP +c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4,FN +c1ccc2c(c1)[nH]cc2,FP +CCOC(=O)N,TP +CC(=O)N,FP COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O,TP -Nc1[nH]nc(n1)N,TN -Nc1ccc2c(c1)nc1c(c2)cccc1,TP -CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2,TP -Oc1n(/N=C/c2ccc(cc2)c2ccccc2)nnc2-c1nc1c2cccc1,FP -CCCCCCCCCC,TN -CN(CCCNc1c2ccccc2nc2c1cc(cc2)[N+](=O)[O-])C,TP +ClCC(=O)c1ccccc1,TN +CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,TN +Sc1ncnc2c1[nH]cn2.O,TP +Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC,TN +CNC(=O)ONC(=O)NC,FN +CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)C)cccc3,TN +N#CC(N=NC(C#N)(C)C)(C)C,NA +Clc1cccc(c1O)Cl,TN +OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,TP +ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C,TP +Fc1cccc2c1ccc1c2nccc1,TP +Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N,TN NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,TP -O=C1CN(CCN2CC(=O)N(C(=O)C2)CN2CCOCC2)CC(=O)N1CN1CCOCC1,FN -BrC1C(Cl)C(Br)C(C(C1Br)Br)Br,NA -NCCNCCNCCNCCNCCN,TP -O=C1CCCCCO1,TN -Oc1cccc(c1)Cl,TN -Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3,TP -O=Nc1cc2OCOc2cc1O,FN -NC(=S)Nc1ccccc1,TN -NCc1cccc(c1)CN,TN -NCc1ccc(cc1)CN,TN -CCCCC/C(=C/c1ccccc1)/C=O,TN -OCCN(CC(=O)O)N=O,TP -Fc1cccc2c1ccc1-c3c4c(-c21)cccc4ccc3,TP -CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C,TN -OCCNC(=O)CSc1nc(Cl)cc(n1)Nc1c(C)cccc1C,NA -C=CCc1ccc(c(c1)O)O,FN -ClCC(=O)OC(C)C,TN -Clc1ccc2c(c1)nc([nH]2)C,FN -Oc1ccccc1,TN -CC[C@H]([N+](=O)[O-])[C@H](O)C,TN -OCC(CBr)(CBr)CO,TP -Nc1nc2c(s1)cc(cc2)[N+](=O)[O-],TP -CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],TP -NCC(C(=O)NC1CC(N)C(C(C1OC1CCC(C(C1O)NC)(C)O)O)OC1CC(CN)C(C(C1O)O)O)O,NA -[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],TP -[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C,TP -OCc1ccc(cc1)C#N,TN -CCc1ccc(nc1)C,TN -[O-][N+](=O)c1ccc(cc1)/C=N/c1snc2c1cccc2,TP -[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-],TP -COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O,TN -[O-][N+](=O)/C=C/c1ccccc1,TP -CC(=C)[C@@H]1CC=C(C(=O)C1)C,TN -CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O,TN -OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP -Fc1cnc2c(c1)ccc1c2cccc1,FP -[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC,TP -CC(=O)Nc1nc2c(n1C)c(C)cc1c2cccn1,TP -ClCC(CCl)O,TP -NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,TP -CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,TN -CCCC(=O)Cl,TP -COc1c2N(C)C3C(c2cc(c1OC)Cl)(O)C(C12N3C(=O)C(C)(SS1)N(C2=O)C)O,NA -CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC,TN -Nc1nnc(s1)S,NA -[O-][N+](=O)c1ccc(cc1C(C)(C)C)c1ccccc1,FP -Nc1c(C)n(n(c1=O)c1ccccc1)C,FP -OC(C(Cl)(Cl)Cl)O,NA -COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2,TN -O=NN(CC(=O)C)CC(=O)C,TP -[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP -ClCC(=O)Nc1snc2c1cc(Cl)cc2,TP -Cn1ccnc1S,NA -OCCc1c[nH]c2c1ccc(c2)[N+](=O)[O-],TP -OCC#CCO,NA -OC(=O)CCc1ccccc1,TN -O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1,TP -OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,FP -CN(N=O)CC,TP -CC(COC(=O)CCCCC(=O)OCC(C)C)C,TN -Oc1nc(O)nc(c1)C(=O)O,TN -C(COC[C@@H]1OC1)CCOC[C@@H]1OC1,TP -COc1nsc2c1cc(OCC1CO1)cc2,TP -CCN=[N+](CC)[O-],TN -CCCC(=O)Nc1snc2c1cc(Cl)cc2,TN -Clc1cccc(c1)C(F)(F)F,TN -Nc1cc(C(C)C)c(c(c1)[N+](=O)[O-])N,FP -ClC(=O)c1cccc(c1)[N+](=O)[O-],TP -C=CCc1cc(OC)c2c(c1)OCO2,TN -Nc1ccccc1SCSc1ccccc1N,TP -O=NN(c1ccccn1)C,FN -Nc1ccc2c(-c3ccccc3C2)c1,TP -NCCCNCCCCN(N(N=O)O)CCCN,FN -[O-][N+](=O)c1ccc(cc1)/C=C/c1ccccc1,TP -ClC=C(C)C,NA -CC(=O)OCc1ccccc1N=Nc1ccc(cc1)N(C)C,TP -CCOCOCC,TN -OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3N4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,TN -C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,TN -c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1,TN -CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,TN -CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C,TP -OCCN(C(C)(C)C)CCO,TN -BrCC1=C(Br)C(=O)OC1O,TP -COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP -CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C,TN -CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O,TP -CCC1(C(=O)NCNC1=O)c1ccccc1,NA -[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2,TP -OC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)Cn1ccnn1,NA -O=NN1CCC[C@@H](C1)C,TP -CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N,TN -CCOC(C)(C)C,TN -OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO,TP -ClC(=O)Cc1ccccc1,FN -CCC1(OCCc2c1[nH]c1c2cccc1C(O)C)CC(=O)O,TN -BrCC(=O)c1ccccc1,TN -Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-],TP -ONc1ccccc1C,TP -COc1cc(/C=C/C(=O)O)ccc1O,TN -O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C,NA -Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1,TP -O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1,TP -C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O,TN -CCC(C)(C)C,TN -c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1,TP -[O-][N+](=O)c1cc2c(cccc2c2c1cccc2[N+](=O)[O-])[N+](=O)[O-],TP -OC[C@H](CN(C[C@H](O)C)N=O)O,TP -CC(COC(=O)c1ccccc1N)C,TN -COc1cccc(c1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP -CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C,TN -[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP -OC1C2OC2c2c(C1O)ccc1c2c(C)c(C)c2c1cccc2,TP -[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],TP -COC(=O)C(Cc1ccc(cc1)Cl)N,TN -c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1,TP -OCc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cccc1,FP -Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C,TP -COc1ccc2c(c1)ccc(c2)CCC(=O)C,FP -CC(COS(=O)(=O)C)C,TP -[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O,TP -CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl,TP -Cc1ccc2c3c1ccc1c3c(cc2)ccc1,TP -CN([N+](=O)[O-])C,TP -Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,FN -OC1C2OC2c2c(C1O)ccc1c2ccc2c1cc(cc2)O,TP -CCCCN(CC(OCc1ccccc1)CO)N=O,TP -Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP -O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2,TP -OC1=C(O)C(=O)C1=O,TN -ClCCN(c1ccc(cc1)CCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)N2)CCCl,FN -CC(=[N+]([O-])[O-])C,NA -Cc1ccc(cc1)S(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,TP -ONc1cc[n+](c2c1cccc2)[O-],TP -CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,TP -[O-][N+](=O)c1ccc2c(c1)c1c(cc2)cccc1[N+](=O)[O-],TP -CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,TN -[O-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N,TP -OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(=O)O,TN -ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC,TP -N#Cc1c(Cl)cccc1Cl,TN -[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3,TP -O=NN1CCC[C@@H](C1)Cl,TP -Cn1c(N)nc2c1cc1ccccc1c2,TP -CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O,TP -CC(OC(=O)CC(=O)OC(C)C)C,TN -Oc1ncnc(c1)O,TN -Cc1ccccc1N=Nc1ccc(c(c1N)C)N,TP -NS(=O)(=O)c1cccc2c1nccc2,FP -OCc1ccc(cc1)C(F)(F)F,TN -Clc1cc(Cl)c(c(c1)Cl)Cl,TN -Sc1[nH]cnc2-c1ncn2,TP -OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2C,TP -Ic1cccc(c1)[N+](=O)[O-],TN -COC(=O)c1ccc(cc1)C(=O)OC,TN -NNc1nncc2c1cccn2,TP -O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O,TN -NNc1ccccc1[N+](=O)[O-],TP -Cc1c(N)cccc1Cl,FP -CCCC(=O)C,TN -OCc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,TP -CC(=C)C1CCC2(C(C1)O2)C,TN -O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1,TP -[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1,TP 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Oc1ccc2c(c1)ccc1c2ccc2c1cccc2,TP -O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C,TP -Cc1cc2ncccc2c2c1n(C)c(n2)N,TP -Clc1cc(Cl)nc(n1)Cl,TN -[O-][N+](=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,TP -CCOc1ccccc1[N+](=O)[O-],FN -c1ccc2-c3cc4ccccc4cc3C3C(c2c1)N3,TP -C=C[C@H]1CO1,TP -S=C(NC1CCCCC1)NC1CCCCC1,FP -CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC,TN -CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC,TP -Oc1ccc(cc1N)S(=O)(=O)O,TN -CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,TN -CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C,TN -ON=C,NA -Clc1cc(Cl)c2c(c1O)nccc2,FP -OCCc1c(nc(n2c1ncn2)N)c1ccccc1,TN -Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br,TN -ClC1C2C(Cl)C(C(C1Cl)(C2(C)C(Cl)Cl)C(Cl)Cl)Cl,TN +O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1,TP +CC(=O)NN,TP +S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],TP +[O-][N+](=O)/C=C/c1ccccc1,TP +O1C2C1c1cccc3c1-c1c2cccc1C1C3O1,TP +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],TP 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-OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2,TN -CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)NC(=O)C,TP -ClCCOC/C(=C\Cl)/Cl,TP -O=Cc1cccc(c1)c1ccccc1,TN -CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O,FP -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,FN -COC(=O)CC(=O)OC,TN -Clc1ccc(c(c1)N)O,FN -Nc1sc2c(n1)cc(c(c2)C)C,TP -SCC(C(=O)O)NC(=O)C(S)(C)C,TN -c1ccc2c(c1)ccc1c2ccc2c1c1ccccc1cc2,TP -Clc1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,TN -Cc1nc2c(nc1C)ccc1c2nc(n1C)N,TP -[O-][N+](=O)c1ccccc1N,FP -c1ccc[nH]1,TN -FC(I)(F)F,NA -Cc1nc2c(nc1C)ccc(c2C)N,TP +OC1C=Cc2c(C1O)ccc1c2nccc1,TP +CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl,NA +COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP +Clc1nc2ccccc2nc1Cl,FP +C1CCC2C(C1)c1ccccc1C=C2,TP +CC(c1cc(N)c(cc1N)[N+](=O)[O-])C,FN +Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-],TP COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,TN -[O-][N+](=O)c1cc(N)c(c(c1)N)C,TP -O[C@H]1C[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)[C@@H](C)C(=O)O1)C,FN -N#Cc1cc(c2ccncc2)c(nc1O)C,TN -[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,TP -OCc1ccc(cc1)NNC(=O)C,FN -Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl,TN -CC(=O)OC1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,TP -Cc1cc(ccc1N=Nc1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)N=Nc1c(N)c(C)cc(c1N)S(=O)(=O)O,TP -NNc1ccc(cc1)[N+](=O)[O-],TP -CC[C@H]([C@@H](CO)C)C,TN -[O-][n+]1ncc2c(c1)cccn2,TN -Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N,TP -[O-][n+]1cccc2c1C=CC1C2O1,TN -Cl/C=C\Cl,NA -CC(=O)Nc1cccc(c1)O,FP -O=C1CCC(N1)C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1,TN -Oc1ccc(cc1)/C=N/c1snc2c1cccc2,TP -O=Nc1ccc(cc1)C(=O)C,TP -OCc1cc2CC[C@H](Nc2cc1[N+](=O)[O-])CNC(C)C,TP -OOC(c1ccccc1)(C)C,TP -Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N,TP -OC(=O)CN(CC(=O)O)CC(=O)O,TN -COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C,TN -C[C@@H](c1ccccc1)CCc1ccccc1,TN -Nc1cc2nc3c(nc2cc1C)ccc(c3N)C,TP -CS(=O)C,NA -CNC(=O)c1ccccc1,FP -O=CNNc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP -COCCOC,FN -Oc1cccc2c1ccc1c2c2c([nH]1)ccc1c2cccc1,TP -COP(=O)(O)O,TN -CCCCOC(=O)C,TN -ClC1=C(Cl)C(=C(C1(Cl)C1(Cl)C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,NA +CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,TN +O=NN1CSCC1,TP +[O-][N+](=O)c1cnc(n1C)C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O,TN +COc1cc(O)ccc1Nc1c2ccccc2nc2c1cccc2,TP +c1ccc2c(c1)c1sc3c(c1cc2)cccc3,TP +NNc1scc(n1)c1ccc(cc1)N,TP +COCCOC(=O)C,TP +O[C@@H]1[C@@H]2C[C@@]34[C@@H]5[C@H]1[C@@]1(C(=C2O)C(=O)c2c(C1=O)c(O)c(cc2O)C)C[C@@H]([C@H]5O)C(=C3C(=O)c1c(C4=O)c(O)c(cc1O)C)O,TN [O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,TP -OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F,TN -ClCc1ccc(cc1)OC,FP -ClC(C(=O)C(Cl)Cl)Cl,TP -O=C1Cc2cc3cc(ccc3cc2C(C1O)O)[N+](=O)[O-],FP -CC[C@H]1CO1,TP -Cc1nc2c(nc1C)c(C)c(c1c2nc(n1C)N)C,TP -C=CN=Nc1ccccc1,TP -CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2,FP -CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4,FP -Oc1ccc(cc1)/C=C/C(=O)c1ccccc1,TN -O=C(NC(C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,TN -Oc1ccc(c(c1)O)O,FN -CNC=O,NA -Fc1cccc2c1ccc1c2nccc1,TP -OCC1OC(CC1O)n1cc(O)c(nc1=O)N,TN -O=c1oc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],TP -CC(C(=O)NCc1ccccc1)NCc1ccccc1,FP -O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2,TN -[O-][N+](=O)c1ccc(c(c1)C)C,TP -Cc1ccc2c(c1O)NC(O)C1N(C2=O)C=C(C1)/C=C/C(=O)N,NA -COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O,TN -N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)N=N#N,TP -O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TP -Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1,TP -C1CCc2c(C1)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,TP -OC(=O)C1OC(O/N=C(/c2ccccc2)\N)C(C(C1O)O)O,TN -CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,NA -O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP -Clc1ccc(c(c1)C(=O)O)Cl,TN -CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1,TN -[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3,TP -ClCc1ccc(cc1)OC(=O)C,FN -Oc1[nH]cnc2-c1cnn2,TN -Nc1ccccc1O,TP -O=NN1CCSCC1,TP -CC1(CO1)C=C,TN -CNC1Cc2cccc3c2c(C1)ccc3,TP -Nc1ccc2c(c1)cc1c([n+]2C)cccc1,TP -Oc1cc2ccccc2c2c1c1ccccc1cc2,FP -C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO,TP -Nc1ncnc2c1ncn2Cc1ccccc1,TP -Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N,TP -CC(CON=O)C,TP -ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl,TP -CCOC(/C=C(\CCC=C(C)C)/C)OCC,TN -CCCc1ccc2c(c1)OCO2,TN -OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O,TN -CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,TP -Nc1ccc(c2c1cccc2)N,TP -Cl/C=C(/C(Cl)Cl)\Cl,TP -CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C,TN -ClCCN(C(=O)NC(C(C(C(CO)O)O)O)C=O)N=O,TP +CSCC[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,TN +CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,TN +Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,TP +CC(CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C,TN +O=NN1CN2CN(C1)CN(C2)N=O,TP +Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1,TP +COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC,FN +CC(C(O)C)O,TN +CC(=O)n1cncc1,NA +CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC,TN +Cc1cc(C)nc(n1)N,TN Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O,TP -Oc1cccc(c1)O,TN -CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,TP -Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N,FP -O=Cc1ccc2-c1cc(ccc2C)C(=C)C,TP -COc1ccc2c(c1)c1oc(=O)ccc1c(c2)[N+](=O)[O-],TP -OC1C=C2CC=C3C(C2(CC1O)C)CC(C1(C3CC=C1C(=O)C)C)O,NA -OC(=O)c1c(Cl)cccc1Cl,TN -O=C(NC(C(=O)NCC(=O)O)CSC(=O)NC(C)(C)C)CCC(C(=O)O)N,FP -CC(=O)Nc1ccc(cc1)C(=O)O,TN -[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],FP +CCCCC(CCCC)(CCC)S,TN +CC([N+](=O)[O-])(Cl)Cl,TP +Nc1ccc(cc1)N=Nc1cccc(c1N)N,TP +Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,TN +CN([C@H](CN1c2ccccc2Sc2c1cccc2)C)C,TN +NCCCCC(C(=O)O)N,FN +CC(=O)Nc1ccc(c(c1)N)C,TP +CN(N=O)C[C@@H](CO)O,TP +CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl,TN +O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C,TP +C/C=C\c1ccc(c(c1)OC)O,TN +CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C,FP +[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C,FN +c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2C=C1,TP +Nc1cc2nc3ccccc3nc2cc1N,TP +CC(=O)OCc1c2ccccc2c(c2c1c1ccccc1cc2)C,TP +COc1cc(ccc1OC)CC1CO1,TP +O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C,FP +Cc1ccccc1N=Nc1c(O)ccc2c1cccc2,TP +CCc1ccc(cc1)C,TN +[O-][N+](=O)c1cnc(s1)N,TP +O[C@@H]([C@@H](C(=O)O)O)C(=O)O,TN +O1CCN(CC1)SSN1CCOCC1,TN +ClCC(=O)OC(C)C,TN +Cn1c(N)nc2c1ccc1c2nc(c(n1)c1ccccc1)c1ccccc1,FP +[N-]=[N+]=NC[C@@H](CO)O,TP +CCSCCSP(=S)(OC)OC,TN +OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3,FP +Clc1cc(Cl)nc(n1)N,TN +Fc1cc(F)c2c(c1)nccc2,TP +Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl,FP +[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-],TP +CCCCCCCCC,TN +Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O,FP +O=C1C=Cc2c(C1=O)ccc1c2c(C)cc2c1cccc2,TP +Oc1ccccc1,TN +CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,TN +COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1O)O)O,TP +C1O[C@H]1C=O,TP +Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O,TP +OCP(CO)(CO)CO,NA +COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC,TN +OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O,TN +O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,TN +CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,TN +Cc1ccc(cc1)S(=O)(=O)O.CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,TN +N#N=NC(c1ccccc1)c1ccccc1,TP +CCc1cnccn1,TN +ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)CCCl,TN +CS(=O)(=O)OCCCNCCCOS(=O)(=O)C,TP +CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C,TN +O=C1c2ccccc2-c2c1ccc1c2c2ccccc2cc1,FP +C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1,TP +[O-][N+](=O)c1cc2ccccc2c2c1c(ccc2)[N+](=O)[O-],TP +OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I,TN +OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO,NA +BrCC(=O)c1ccc(cc1)Br,TN +CCCCCCN(C(=O)N)N=O,TP +CCOCC,TN +CC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,TN +CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-],FN +Fc1cccc2c1cccn2,TP +O=C/C=C/c1ccc(cc1)N(C)C,TN +ClCC(=O)Nc1snc2c1ccc(c2)Cl,TP +[O-][N+](=O)c1cc(C)c2c(c1)cccc2,TP +CCOC(=O)CC(=O)C,TN +N1C2C1c1cscc1-c1c2csc1,TP +CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,TN +c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,TP +COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,TP +CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)c1ccccc1)cccc3,TN +O=Cc1ccc(cc1)[N+](=O)[O-],TP +COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN +C=CC(=C)Cl,NA +CCCCN(COC(=O)C)N=O,TP +CCC(=O)N(c1ccc2c(c1)cccc2)O,TP +N=C1CCC(=N)c2c1c(O)c1c(c2O)cccc1,TP +OC(=O)O.N.N,TN +Oc1cc(Cl)cc(c1)Cl,TN +[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1,TP +Oc1nsc2c1cccc2,FP +C1=COc2c(C=C1)c1cc3ccccc3cc1c1c2cccc1,TP [O-][N+](=O)/C=C/c1ccco1,TN -COC1=CC(=O)C=CC1=O,TN -O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1,TP -CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C,TP -C/C=C/c1ccc(cc1OC)OC,TN -BrCC1=C(Cl)C(=O)OC1,TP -[O-][N+](=O)c1ccc2c(c1)c(C)ccc2,TP -ClCCN([P@]1(=O)OCC[C@H](N1)O)CCCl,TP -N#CC1(O)CCCCC1,NA -ONC(=O)c1ccc(c(c1)O)O,TP -CC(CC1NC(=O)CNC1=O)C,TN -c1ccc(cc1)/C=C/c1ccccc1,FP -[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,FN -Nc1nc(nc2c1ncn2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],TP -Brc1c(O)c(Br)c(c(c1Br)Br)Br,TN -C[C@H](COC(C)(C)C)O,FN -O=C1N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N([C@H](C(=O)O[C@H]([C@@H]1NC(=O)c1c2-c(oc3c(n2)c(ccc3C)C(=O)N[C@H]2[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C(=O)[C@H]3N(C(=O)[C@@H](NC2=O)C(C)C)CCC3)C)c(c(=O)c1N)C)C)C(C)C)C,NA -O=NN1CCCCCCC1,TP -Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O,TN -O=C1NC(=O)NC(=O)C1(O)O,FP -OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,FP -CC[C@H]([N+](=O)[O-])CO,TN -ClCCNc1ccc(cc1)CCCC(=O)O,TP -Cc1ccc(cc1)Cl,TN -OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O,TN -Fc1cc2cccnc2c2c1cccn2,TP -Cc1cc(C)c2c(c1N)nsn2,TP -ONc1cccc(c1)c1ccccc1,FP -Nc1ccc2c(c1S(=O)(=O)O)cccc2,TP -OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,TN -OC(=O)CCCc1c[nH]c2c1cccc2,TN -C1C=Cc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,TP -Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],TP -Clc1cc(Cl)c(c(c1)Cl)O,TN -Cc1ccco1,TN -C=CCNCC=C,TN -[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,FP -OC1COC(C(C1O)O)Nc1ccc(cc1)C(=O)O,FP -O=C1C=Cc2c(C31OC3(C)C(=O)C)cccc2,FP -CCc1c2ccc3c(c2c(c2c1cccc2)CC)cccc3,TN -CC(=O)c1ccc[nH]1,FN -COc1cc(N)c(cc1N)OC,TP -c1ccc2c(c1)Sc1c(O2)cccc1,FP +ClCC(=O)CCl,FN +[O-][N+](=O)c1ccc(c(c1)Cl)N,TP +Cc1cc2cc3ccccc3cc2c2c1cccc2,TP +Clc1ccc(c(c1)O)Cl,TN +Clc1ccc(cc1)[S@](=O)C,TN +Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3,TP +Nc1ccccc1,FP +O[C@@H]1OC(=O)C=C1CCl,TP +C[C@H]1CO1,TP +ONc1cc(ccc1C)[N+](=O)[O-],FP +O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,TN +Fc1cccnc1,FP +Nc1ccc2c(n1)n1ccccc1n2,TP +OC(=O)c1ccccc1C,TN +OC[C@H]1O[C@H](C[C@H]1O)n1cc(Br)c(=O)[nH]c1=O,TN +Oc1cccc2c1c1ccc3c(c1cc2)cccc3,TP +OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl,TN +OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O,TP +O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C,TP +Oc1ncc(cc1N)c1ccncc1,FP +CCN(c1ccc(cc1)N=O)CC,FN +Oc1[nH]nc2c1cccc2,FP +Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2,TP +COc1ccc(cc1)/C=C/C(=O)c1ccccc1,TN +C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C,TP +O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],TP +CCCCCC(=O)O,TN +O[C@@H](c1ccccc1)C#N,TN 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-COC12OOC2(C)Oc2c1cccc2,TP -COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,TN -O=NN(C(=O)N)C[Si](C)(C)C,TP -BrCC(CBr)Cl,TP -Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP -CC(OC(=O)C[C@](C(=O)O)(CC(=O)O)O)C,TN -OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O,TN -O[C@@H]1[C@@H](O)C=C2c3c1cccc3-c1c2ccc2c1cccc2,TP -CN(CNc1nnc(o1)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP -C1COC1=O,FN -NC(=O)c1ccccc1O,FP -CC1CCN(CC1)N=O,TP -C[Si](c1ccc(cc1)[Si](CCCOCC1OC1)(C)C)(CCCOCC1OC1)C,TP -CC(OC[C@@H]1OC1)(C)C,TP +OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,TP +CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C,TP +CCNS(=O)(=O)c1ccc(cc1)C,TN +c1ccc2c(c1)cc(cc2)OCC1CO1,TP +O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C,TN +OO[C@]12C=C[C@@H]3[C@@H]([C@@]2(C)CC[C@@H](C1)O)CC[C@]1([C@H]3CC[C@H]1[C@@H](CCCC(C)C)C)C,FN +CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,TN +CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C,TP +Cc1ccc(cc1)C[C@@H]1OC1,TP +C[n+]1c2ccccc2cc2c1cccc2.Cl,TP +Cl[C@@H]1[C@]2(Cl)C3C4C5[C@@]1(Cl)C([C@]2(Cl)C5C3C1C4O1)(Cl)Cl,FN +Nc1ccc(cc1Br)c1ccc(c(c1)Br)N,TP +C/N=N/O.[K+],TP +C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,TN +[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1,TP +c1ccc2-c3cc4ccccc4cc3C3C(c2c1)N3,TP Clc1ccc(c(c1)Cl)C(=O)Cl,TP -Cc1ccc(c(c1)C)O,FN -CC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,TP +OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N,FN +NCCS,NA +C=CCC[C@H]1CO1,FN +CC(=O)Nc1snc2c1cc(Cl)cc2,FN +CCCCN(CC(OCc1ccccc1)CO)N=O,TP +OC1C2OC2c2c(C1O)c1ccc3c(c1cc2)cccc3,TP +N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1,TP +ClCN1C(=O)c2c(C1=O)cccc2,FN +OC[C@@H]1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O,TN +Nc1cc2c(cc1C)nc1c([n+]2c2ccccc2)cc(c(c1)C)N,TP +[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-],TP +CCCCCCCCCc1ccc(cc1)O,TN +CN(CCN(c1ccccn1)Cc1ccc(s1)Cl)C,TN +ClC(=C(SSc1ccccc1[N+](=O)[O-])F)Cl,TP NCCCCCCCCCCC(=O)O,TN +Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,TP +ClC(C(Cl)Cl)Cl,NA +CC(=O)N(c1ccc(cc1)Sc1ccccc1)O,TP +COc1ccc2c(c1OC)nc1c(c2OC)CCO1,TP +Nc1ccc2c(c1/N=N/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,FP +OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl,TN +O=c1c2cc3ccccc3c3c2c2c(c1=O)cccc2cc3,TP +Nc1cc(C(=O)O)c(c(c1)S(=O)(=O)O)O,TN +O=C/C(=C(/C(=O)O)\Cl)/C,TP +Oc1ccc2c(c1)c1c(cc2)ccc2c1nc(n2C)C,TP +COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C(=O)OC)/C)\C)/C)/C,FN +COc1nsc2c1cc(OCC1CO1)cc2,TP +C#CCOCC[n+]1ccccc1/C=N/O,TN +C=CC#N,FN +CCCC[C@H](CO)CC,TN +OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1,TN NCCCl,TP -[O-][n+]1cccc2c1c(O)ccc2,FP -CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC,TP -Cn1cnc2c1c(=O)[nH]c(=O)n2C,TN -CC(CC(=O)Nc1ccc(cc1)O)O,TN -OC(=O)c1ccc(cc1)[N+](=O)[O-],TP -OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(C1)C)O)C,TN -O=C1CCCCC1=O,FN -CCC/C=C/C=O,TP -[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,TN -OC(=O)C(CCl)Cl,TN -C=CC=O,TP -O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Br,TP -CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=C(C1=O)O)O)O,TN -OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I,TN -O=C1OCCN1P(=O)(N1CCOC1=O)Cl,NA -ClC1=C(Cl)C(=O)OC1,TP -Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-],TP -NC(C(=O)O)CSC(C(C(F)F)(F)F)(F)F,TN -COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC,FP -COC(=O)c1ccco1,TN +Cc1cccs1,NA OCc1ccc(cc1)O,TN -CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,TN -c1ccc(nc1)c1cccc(n1)c1ccccn1,TP -Nc1ccc(cc1)/C=C/c1cccc(c1)Cl,TP -Clc1ccc(cc1)S(=O)(=O)C,TN -C[n+]1cccc(c1)OC(=O)N(C)C,TN -CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,TN +CCCCCN(CCCCO)N=O,TP +NC(C(=O)O)CSC(C(C(F)F)(F)F)(F)F,TN +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,TN +CN(c1ccc(nn1)NN)C[C@H](O)C,NA +CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O.Cl,TN +Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl.[O-][N+](=O)O,TN +CC(c1c(N)ccc2-c3c(Cc12)cccc3)C,TP +CCCC[C@H](COP(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,TN +Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O,TN +C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O,TN +CC(=O)OCc1ccco1,TP +CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1,TP +CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,FN +Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C,TP +COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC,TN +ClC(C(=O)C)Cl,FN +C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O,TN +COc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,TP 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+CCc1c2ccccc2c(c2c1c1ccccc1cc2)C,FP +CCc1ccc(nc1)C,TN +Nc1ccc(c(c1)N)C,TP +C1CCCO1,TN +Brc1cc(Br)c(c(c1)Br)O,TN +O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1,TN +CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,TN +ClC(c1ccccc1)C(=O)Cl,TP +Fc1cccc2c1c1cccnc1cc2,TP +CC(=O)Nc1ccc(cc1)/C=N/n1nnc2-c(c1O)ncc2,TP +BrCCCCCCCC(=O)O,FN +C/C=C/C=O,TP +O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O,FP +CCCCOC(=O)COc1ccc(cc1Cl)Cl,TN +CC1CN(N=O)CC(N1C(=O)c1ccccc1)C,FP +CCNc1nc(NC(C)C)nc(n1)O,TN +CCOC(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,TN +OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TN +C/C(=C\C(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)/CC/C=C(/CCC=C(C)C)\C,TN +CC(OOC(C)(C)C)(C)C,TN +Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,TN +c1ccc(cc1)c1ccccc1,FP +CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,TP +CC(Cc1ccccc1)N,TN +O=C(c1[nH]c2c(c1N)cccc2)N/N=C/c1ccccc1,FP +c1cnc2c(c1)c1CCC3C(c1cc2)O3,FP +CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4,FP +COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,TN +OC(=O)CCCC[C@H]1SSCC1,TN +OCc1c(CO)cnc(c1O)C.Cl,NA +OC[C@@H](CCl)Cl,TP +C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C,TN +CNC(=O)O/N=C/C(SC)(C)C,TN +ClCCNc1ccc(cc1)CCCC(=O)O,TP +Fc1ccc2c(c1)cccn2,TP +COCCOCO/N=C\1/[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@](C2)(C)OC)O)[C@@H](C(=O)O[C@@H]([C@@]([C@@H]([C@@H]1C)O)(C)O)CC)C,TN +O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP +CCSCSP(=S)(OCC)OCC,TN +COCCOCCOCCOC,FN +c1ccc2c(c1)c1ccc3c(c1cc2)nccc3,TP +Cc1cc2ccccc2c(c1)[N+](=O)[O-],TP +COc1c2ccccc2[n+](c2c1cco2)[O-],FP +Nc1ccc(cc1)Nc1ccccc1,TN +CCC(c1ccc(cc1)O)(C)C,TN +OC(COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,TN +CCCCOC(=O)C=C,TN +CCOCCOC(=O)C,TP +[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1,TP +[O-][N+](=O)c1scc(c1)C(=O)N,TP +Nc1ccc(cc1)Oc1ccccc1,TP +Nc1cccc2c1snc2,TP +Oc1ccc2c(c1N=Nc1ccccc1)cccc2,FN +n1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,TP +CCCOc1cc(c(cc1N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C)OC)c1cc(OCCC)c(cc1OC)N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C,TP +CC[N+](=C1C=CC(=C(c2ccccc2S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,TP +CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C,TN +O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,TP +[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2,TP +[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N,TP +COc1ccccc1[N+](=O)[O-],TP +Nc1sc2c(-c3cccnc3CC2(C)C)n1,TP +[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-],TP +CC[C@H](COC(=O)/C=C/c1ccc(cc1)/N=C/c1ccc(cc1)OC)C,FN +COc1ccc(cc1)[N+](=O)[O-],TP +CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl,TN +CC(=O)OCC12OOC2(C)c2c(O1)cccc2,TP +OCCc1ccccc1,TN +c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2,TP +OC(=O)C(CC(=O)O)(CC(=O)O)O.[Na+].[Na+].