From 7bbe4c444523f281d07f79aa8d0a4719668c3c80 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Sat, 20 Mar 2021 00:14:10 +0100 Subject: manuscript update --- crossvalidations/predictions/cdk/lazar-all.csv | 15987 +++++++++++------------ 1 file changed, 7724 insertions(+), 8263 deletions(-) (limited to 'crossvalidations/predictions/cdk/lazar-all.csv') diff --git a/crossvalidations/predictions/cdk/lazar-all.csv b/crossvalidations/predictions/cdk/lazar-all.csv index c5b8cc6..424d0c7 100644 --- a/crossvalidations/predictions/cdk/lazar-all.csv +++ b/crossvalidations/predictions/cdk/lazar-all.csv @@ -1,8309 +1,7770 @@ -O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O,NA -NNC(=O)CNC(=O)/C=N#N,NA -N1C(=O)/C(=N#N)/C=NC1=O,NA -NC(=O)CNC(=O)/C=N#N,NA -CCCCN(CC(C1=C/C(=N#N)/C(=O)C=C1)O)N=O,NA -NC(C(=O)O)COC(=O)/C=N#N,NA -CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O,NA -O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C,NA -Nc1nc(N)nc(n1)N,NA 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+O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,TP +O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N,TN +CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C,TP +CCOC(=O)N(CCOC(=O)C)N=O,TP +CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C,TN +CCCCCCOC[C@H]1CO1,FN +CC1=CC(C)(C)Nc2c1cccc2,NA +CC/C=C/C=C/C=C/C=C/C=C/SCC(CO)O,FP +CC(COC(=O)C(=C)C)C,TN +CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C,TP +CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C,TN +ClC[C@@]12[C@H](Cl)[C@@H]([C@H]([C@]2(CCl)C(Cl)Cl)CC1(Cl)Cl)Cl,FN +CCOP(=S)(S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC)OCC,FN +COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP +OC(=O)CCl,FP +NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N,TN +Cc1cnc(c(n1)C)C,TN +Nc1cccc2-c3c(Cc12)cccc3,TP +C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC,FN +COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],TN +O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1,TN +O=NN(Cc1ccc(cc1)F)C,TP +CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C,TN +[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,TP +OCCCCO,FP +COc1cc(OC)nc(n1)Cc1n(C)nc(c1C(=O)O)Cl,TN +Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1,TN +OCCCCN(N=O)C,TP +Clc1ccc(c(c1)N)[N+](=O)[O-],TP +COP(=S)(SC(C(=O)O)CC(=O)O)OC,TN +C#CCOCC[n+]1ccccc1/C=N/O,NA +O=C(C(C)C)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C(C)C,TP +C1CCC2(CC1)CO2,TN +OCCNC(=O)CSc1nc(Cl)cc(n1)Nc1c(C)cccc1C,NA +O=NN(C(=O)N)CCC(=O)O,FN +[O-][n+]1ncc2c(c1)ccnc2,TN +COC(=O)C1=CCCN(C1)C,TP +COc1ccc(cc1)N,TP +CC(Cl)C,FN +Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O,TN +CNc1ccc(cc1)[N+](=O)[O-],TP +CC(F)(F)F,TN +COC(=O)c1ccccc1O,FN +CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,TN +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-],TP +CC/C=C\C#N,TN +O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2,FP +CN(c1ccc(cc1)N=Nc1ccccc1)C,TP +CCN(CC)N,TN +CCOC(=O)[C@@H](O)C,TN +Nc1cc(nn1C)C1CC1,FN +OC(=O)C1=CC(N(C1(C)C)O)(C)C,TN +CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C,TP +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 +Nc1ccc(c(c1)[N+](=O)[O-])C,TP +Cc1cc(cc(c1)C)[N+](=O)[O-],TP +NC(C(=O)O)CS/C=C/Cl,FN +CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1,TP +[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-],TP +[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,FP +OC(=O)C(CC(=O)O)(CC(=O)O)O.CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,TN +OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C,TN +[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1,FP +Clc1cc(Cc2cc(O)c(c(c2)Cl)N)cc(c1N)OS(=O)(=O)O,NA +Nc1c(C)cccc1O,FP +BrN1C(=O)CCC1=O,TP +N#Cc1cccc(c1)C,TN +Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP +Br[C@H]([C@H](Br)C)CO[P@](=O)(OC[C@@H]([C@H](Br)C)Br)OC[C@@H]([C@H](Br)C)Br,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 +CC(=O)OCC12OOC2(C)c2c(O1)cccc2,TP +C1CCC=CC1,TN +OCCN1CC1,FN +CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,TP +Clc1cccc(c1)C(F)(F)F,TN +Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl,TN +Cc1ccc2c(c1)c(C)c1c(c2)cccc1,TP +O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br,NA +O=C(c1ccccc1N)OCCc1ccccc1,NA +Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2,TP +O=NN(C(=O)O/N=C(\SC)/C)C,FN +O=c1nc[nH]c(=O)[nH]1,TN +O=C(C1OC1c1ccc(cc1)Oc1ccccc1)c1ccccc1,TN +O=CN(c1ccc(cc1)Oc1ccc(cc1)Cl)O,TP +C[C@@H](Nc1ccc(cc1)N[C@@H](CCC(C)C)C)CCC(C)C,TN +Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,TN +O[C@H]1C=Cc2c([C@@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,TP +CS(=O)(=O)C,TN +CC1(OC1)c1ccc(cc1)Cl,FN +CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,TN +OC(C(F)(F)F)C(F)(F)F,TN +COP(=O)(OC)O,FP +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1,TP +C=C1[C@H]2CC[C@@H](C1(C)C)C2,TN +CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CCCCC)c(c(c1)O)C(=O)O,FP +CNC(=O)N(c1nc2c(s1)cccc2)C,NA +OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP +OC(=O)c1n[nH]c(n1)S(=O)(=O)N,TN +ClCc1ccc(cc1)OC,TN +CCOCCOC(=O)/C=C\c1ccc(cc1)OC,TN +ONc1cc2c([nH]1)cccc2,TP +CC(=O)c1ccc(s1)[N+](=O)[O-],TP +CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,FN +CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,TN +Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,TP +OC1CCC2(CC1)NC(=O)C(C2O)(O)c1cc(C)ccc1C,TN +Cc1ccc(cc1)/N=N/NCc1ccc(cc1)[N+](=O)[O-],TP +OC/C=C/c1ccccc1,TN +Clc1ccc(cc1)Cn1c2ccc(cc2c(c1C)/C=N/OCc1ccc(cc1Cl)Cl)[N+](=O)[O-],FP +Nc1ccc2c(c1)c(Cl)ns2,FN +BrCCCCCBr,TP +Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C,TP +CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O,TP +COc1cccc2c1C(=O)c1c(O)c3C(O)CC(Cc3c(c1C2=O)O)(O)C(=O)CO,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 +CCC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,TP +Nc1ccc(cc1)c1ccc(cc1)N.Cl.Cl,TP +COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC,TN +CC(CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC(C)C)C,TP +N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,NA +[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3,TP +NC(=N)N/N=C/1\C=C/C(=N\NC(=S)N)/C=C1,NA +CCOc1cccc(c1)N,FN +Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1,TP +C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,TN +ClC[C@H](Cl)C,TP +COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O,FP 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+Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,TP +Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O,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 +[O-][N+](=O)c1cccc(c1)c1ccc(c(c1)[N+](=O)[O-])O,TP +Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2,TP +OC1C=Cc2c(C1O)ccc1c2nccc1,FN +Nc1ccc(c(c1)S(=O)(=O)O)N,TN +O=NN(C(=O)c1ccccc1)C,FN +Nc1ccc2c(c1)cc1c(n2)cccc1,TP +COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