[Na+],TN +CCOc1ccc(cc1)NO,TP +Nc1cccc2c1cccn2,TP +C[C@H](CBr)O,FN +O=C1C=Cc2c(C31OC3(C)C(=O)C)cccc2,FP +FC(C(C(Cl)(F)F)(F)F)Cl,NA +CCCCCCC(C(=O)OC[C@@H]1CO1)(C)C,FN +Clc1ccc(c(c1)C(=O)O)O,TN +O=[S@@]1OC[C@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,TN +Clc1cc(Cl)c2c(c1)c(N)sn2,TP 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-CN(CCNC(=O)c1cccc2c1nc1ccccc1c2N)C,TP -ONc1ccc(c(c1)[N+](=O)[O-])C,FP -COc1cc(C=C)ccc1O,TN -CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O,TN -CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC,TN -COP(=O)(OC)O,FP -[O-][N+](=O)c1ccccc1C(=O)C,FP -Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C,TP -OC(c1c(C)cccc1[N+](=O)[O-])O,TP -Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,TN -Oc1[nH]nc2c1cccc2,TN -CN1CCNCC1,TN -O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2,FN -c1ccc2c(c1)ccc1c2ccc2c1ccnc2,TP -[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP -Cc1ccc2c(c1)cccc2,FP -[O-][N+](=O)c1ccc2-c3ccccc3CCc2c1,TP -CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,TP -CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,TN -OCN=N,NA -CN(C)C,TN -NC1CCCCC1,TN -CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl,FN -CCN(C(=S)SSCC(C(=O)O)NC(=O)C)CC,TN -COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC,FP -O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1,FP -C(C1OC1)CC1OC1,FN -CCCCCN(CCCCO)N=O,TP -CC(=O)Nc1ccc(cc1)[N+](=O)[O-],FP -Clc1ccc2c(c1)cc1c(c2)cccc1,FN -[O-][N+](=O)[CH-]CCCC,TN +OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,TP +CC(c1ccc(nc1)C(F)(F)F)O,TN +[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-],TP +c1ccc2c(c1)c(ccc2)C[C@H]1CO1,TP +ClCCN([P@](=O)(O)N)CCCl,TP +CCN(/C(=N/O)/C=O)N=O,NA +CC1=C[C@@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1,TP +Fc1cnc2c(c1)c1ccccc1cc2,FN +O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C,TN +CS(=O)(=O)OCCc1ccc(cc1)OCc1ccccc1,FN +C1CCCC2C(CC1)O2,TN +[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4ccc3,TP +C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,TN +ICCc1ccc(cc1)OCc1ccccc1,FN +Nc1ccc(cc1)N.Cl.Cl,TP +NC(=S)Nc1ccccc1,TN +Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O,TP +SCC(C(=O)O)NC(=O)C(S)(C)C,TN +Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl,TN +O1CC1Cc1ccccc1,TP +[O-][N+](=O)c1cccc2c1c1ccccc1o2,TP +O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N,TP +NC(=O)N=NC(=O)N,FN +BrCC(=O)c1ccc(cc1)c1ccccc1,TP +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,TN +COC(=O)C1=CCCN(C1)C,FN +O=c1[nH]c(=O)n(cc1F)C1CCCO1,TN +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,TN +COc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP +ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl,TN +CCN(C(=O)N)N=O,TP +CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1,TN +O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C,TN +O=NN(Cc1cccc(c1)C#N)C,TP +[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-],TP +C[n+]1cccc2c1C=C[C@@H]1[C@H]2O1,FN +O=C(c1ccccc1)OCc1ccccc1[N+](=O)[O-],FP +COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@H]4C[C@H](N)[C@@H]([C@@H](O4)C)O)C[C@](Cc3c(c1C2=O)O)(O)/C(=N/NC(=O)c1ccccc1)/C,TP +Fc1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,TP +OC1CCN(CC1)N=O,TP +CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](O)C,TP +Cc1c[nH]c(=S)[nH]c1=O,NA +NC(=N)c1ccc2c(c1)[nH]c(c2N)C(=N)N,TN +Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2,TP +C[n+]1c2ccccc2nc2c1cccc2.COS(=O)(=O)O,TP +OC1=C(C)CCC1=O,NA +Oc1ccccc1c1ccccc1,TP +OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,TN +Nc1nc(N)nc(n1)N,TN +CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC,TN +ONc1ccccc1C,TP +CCCCCNCCCCC,TN +CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl,TP +ClCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,TP +Clc1ccnc2c1cccc2,TP +OCCN(CC(=O)O)N=O,TP +O=Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP +NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O.Cl,TN +OC1C(OC(C(C1O)O)COC1OCC(C(C1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,FP +ONc1[nH]cnc2-c1ncn2,TP +COc1nc(C)nc(n1)N,TN +NC(=S)Nc1cccc2c1cccc2,TP +NNc1nncc2c1cccn2,TP +OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-],FP +c1ccc2c(c1)cc(cc2)[C@@H]1CO1,TP +OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1,TN +CNC(=O)Oc1cccc2c1OC(C2O)(C)C,TN +Cn1c2ccccc2c2c1cccc2,TP +CCN(c1ccccc1)Cc1ccccc1,FP +Oc1ccc(c2c1nccc2)S(=O)(=O)O,FN +Cc1c[nH]cn1,TN +C[C@H](C(=O)Nc1ccccc1)Br,TP +[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3O,TP +F[C@H](C(C(Cl)(F)F)(F)F)Cl,NA +CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,TN +Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C,TP 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+CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC,TP +OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCc2nc[nH]c2)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(CC(=O)N)NCC(C(=O)N)N)c2nc[nH]c2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,TP +CCCCCCCCCCCCCO,TN +[O-][N+](=O)c1ccc2-c3c(-c4c2c1c(cc4)[N+](=O)[O-])cccc3,TP +ClC(=O)c1ccccc1F,TP +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP +Cl[C@@H](c1ccccc1)C(=O)NCc1ccccc1,TP +OCCc1ccc(cc1)[N+](=O)[O-],TP +OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,TP +Nc1ccc2c(c1/N=N/c1ccccc1)cccc2,FP +ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,TP +CCOc1cccc(c1)N,TP +CNCCO,TN +[O-]/[N+](=N\c1ccc(c(c1)[N+](=O)[O-])C)/c1ccc(c(c1)[N+](=O)[O-])C,FP +Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,TN +C1O[C@H]1[C@@H]1CC[C@H]2[C@@H](C1)O2,FN +OC(=O)[C@H](Cc1ccc(c(c1)O)O)N,FN +OCCO,TN Cc1cc(C)cc(c1)O,TN -Clc1c(Cl)cnn(c1=O)S(=O)(=O)C,FN -C1CCC(CC1)NSc1nc2c(s1)cccc2,TN -OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O,TN -COC(=O)C1=C(C)C(OC1=O)(C)O,FP -Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],TP -CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C,TP -Clc1cc(Cl)cc(c1)Cl,TN -CCOP(=S)(SCCl)OCC,TN -Oc1cnc2c(c1)cccc2,FP -CCCCCO,TN -OCc1ccc2c(c1)c(C)c1c(n2)c2C=CC(C(c2cc1)O)O,TP -Oc1ccc2c(c1)cc[nH]2,TN -COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC,FP +c1cc2ccc3c4c2c(c1)ccc4ccc3[C@H]1OC1,TP +O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,TP +OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,TN +CC1=CC[C@H](CC1)C(O)(C)C,TN +[O-][N+](=O)c1cc(cc(c1c1ccccc1)[N+](=O)[O-])[N+](=O)[O-],TP +Oc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,TP +[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,TP +Cc1cccc2c1ccc1c2cccc1,TP +[O-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N,TP +O=S1(=O)OCCCO1,TP +O=C/C=C/C=O,TP +Nc1cccc2c1c(N)c1c(n2)cccc1,TP +ClCC1C(CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,TN +Cc1cc(C)c(cc1C)C,TN +C=C1[C@H]2CC[C@@H](C1(C)C)C2,TN +COC(=O)C(=C)C#N,FN +Oc1ccc2c(c1)c1c(cc2)ccc2c1CCN2C,TP +OC(=O)Cc1ccc(c(c1)O)O,FN +CNNCc1ccc(cc1)C(=O)NC(C)C.Cl,TN +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,TN +CCNS(=O)(=O)c1ccccc1C,FN +Cc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN +CC(Nc1ccccc1)C,TN +Cc1cc(ccc1/N=N/c1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O.[Na+].[Na+],TP CC(=O)NS(=O)(=O)c1ccc(cc1)N,FP -OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O,FN -O/N=C/C(=O)Nc1ccccc1,TN -CC(C(=O)NCc1ccccc1)Br,TP -c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2,TP -Oc1c2ccccc2nc2c1cccc2,FP -CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C,TN -O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C,TP -Nc1ccc(c(c1)[N+](=O)[O-])O,TP -CC#N,NA -O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O,TP -Oc1ccc(c2c1nccc2)S(=O)(=O)O,FN +Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN +ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3,TP +ClCCOP(=O)(OCCCl)OCCCl,FP +Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O,TN +CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,TN +CCSCCOP(=S)(OC)OC.CCSCCSP(=O)(OC)OC,TN +CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)cc(cc3)O,TP +O=C1O[C@H]2CC[N@]3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,TN +SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,TP +COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1,FN +CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1,TN +Nc1ccc2c(c1)c(N)c1c(n2)cccc1,TP +[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-],TP +ClC(=O)c1ccccc1C(=O)Cl,TP +c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,TP +CCCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,TP +C[C@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C1)(C)C,TN +N#Cc1cccc(c1)[N+](=O)[O-],FN +C[C@@H]1CCC(=C(C)C)C(=O)C1,TN +OCC1OC(CC1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],TP +ONc1cnc2c(c1)nc1n2cccc1,TP +CC[C@H]1C[N@]2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.Cl.Cl,TN +Cc1ccc2c(c1)cccc2[N+](=O)[O-],TP +O=C1NOCC1(C)C,NA +Nc1ncnc2c1nc[nH]2,FN +CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,NA +OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2,TP +Nc1cc(Cl)cc(c1)Cl,TN +OC[C@@H]1SCCN1N=O,TP +CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C,FP +O=C1CCC(=O)N1c1ccc(cc1)Cl,TN +CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O.[Na+],TN +[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1,TP +ClCc1ccc(cc1)C#N,TN +O=C(C1OC1)Nc1ccccc1,TP +CC(C[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,TN +CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1.[Na+],TN +CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,TN +OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,TP +Cc1c(N)c(C)c(c(c1C)N)C,FP +COc1cc(ccc1OC)Cc1cnc(nc1N)N,FN +CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N,TP +COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C,TP +SC[C@@H](C(=O)O)NC(=O)C,FN +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,TN +OCc1ccc(o1)c1[nH]ccc2-c1nc1c2cccc1,TP +c1cc2ccc3c4c2c(c1)ccc4cnc3,TP +Nc1ccc2c(c1)nc1c(n2)cccc1,TP +c1ccc(cc1)N/N=N/c1ccccc1,TP +O=C1CCc2c1ccc1c2ccc2c1cccc2,TP +O=NN(c1ccccn1)C,FN +c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3,TP +CC(=O)Nc1ccc(cc1)N,TP +COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,TN +Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1,TN +Nc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1ccc(cc1)S(=O)(=O)O,TP +CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C,TP +[O-][N+](=O)c1ccccc1C(=O)Cl,TP +c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5,TP +OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,TN +[O-][N+](=O)c1c(O)ccc2c1cccc2,FN +[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],TP +CCS(=O)C(CC(CC(=O)O)CC(=O)O)C,TN +CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)/c2ccc(cc2)N(C)C)/C=C1)/Cc1cccc(c1)S(=O)(=O)O.[Na+],TP +O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C,TN +CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,TN +[O-][N+](=O)c1c2ccccc2c(c2c1cccc2)[N+](=O)[O-],FP +[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4c(cc3)[N+](=O)[O-],TP +N/N=C/1\N=NC=C2[C@@H]1C=CC=C2,TP +CN(/N=N/c1ccc(cc1)C(=O)O)C.[K+],TN +CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C,TP +CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,TP +C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C,TN +CNc1ccc(cc1)C(=C1C=CC(=NC)C=C1)c1ccc(cc1)N(C)C,TN +O=c1[nH]c(=O)[nH]nc1C(C)(C)C,FP +CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,NA +NNC(=O)CNC(=O)/C=N#N,TP +COC1OC(=O)C(=C1C(Cl)Cl)Cl,TP +O/N=C/C1N(CCC[n+]2ccc(cc2)C(=O)N)C=CN1C,TN +ClCc1ccc2c3c1ccc1c3c(cc2)ccc1,TP +OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3,TP +Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N,TP +Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1,TP +O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1,TP +OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl,TN +O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C,TN +CCCCCOc1ccc(cc1)N=O,FN +ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC.Cl.Cl,TP +OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O,FN +Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl,TN +COC(=C1C(=NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N)C)O,TN +CC(c1ccc(cc1)C(C)(C)C)O,TN +CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,TN +CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,TN +COc1nsc2c1ccc(c2)OC[C@H]1CO1,TP +COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+],TN +O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,TN +Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,TN +Nc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],TP +OCCN(N=O)CCO,TP +COc1cc(N)c(cc1N)[N+](=O)[O-],TP +OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,TP CCC(C(N(C(=O)C(C(C)C)NC(=O)C(N(C)C)C(C)C)C)C(CC(=O)N1CCCC1C(C(C(=O)NC(c1nccs1)Cc1ccccc1)C)OC)OC)C,NA -O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl,TN -Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1,TN -Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl,TP -CC(CCCCCOC(=O)Cc1ccc(cc1Cl)Cl)C,TN -O1CC1Cc1ccccc1,TP -N[C@H](C(=O)O)CS/C(=C/Cl)/Cl,TP -C=CCOC(=O)c1ccccc1C(=O)OCC=C,TN -CCC(=O)Nc1ccc(c(c1)Cl)Cl,TN -Cc1cccc2c1c1ccc3c(c1cc2)cccc3,TP -CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],TP -NC(=O)Cc1cccc2c1cccc2,TP -NC(=O)Cc1cccc2c1cccc2,FP -[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N,TP -Cc1cc2n(C)c(nc2c2c1nccn2)N,TP -O=C(N(C)C)Nc1ccc(c(c1)Cl)C,TN -O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,TP -ClC[Si](C=C)(C)C,NA -c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2,TP -ONc1cccc(c1)C,TP -CCNc1nc(NCC)nc(n1)Cl,TN -C1CC2CCc3c(C42C(C1)O4)cccc3,TN -CNC(=O)Oc1ccccc1,FP -Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,TN -Fc1c(F)c(F)c(c(c1Cl)F)Cl,TN -C=Cc1ccc(cc1)N,TP -COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC,TN -OC(C(F)(F)F)C(F)(F)F,NA -[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-],TP -CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],FP -Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C,FP -C/C=C/C1OC(=O)C=CC1O,FP -[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-],TP -C1CCSCS1,NA -CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C,FP -Oc1c2ccccc2nc2c1cco2,FP -CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C,TP -[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1,TP -C(Sc1ccccc1)CSc1ccccc1,TN -Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,TN -Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,FN -[O-][N+](=O)c1ccc2c(c1)cn[nH]2,TP -ClC(=O)OCC1c2ccccc2-c2c1cccc2,TP -OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2,TP -O=NN(CCCC(c1cccnc1)O)C,TP -O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br,TN -OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)O)C(C(C1O)O)O,FN -O=NN1CCN([C@H](C1)C)N=O,TP -c1cccnc1,FP 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+c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3,TP +BrC(C(Br)(C)C)COP(=O)(OCC(C(Br)(C)C)Br)OCC(C(Br)(C)C)Br,FP +Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F,TN +C/C(=C\C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)/CC/C=C(\CCC=C(C)C)/C,TN +Cc1ccc2c(c1C)c1ccccc1cc2,FP +CC(=O)Nc1nc2c(n1C)ccc1c2cccn1,TP +NNc1ccccc1,TP +COc1ccc(c(c1)C(C)(C)C)O,TN +N#C[C@@H]1COCCN1[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,FP +N#N=Nc1nc2c(n1C)cccc2,TP +ClCCNc1ccc(cc1)C,TP +O=NN(CCCC(=O)c1cccnc1)C,TP +OC(=O)C1OC1C(=O)O,TN +CCC[C@H]([C@H](CO)CC)O,TN +O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,FN +OC(COc1cccc2c1cc[nH]2)CNC(C)C,TN +C[n+]1c2ccccc2nc2c1cccc2,TP +CN(c1nc2c(n1C)ccc1c2cccn1)C,TP +CCN(c1ccc2c(c1)oc(=O)cc2C)CC,TN +CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C,TN +CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C,TP +N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F,TN +[O-]c1ccc(cc1)[N+](=O)[O-].[Na+],FP 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-CCOC(=O)[C@@H](C[C@](C(=O)O)(C[C@H](C(=O)OCC)C[C@@](C(=O)O)(CC)C)C)C[C@](C(=O)O)(C[C@@H](C(=O)OCC)C)C,FN -Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,FN -O=NOC(C)(C)C,TP -O=Nc1ccc(cc1)O,FN -NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1,NA -C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,FN -CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C,FP -OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,TP -Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,TP -Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C,TP -CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)c1ccccc1)cccc3,TN -CCNc1cc2oc(=O)cc(c2cc1C)C,TN -O=NN1CSCC1C(=O)O,TN -CN(c1ccncc1)C,FP -Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP -Clc1ccc2-n3nc(nc3CN=C(c2c1)c1ccccc1Cl)C(=O)N(C)C,TN -OC(=O)CS,NA -CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,FN -O=C1OC(=O)c2c1cc(cc2)[N+](=O)[O-],TP +COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-],TP +CC1=CC(=O)c2c(C1=O)cccc2O,TP +Cn1cc(cc(c1=O)Cl)C(F)(F)F,TN +Fc1ccc2c(n1)cccc2,FP +Nc1cc([N+](=O)[O-])c(cc1F)N,TP +O=C1c2cc(ccc2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP +BrC[C@H]1CO1,TP +Nc1ccc2c(n1)n1cccc(c1n2)C,TP +O=NN(Cc1cccc(c1)OC)C,TP +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,NA +CO/N=C(\c1ccccc1CO)/C(=O)NC,TN +c1cc2ccc3c4c2c(n1)ccc4ccc3,TP NC(=O)C[C@H]1CO1,FN -COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,TP -O[C@@H](c1ccccc1)C#N,TN -CC(=O)Nc1ccc2c(n1)cccc2,FP -OC1=C(C)CCC1=O,NA -CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC,TN -Clc1cc(Cl)nc(n1)N,TN -[O-][N+](=O)c1cccc2c1snc2Cl,TP -CCN(C(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)N(CC)CC)N)CC,FP -CC(C(=O)NCc1ccccc1)Cl,FP -OCC12SSC3(N(C1=O)C1C(O)C=CC=C1C3)C(=O)N2C,NA -NC1C=CC(=C(c2ccc(c(c2)C)N)c2ccc(cc2)N)C=C1,TP -OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)O)N,FP -C=C[C@H](c1ccc2c(c1)OCO2)OC(=O)C,FN -[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-],TP -OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C,TN -CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F,FP +O=C1NS(=O)(=O)c2c1scc2,TN +Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C,TP +CCC(C)(C)C,TN OCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,FP -Clc1ccc(c(c1)O)Cl,TN -[O-][N+](=O)c1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],TP -CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H]([C@@H]3[C@@]1(OC(=O)C)C3(C)C)C=C(C[C@@]1([C@H]2C=C(C1=O)C)O)CO,TN -CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCCCC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,TN -OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,TN -C1CC2OC2CCC2C1O2,TN -O=Cc1cccc2c1nccc2,TP -[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N,TP -OC1C(O)C(OC1n1ccc(=O)[nH]c1=O)COP(=O)(O)O,TN -Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O,TN -Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O,TP -Nc1ccc(c(c1)C)C,TP -O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C,TN -OC(=O)c1cc(O)c2c(n1)cccc2,FP -N#N=NCC(C(C(C(C(=O)O)O)O)O)O,TP -CCCCN=NC(OO)(C)C,TP -[O-][n+]1c2ccccc2nc2c1cccc2,TP -[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2,TP -CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2,TP -COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C,NA 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+COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C,FP +OC1C(O)C=Cc2c1cccn2,FP +CCCCOc1ccc(cn1)N=Nc1ccc(cc1)N(CC)CC,TP +CCCCOB(OCCCC)OCCCC,TN +CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C,TN +COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3,TP +ONc1oc(c(c1c1ccccc1)c1ccccc1)C(=O)OC,TN +OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,TP +O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl,NA +OC(=O)[C@@H]1N[C@@H](c2ccccc2)c2c(C1)c1ccccc1[nH]2,TN +Nc1cccc2c1C(=O)c1ccccc1C2=O,TP +OC1c2ccccc2-c2c(C1O)c(C)c1c(c2)cccc1,FN +COC(=O)c1ccccc1N,TN +COC(=O)C1O/C(=N\O)/C(=C1Cl)Cl,NA +ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,TN +O=C1C=C(O)c2c(C1=O)cccc2,FP +CCOCCOC(=O)/C=C\c1ccc(cc1)OC,TN +[O-][n+]1cnc2c(c1N)[nH]cn2,TP +CC(CCOC(=O)C)C,TN +OC[C@@H]1CO[C@H](O1)[C@@H](I)C,TP +O=Nc1c(C)n(n(c1=O)c1ccccc1)C,FN +O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1,TN +Cc1ccc2c(c1)c(C)c1c(c2)cccc1,TP +OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,TP +c1ccc2c(c1)c1ccccc1c1c2cccc1,TP +COc1nncc2c1ccnc2,TN +ONc1cccc2c1cccc2,TP +OCCc1c(nc(n2c1ncn2)N)c1ccccc1,TN +CC12OOC2(C)Oc2c1ccc1c2nccc1,FP +O=NN(C(=O)C)C,TP +CCOS(=O)(=O)c1ccccc1,TP +CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl,TN +Nc1cccc2c1snc2Cl,TP +O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP +[O-][n+]1ncc2c(c1)nccc2,TN +OCCCCN(N=O)CC,TP +CC/C=C/1\OC(=O)c2c1cccc2,FN +CCCCOC(=O)/C=C\C(=O)OCCCC,TN +CC1c2ccccc2-c2c1cccc2,TP +O=Nc1cc2c(c3c1cccc3)ccc1c2cccc1,TP +CC(C(=O)N(c1ccc(cc1)Cl)O)C,FN +[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O,TN +C[C@H](CO)Cl,TP +CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2,TP +N#N=NCC(C(C(C(CO)O)O)O)O,TP +Oc1c2ccccc2cc2c1ccc(c2O)O,FN +[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1,TP +CC(c1ccccc1)Br,TN +CNc1ccc(cc1)N=Nc1ccccc1,FN +Clc1ccc(c(c1)N)Cl,FP +C1CN1c1nc(nc(n1)N1CC1)N1CC1,NA +Oc1c(Br)cc2c(c1Br)oc1c(c2=O)c(C(=O)O)c(c(c1Cl)Cl)Cl,FP +[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O,TP +Brc1ccc(cc1)c1ccccc1,TN +ClCCN(c1ccc(cc1)OCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,TP +COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O,TN +CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)c1ccccc1)cccc3,TN +Nc1cccc2c1cccc2N,TP +Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,TN +Cc1ccc(cc1)C(O)(C)C,FP +COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,TN +OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2,TN +Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP +ONC(=O)c1ccc(c(c1)O)O,TP +Oc1ccc(cc1)c1ccccc1,TP +OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2,TP +CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O,TN +COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C,TP +CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C,TN +COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,TP +C=CCN(CC=C)CC=C,TN +C[C@@H](c1ccccc1)Br,TN +c1ccc2c(c1)cc1c(c2)cccc1,TP +Cc1cc(ccc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,TP +CCCNCCC,TN +Oc1cc2c(c3c1cccc3)ccc1c2cccc1,TP +CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,NA +c1cc2ccc3c4c2c(c1)cnc4ccc3,TP +Nc1cc2ccccc2c2c1cccc2,TP +O=Nc1ccc(cc1)c1ccccc1,TP +Nc1cccc2c1nc1CCCCc1c2,TP +O=Nc1cccc(c1C)[N+](=O)[O-],FP +CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC,TP +COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccc(cc1)F,FP +OC(=O)c1ccccc1O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,TN +Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,TP +O=C(C1(C)OC1)Nc1ccccc1,TP +O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1,TN +OCC(CBr)(CBr)CO,TP +BrCCBr,TP +[O-][N+](=O)c1ccc(o1)CNCCO,TP +OC1=C(C2=C(O)C(=C(C(=O)C2=O)C)O)C(=O)C(=O)C(=C1O)C,TN +CCCN(C(=O)SCc1ccccc1)CCC,FP +OCCSN=O,NA +Oc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP +Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl,TP +CCCCCCNCCCCCC,TN +N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N,TN +[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,TP +ClCCCC(=O)N(c1snc2c1cccc2)CC,FP +Nc1ccc2c(c1)nc1c(n2)ccc(c1)N,TP +Cc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TP +O=Nc1cccc(c1)c1ccccc1,TP +O=NN(Cc1cccc(c1)C(F)(F)F)C,TP +[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP +CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C,FP +SCc1ccccc1,TN +[O-][N+](=O)c1cc(ccc1Cl)C(=O)O,TP +OCc1ccccc1,TN +c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1,TP +OC(CN=[N+]=[N-])CN=[N+]=[N-],TP +Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O,FN +N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl,TN +ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC,TP +CC(C(=O)N)Br,TP +O=Nc1ccccc1c1ccccc1,TP +CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C,TN +Sc1nc2c([nH]1)cccc2,FP +Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1,TN +O=C1c2ccccc2C(=O)c2c1ccc(c2[N+](=O)[O-])C,TP +COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O,FP +O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,TP +Cc1ccc(c(c1)C(=O)O)/N=C/c1cccc2c1nccc2,FP +OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O,TN +CCC/C=C(\C=O)/CC,TN +CC(=O)Nc1ccnc2c1cccc2,TN +ClCCN(c1ccc(cc1)C[C@H](C(=O)O)N)CCCl,TP +CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC=O,TN +Oc1ccc(cc1)Nc1ccc2c(c1)cccc2,FP +COC1(CCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)CC1SC1C2,TN +Brc1ccccc1,TN +ClCc1c2ccccc2c(c2c1cccc2)Cl,TP +CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl,TN +OCCc1ccc(cc1)N(C)C,TP +CCN(c1ccc2c(c1)[o+]c1c(n2)ccc(c1)N(CC)CC)CC,TP +c1cc2ccc3c4c2c(c1)ccc4nc1c3cccc1,TP +CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C,FP OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,TN -FC(n1c(C)n[nH]c1=O)F,TN -OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl,TN -COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,TN -OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O,TN -Clc1cccc(c1)NC(=O)N(C)C,TN -CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C,TN -CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC,TN -CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,TN +Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2,TP +OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N,TN +N#N=NCC(Cn1cnc2c1ncnc2SC)O,TP +CCCC(=O)OCC,TN +Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O,TN +CCc1ccccc1[N+](=O)[O-],TN +O=C1N[C@H](Nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],TP +COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@H]4[C@H]3[C@@H](CC1=O)OCC=C4C2,NA +CC(=O)Nc1ccc(cc1)Sc1ccccc1,TP +c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,TN +Nc1cc(cc(c1O)Cl)[N+](=O)[O-],TP +Clc1ccc2c(c1)cccn2,TP +[N-]=[N+]=C1C=NC(=O)NC1=O,NA +OC1C2OC2c2c(C1O)ccc1c2cc(C)c2c1cccc2,FP +O=NSCC(C(=O)N(C(=O)CCC(C(=O)O)N)CC(=O)O)N,TP +N#N=Nc1nc2c([nH]1)cccc2,TP +Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O,TN +Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C,TP +Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C,FP +CCN(C(=O)c1cccc(c1)C)CC,TN +C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O,FN +OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C,TP +OCC1(O)CCC23CC1CC2CCC1C3(C)CCC(C1(C)CO)O,TN +SCCc1cnccn1,TN +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,FN +Cc1cccc(c1)N.Cl,FP +NC(=O)c1ccccc1C(F)(F)F,FN +[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc(c1)[N+](=O)[O-],TP +CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O,TP +CC(C(=O)Nc1ccccc1)Br,FN 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-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,TN -COc1nc(C)nc(n1)N,TN -OC(=O)c1sccc1S(=O)(=O)N,TN -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,TN -NC(=O)Nc1nc(C)nc(n1)C(=O)C,TN -O=C1NS(=O)(=O)c2c1scc2,TN -Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,TN -COC(=O)c1sccc1S(=O)(=O)N,TN -[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,TN -[O-][N+](=O)NC(=NC)NCc1cnc(s1)Cl,TN -CN1COCN(C1=N)Cc1cnc(s1)Cl,TN -COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,TN -Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F,NA -OC(=O)c1n[nH]c(n1)S(=O)(=O)N,NA -NS(=O)(=O)c1ncn[nH]1,TN -Oc1cccc2c1OC(C2O)(C)C,TN -Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,TN -N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O,TN -COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C,TN -COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C,TN -OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,TN -CC(N1C(=O)SCN(C1=O)c1ccccc1)C,TN -CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C,TN +OC(=O)CCCCC1SCC2C1NC(=O)N2,TN +COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O,TP +CN/N=N/C,NA +c1ccc(cc1)c1nc2c(o1)cccc2,TN +OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2,TP +CN(c1c(C)n(n(c1=O)c1ccccc1)C)C,TP +c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3,TP +c1ccc2c(-c3cc4[C@@H]5N[C@@H]5c5c(-c4cc3[C@@H]3[C@H]2N3)cccc5)c1,TP +Cc1ccc(c(c1)N)O,TP +CCS(=O)(=O)c1cccnc1S(=O)(=O)N,TN +Fc1cc(cc(c1N)F)c1cc(F)c(c(c1)F)N,TP +O=NN1CCCCCCC1,TP +OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(/C=C/C(C2CC2)O)C)C)/C1,TN +Oc1nc(=O)n(c(=O)n1Cl)Cl.[Na+],NA +CCC(c1cccc(c1)OC(=O)N(N=O)C)CC,TP +CC(=O)Nc1cc2Cc3c(-c2cc1O)cccc3,FP +CCCCN(CCCC(=O)O)N=O,TP +OC1=NS(=O)(=O)c2c1cccc2.[Na+],NA +O=NN1C[C@H](C)N([C@@H](C1)C)N=O,TP +Clc1cc(Cl)cc(c1)Cl,TN +OCCc1sc[n+](c1C)Cc1cnc(nc1N)C,NA +Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN +CC(=C/C(=N/Nc1nncc2c1cccc2)/C)C,FN +O=c1cc(n(n1c1ccccc1)C)C,FP +NCCc1c[nH]c2c1cccc2.Cl,TN +CC(=O)CCl,TN +c1ccc2c(-c3ccccc3[C@@H]3[C@H]2O3)c1,TP +OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,TP +Nc1ccc2c(c1)cccn2,FP +[O-][N+](=O)c1ccc(o1)c1cscn1,TP +COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,TP +OC1C=Cc2c(C1O)cc1c(c2Br)ccc2c1cccc2,FP +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2,TP +CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C,TN +O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-],TP +CN(c1ccc(cc1)N=Nc1ccccc1)CCC#N,TP +Cc1nccc2c1[nH]c1c2cccc1,TP +ClCc1cccnc1,FN +OCC12COC(N2C(OC1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],TP +CN1CCOCC1,TN +O=C/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,TP +COc1ccc2c(c1)nc1c(c2OC)cco1,TP +O=Nc1ccc(cc1)Sc1ccccc1,TP +Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N,TP +OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1cccc(c1)[N+](=O)[O-],TP +O=c1cn[nH]c(=O)[nH]1.NCCO,TP +CCc1ccccc1Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccccc1CC,TP +Cc1ccc(c(c1)N)C,TP +BrCC(CBr)Cl,TP +C1CCC(CC1)[N@@]1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP +O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C,FP +OC(=O)C(CC(=O)c1ccccc1N)N,TN +O=NN1CCOC(C1)O,TP +O=C(c1cc(O)c(c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O,NA +O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C,NA +N#CC(c1cccc(c1)Oc1ccccc1)O,TN +O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-],TP +c1ccccc1,TN +OCCCCCl,FN +O=CN(c1ccc2c(c1)cccc2)O,TP +Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)N,TP +Cc1cccc2c1cc1ccccc1c2,FP +CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C,TN +O=C1C(=O)c2c3c1cccc3ccc2,FN +Cc1c2ccc3c(c2nc2c1cccc2)cccc3,TP +CC(=O)[C@H](C(=O)Nc1ccccc1)/N=N/c1ccc(cc1Cl)c1ccc(c(c1)Cl)/N=N/[C@@H](C(=O)Nc1ccccc1)C(=O)C,TN +OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O.[Na+],FP +CCOc1ccccc1OC[C@@H]1CNCCO1.Cl,FP +CCCCN(CC(c1ccc(cc1)O)O)N=O,FP +c1ccc2c(c1)snc2,FP +Nn1nnc2-c(c1O)nc1c2cccc1,TP +COc1cc(ccc1NC(=O)C)NC(=O)C,FP +N#CCC[C@H](C#N)C,FN +OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1,FN +Cc1ccc(c2c1c1ccccc1[nH]2)C,TP +CC([C@@H]1CC[C@@]2(CC1)OC2)(C)C,TN +C=Cc1ccc(cc1)C,TN +OC1C=Cc2c(C1O)cc1c(c2)ccc(c1)[N+](=O)[O-],TP +CC(=O)N(C)C,TN +O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3,TP +CC(=O)c1ccco1,FN +Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,TP +CCCCCCCCCC=C,TN +CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C,TP +CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,FP +O=NN1CCC(=O)NC1=O,TP +CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,FN +C=CC(=O)c1ccc2c(c1)OCO2,TN +O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N,FP +CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,TN +C=CC=O,TP +Fc1ccccc1,TP +Cc1ccc2c(c1)C1C(C)c3cc(C)ccc3N(C1=N2)C,TP +NNC(=O)c1[nH]c2c(c1N)cccc2,TP +[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O,NA +c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2,TP +CC(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TP +Oc1ccc2c(c1)cccc2S(=O)(=O)O,TN +CC(=O)Nc1cc(N=Nc2ccc(c(c2)NC(=O)C)C)ccc1C,FP +O=NN1CCC[C@@H](C1)Cl,TP +OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O,FP +c1ccc2-c3c([C@H]4[C@@H](c2c1)O4)ccc1c3cccc1,TP +Cc1cc(ccc1N=Nc1ccccc1)N(C)C,TP +O=Cc1ccc2-c1cc(ccc2C)C(=C)C,TP +ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl,FP +CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,FP +ClCc1cc2cccc3-c4c(-c(c1)c23)cccc4,TP +CN(CCN(c1ccccc1)Cc1ccccc1)C,TN +Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O.[Na+].[Na+],TN +C[C@@H]1O[C@H]1c1ccccc1,FP +CN(c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C)C,TP +[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl,TP +Clc1ccc2c(c1)nc([nH]2)N,TN +CCCCN=NC(OO)(C)C,TP +[O-][N+](=O)c1ccc2c(c1)snc2Cl,TP +Oc1ccc(cc1O)C(C)(C)C,TN +CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC,TP +c1ccc2c(n1)C1OC1C1C2O1,TN +CO/C(=C\C(=O)O)/C(=O)C(=C)C,TN +Cc1cc2ncccc2c2c1n(C)cn2,FP +Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2,TP +CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,TN +COCCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],TN +Cc1cc(C)nc(n1)Nc1ccccc1,TN +COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC,TP +[O-]/[N+](=N\c1ccccc1)/c1ccccc1,FN +O1C[C@@H]1c1ccccc1,TP +OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C,TN +[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1,TP +OCC1OC(CC1O)n1cnc2c1nc(O)nc2N,TN +OC(=O)C1OC(Oc2cccc3c2cc2ccc4c5c2c3ccc5ccc4)C(C(C1O)O)O,TN +OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,TN +OC1CC(C)(C)N(C(C1)(C)C)O,FN +CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2.OC(=O)/C=C\C(=O)O,FP +O=NN(Cc1ccc(cc1)[N+](=O)[O-])C,TP +CCCCON(C(=O)c1ccccc1)OC(=O)C,TP +Cc1cncc(n1)C,FN +Clc1ccccn1,TP +COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,FP +COP(=O)(NC(=O)C)SC,NA +COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,TN +ONc1ccc(cc1C(C)(C)C)c1ccccc1,TP +N#Cc1ccc(cc1)[N+](=O)[O-],FP +CC(COC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP +COCCOCCO,TN +Cc1ccc2c(c1)ccc(=O)o2,FP +Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O,TN +NC(=NC(=N)N)NCCc1ccccc1,TN +CN(CCNC(=O)c1cccc2c1ncc1c2cccc1)C,TP +Nc1sc2c(n1)c(Cl)ccc2,TN +Fc1ccc(c2c1nccc2)F,TP +C1CCC2(CC1)CO2,TN +CNP(=S)(N1CC1)N1CC1,NA +CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,TN +O=C1c2ccccc2C(=O)c2c1ccc(c2O)O,TP +O=NN(Cc1ccccc1)Cc1ccccc1,FP +CNC(=O)N(C(=O)NC)O,FP +O=C(C(Br)C)NC(C)(C)C,FP +COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC,TP +CC(CC(=O)Nc1ccc(cc1)O)O,TN +N1[C@@H]([C@H]1c1ccccc1)c1ccccc1,TP +Nc1ccc(c(c1)Cl)Cl,FP +CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C,TN +O=Nc1nccn1C,TP +COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP +O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,TP +Cc1cccc2c1nc1c(c2)ccc2c1cccc2,FP +[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-],TN +COc1nc(NC(=O)NOS(=O)Nc2ccccc2C(=O)N(C)C)nc(c1)O,TN +OC(=O)[C@H](CSC(=C(Cl)Cl)Cl)N,TP +c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31,TP +Nc1cc(N)c(cc1N=Nc1ccccc1)C,TP +CC(=O)OCc1ccccc1[N+](=O)[O-],TN +CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C,TN +O=C(c1ccccc1)OOC(=O)c1ccccc1,TN +OC(c1c(C)cccc1[N+](=O)[O-])O,TP +C#C[C@@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,TN +CC1C(C)(C)Nc2c(C1(C)C1C(C)(C)Nc3c(C1(C)C)cccc3)cccc2,TN +COCCOCCOP1(OCCOCCOC)NP(OCCOCCOC)(OCCOCCOC)NP(N1)(OCCOCCOC)OCCOCCOC,TN +C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O,TN +[O-][N+](=O)C1CCCC1,FN +Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C,FP +Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,FP +CCOc1ccccc1OCC1CNCCO1,FP +O=CCC(C)C,TN +[O-][N+](=O)c1ccc2c3c1[C@@H]1O[C@@H]1c1c3c(cc2)ccc1,TP +Cc1cc2-c3ccccc3Cc2cc1C,FP 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-[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl,TN -O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl,TN -CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,TN -COc1cccc(c1C(=O)N)OC,FP -O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,NA -[O-]S(=O)(=O)[O-].[Fe+2],TN -CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O,TN -CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,TN -Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,TN -Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F,TN -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,TN -CC1OC(C)OC(OC(O1)C)C,NA -Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,TN -O=C(N(C)C)Nc1ccc(cc1)C(C)C,FN +CC(=O)OCc1c2ccccc2c(c2c1cccc2)C,TP +[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4ccc3,TP +Fc1ccc(cc1)C1OC1C(=O)c1ccccc1,TN +COc1ccccc1O,FP +CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,TP +c1ccc2c(n1)c1ccc3c(c1cc2)nccc3,TP OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,TN -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,FP -CCCN(C(=O)SCc1ccccc1)CCC,TN -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,TN -[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,NA -O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,TN -OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C,TN -CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C,FP -C[N+]1(C)CCCCC1.[Cl-],TN -OC1CC[N+](CC1)(C)C.[Cl-],TN +Clc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],TP +C=CC(=O)OCCN(C)C,TN +Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],TP +c1ccc(cc1)P(c1ccccc1)c1ccccc1,NA +[O-][N+](=O)c1c(C)ccc2c1cccc2,TP +C/C=C/c1ccc(cc1)OC,TN +N#Cc1ccccc1C,TN +OC(=O)COc1ccc(cc1C)Cl,TN +[O-][N+](=O)c1ccccc1Br,TP +ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl,TN CNC(=O)O/N=C(/C(=O)N(C)C)\SC,TN -CN(C(=O)C#N)C,NA -CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C,TN -CNC(=O)ON=C(SC)C,TN -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,FP -CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2],TN -CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,TN -CCCn1c(OCCC)nc2c(c1=O)cccc2,TN -Cc1cc(C)nc(n1)Nc1ccccc1,TN -Cc1cc(C)nc(n1)N,TN -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,NA -CNC(=O)Oc1cc(C)c(c(c1)C)SC,TN -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,FP -Cc1nnc(c(=O)n1N)c1ccccc1,TN -Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1,FN -COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,TN -C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,TN -C#CCOC(c1ccc(cc1)Cl)C(=O)NCCC(=O)O,TN -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,TN -FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F,FP -COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN -NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN -COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN -Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN -N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F,TN -N#Cc1ccc(cc1)C1(O)N(C(=O)NN=C1c1cccc(c1)C(F)(F)F)c1ccc(cc1)OC(F)(F)C,TN -OC(=O)c1cccc(c1)C(F)(F)F,TN -N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,TN -N#Cc1ccc(cc1)C(=O)O,TN -COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,TN -COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,TN -COc1nccc(c1S(=O)(=O)O)C(F)(F)F,TN -COc1nccc(c1S(=O)(=O)N)C(F)(F)F,TN -Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O,TN -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O,TN -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O,TN -Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O,TN -CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl,TN -OCC(C1(Cl)CC1)(Cc1ccccc1Cl)O,TN -COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,TN -COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O,TN -FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F,TN -FC(COc1cccc(c1S(=O)(=O)NC1=NN=C[N]1)C(F)(F)F)F,TN -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,TN -Clc1nnc(c(c1)O)c1ccccc1,TN -COc1cc(Cl)nnc1c1ccccc1,TN -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,TN -NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,TN -FC(CCc1ccccc1S(=O)(=O)N)(F)F,TN -ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl,NA -O=c1[nH]cc(cc1O)C(F)(F)F,FN +CCCCCCCCCCCCOS(=O)(=O)O,TN +O=NN1CCC[C@@H]1c1cccnc1,TP +CCCCC/C=C\C=C/C=O,FP +CC(=O)OC=C,TN +OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP +O[C@@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C,TN +Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,TP +CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,TP +Brc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP +Oc1cc2cccc3c2c2c1c(ccc2cc3)[N+](=O)[O-],TP +CCCCN(CCCC)CCO,TN +O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3,TP +COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3CCO4)cc(c1c2=O)OC)O,TN +COC(=O)[C@@]12O[C@@]2(CC)[C@@](NC1=O)(C)O,TP +CNc1ccc2c(c1C)nc(c(n2)C)C,TP +CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2,TP +Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2,TN +O=C1c2c(ccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O)[N+](=O)[O-],TP +OS(=O)(=O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TN +CNC1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,TN +CC(COC[C@@H]1OC1)(COC[C@@H]1OC1)C,TP +Cc1cc2c(NC(=O)CCl)snc2cc1,TP +O=NN(CC(=O)C)COC(=O)C,TP +O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl,TP +CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,TP +C([C@@H]1OC1)Cc1ccccc1,TP +OCCN(C(=O)Nc1ccccc1)C,TN +NC(=O)NNC(=O)N,FP +[O-][N+](=O)c1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP +OC1CC2C(C1(C)CC2)(C)C,TN +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,TN +[O-][n+]1ncc2c(c1)cccn2,TN +CCOC(=O)C=C,TN +OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,TN +COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1CC2C3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,NA +O=CC1=CC2(O)CC(CC2C2(C1(C=O)C2)C)(C)C,TP +Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,TP +OS(=O)(=O)O.OCc1c2ccc3c(c2cc2c1cccc2)cccc3.[Na+],TP +CCOc1cc(ccc1OCC)NC(=O)OC(C)C,TN +COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1,TP +CC(=O)Nc1ccc(c(c1)N=[N+](c1cc(ccc1C)NC(=O)C)[O-])C,TN +Oc1n(/N=C/c2ccccc2)nnc2-c1nc1c2cccc1,TP +COc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP +CC(=O)Nc1ccc(cc1)N=Nc1cc(C)ccc1O,TP +C[C@@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@@H](C(=O)O)Cc1ccccc1,TN +C=CC(=O)NC(CC(=O)C)(C)C,TN +Clc1ccc(cc1)C[C@@H]1OC1,TP +CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC,TN +CSCC(C(=O)O)N,TN +CC(=O)C1(CCNCC1)c1ccccc1,NA +[O-][n+]1c[nH]c2-c(c1N)ncn2,TP +CN(N=Nc1ccc(cc1)C(=O)O)C,TN +OCNC(=O)c1ccc(cc1)Cl,TN +OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1,TP +Nc1ccc2c(c1)cns2,TP +Nc1cccc2c1c1ccccc1cc2,FP +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2,TP +O=C1C=CC(=O)N1,NA +COc1ccc(c(c1)/N=N/c1c(O)ccc2c1cccc2)OC,TP +[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,TP +Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP +COc1ccc(cc1)C1OC1C,TP +N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,TN +Cn1cnc(c1c1ccccc1)[N+](=O)[O-],FP +O=CC1C(=CCC2C1(C)CCC1C2(C)CCCC1(C)C)C=O,TN +c1ccc2c(c1)oc1c2cccc1,FP +CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+],TN +CCc1nn(c(c1Cl)C(=O)N)C,TN +COc1nncc2c1cncc2,TN +Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N,TP +CC(=O)Nc1nc(NC(=O)C)nc(n1)c1ccc(o1)[N+](=O)[O-],TP +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,TN +N#CCc1ccc(cc1)Cl,TN +[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1,TP +COCCN(c1c(C)cccc1C)C(=O)CCl,TN +O=CNc1ccccc1,FP +COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC,FP +CCCc1ccc2c(c1)OCO2,TN +C=C[C@@H]1C[C@@H]2C[C@H]1C=C2,TN +CC(CCCCCCCOC(=O)C(=C)C)C,TN +[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O,TP +O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O,TP +CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC,TP +OC1C=CC=CC1O,TP +NNc1ccc(cc1)C(=O)O,TN +CC[C@H]([N+](=O)[O-])CO,TN +O=C1C=CC(=O)c2c1c(O)ccc2,TP +CN(c1nc(nc(n1)N(C)C)N(C)C)C,TN +CCCCCCOC(=O)c1ccccc1,TN +Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,TN +ClCc1ccncc1,TN +COc1nsc2c1cc(cc2)[N+](=O)[O-],TP +OC[C@H]([C@H](CO)O)O,TN +Nc1cc2cccc3c2c2c1cccc2cc3,TP +OCCS,NA +Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C,TN +O=C(Nc1snc2c1cccc2)Nc1ccccc1,TN +Nc1c2cc(C)ccc2nc2c1cc(C)cc2,TP +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCCC2,TP +Oc1cccc2c1ccc1c2ccc2c1cccc2,TP +Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-],TP +[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-],TP +COc1cc2nc3cc(N)ccc3nc2cc1N,TP +O1C=CC2C(C=C1)O2,FP +COc1ccc2c(c1)C1CCCCC1C=C2,FN +CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C,TN +NNC(=O)CN(c1ccc2c(c1)cccc2)C,FP +CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C,TP +OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,TP +Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C,TP +Cc1cc(C)cc(c1)/N=N/c1c(O)ccc2c1cccc2,FP +CC(=O)OCc1ccc(cc1)[N+](=O)[O-],FN +ONc1cccc(c1)c1ccccc1,FP +OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N,TN +CCN(c1ccccc1)N,FN +C=CCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP +O=CC[C@H](CCC=C(C)C)C,TN +Oc1cccc2c1c1cc3ccccc3cc1c1c2cccc1,FP +CCN(c1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC,FN +CNc1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C,FN +c1ccc2-c3cc4c(nc3C3C(c2c1)O3)ccc1c4cccc1,FN +O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl,TN +Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1,TN +CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,TN +CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,TN +COc1ccc2c(c1)C1CCCCC1C1C2O1,TN +CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)NC(=O)C)cccc2,TP +NC(=O)[C@H]1CO1,TP +N[C@H](C(=O)O)CS/C(=C/Cl)/Cl,TP +CCn1c2ccc(cc2c2c1cccc2)N,TP +OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,TP +CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O,TN +COC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COCC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC,NA +CC(c1ccccc1)N(C)C,TN +O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2,FN +Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl,TN +BrC[C@H](c1ccccc1)Br,FN +COc1ccc(cc1)CN(c1ncccn1)CCN(C)C.Cl,TN +COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O,TN +Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1,TP +c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3,TP +OC(=O)C1CC1,TN +O=Nc1c(nc2n1cc(s2)C)c1ccc(cc1)[N+](=O)[O-],TP +CC(=O)NC(C(=O)O)CCP(=O)(O)C,FP +CC(OC(=O)CC(=O)OC(C)C)C,TN +COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3,TP +COC(C)(C)C,FP +O=C1CCCc2c1ccc1c2ccc2c1cccc2,TP +CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,TN +CCCCOCCO,TN +O=C1C=CC(=O)C=C1c1ccccc1,TN +O=C(c1ccccc1O)Oc1ccccc1,TN +COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2,TP +Fc1ccc(c2c1ccc1c2cccn1)F,TP +Nc1ccc2c(c1/N=N/c1ccc(cc1)[N+](=O)[O-])cccc2,TP +COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N,TN +OC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)Cn1ccnn1,NA +ClC(C(=O)C(Cl)(Cl)Cl)Cl,TP +O=CC(=C(Cl)Cl)C(Cl)Cl,TP +CC(=O)Nc1ccc2c(c1)cccn2,TP +N#CC(/N=N/C(C#N)(C)C)(C)C,NA +COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,TN +ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC.Cl.Cl,TP +COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O,TN +c1ccc2c(c1)c(OCC1CO1)ns2,TP +CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,TN +CNC(=O)ON,TP +COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,TN +[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-],TP +CCCCCOC(=O)C=C,TN +Cc1cnc2c(n1)c1nc(n(c1cc2C)C)N,TP +CCN(c1ccccc1)CC,TN +[O-][N+](=O)c1ccc2c(c1)cccc2,TP +O/N=C/C1N(CCCN(C)C)C=CN1C,TN +OC(=O)CCN[N+](C)(C)C,TN +CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)O)O2)C)C,TP +O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O,TN +CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,TN +Ic1cc2cccnc2c(c1)C(=O)O,TN +Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1,TP +CN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,TP +CC(N)C,TN +O=Cc1ccc(cc1)N,FP +OCCOCCO,TN +CCNc1nc(Cl)nc(n1)NC(C)(C)C,TN +OCc1ccc2c(c1)c(CO)c1c(n2)c2ccccc2cc1,TP +CC(=O)Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,FP +Cc1cn(CC(CN=N#N)O)c(=O)nc1OC,TP +Cc1cccc2c1cc1c(c2)ccc2c1cccc2,TP +O=C(NNC(=O)OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C,TN +Oc1ccc2c(c1N)cccc2.Cl,FP +Cc1ccc2c(c1)C(C)C1C(=Nc3c1cccc3)N2C,TP +CCCCCCCCON(C(=O)c1ccccc1)OC(=O)C,TP +[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,TP +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,TN +OC(=O)CCCCC(=O)O,TN +O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,TP +ClCC(=C)Br,NA +COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C,TN +Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O,TN +CCC/C=C/C(=O)O[C@@H]1C(C)(C)C[C@@H]2[C@]1(O)C=C(C=O)[C@@]13[C@@]2(C1)C(=O)O[C@@H]3O,TP +Nc1ccc(cc1Cl)C(F)(F)F,TN +Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,TP +Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,TP +[O-][n+]1c2ccccc2nc2c1cccc2,TP +OCc1ccc(o1)C=O,FN +CCOc1ccc(cc1)NC(=O)C[C@H](O)C,FN +Cc1ccc(cc1)C,TN +ClCC1=C(Br)C(=O)OC1,TP +OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl,FN +CCCCCCC(OC(=O)C)C/C=C/CCCCCCCC(=O)OC,TN +Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O,TN +CCCCCCCCCCCCCC(=O)[N-][N+](CC(O)C)(C)C,TN +COc1cccc(c1C(=O)N)OC,FP +O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1,TN +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,TN +CCCCCCCCC(=O)OCC=C,TN +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,TN +Clc1cc(O)c(c(c1)Cl)Cl,TN +Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@@H]1C=CO[C@@H]1O2)CCC(O)(C)C,TP +COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP +OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C,TN +CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC,TP +ONC(=O)c1ccc2c(c1)cccc2,TP +[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-],TP +CCN(CCn1nc2-c3ccc(cc3Sc3c2c1ccc3CO)Cl)CC,TP +Sc1[nH]cnc2-c1ncn2,TP CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,FP -N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl,TN -Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)O)/C(F)(F)F,TN 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-CC(C1=C/C(=C/C=C/2\C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)/C=C(C1=O)C(C)(C)C)(C)C,TN -CC[C@]1(OCCc2c1[nH]c1c2cccc1[C@H](O)C)CC(=O)O,TN -C=C1CC[C@H]2C[C@@H]1C2(C)C,TN -C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O.OC(=O)COc1ccc(cc1Cl)Cl,TN -OC/C(=C(/CO)\Br)/Br,NA -O[C@@H]1C=C[C@@H]2[C@H]([C@H]1O)O2,TP -O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C,FP -N#Cc1ccc(cc1)[C@]1(C)OC1,TP -CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl.Cl.Cl.O,TP -OC/C=C/Cl,TP -Cn1sc(cc1=O)Cl.Cn1sccc1=O,TP -c1ccc2c(c1)c(OC[C@H]1CO1)ns2,TP -CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C)C(=O)C,FP -O1C[C@@H]1COc1ccc(cc1)Cc1ccccc1,TP -CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N,TP -O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,TP -CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\c1scnc1C,TN -CC(=CCc1ccc(c2c1oc1cc3O[C@@H]4[C@@](c3c(c1c2=O)O)(O)C=CO4)O)C,TP -CC(=O)OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C,TN -O=CC1=C2CC(C[C@@H]2[C@H]([C@@]2([C@@]1(C=O)C2)C)O)(C)C,FN -Nc1ccc(c(c1)N)C,TP 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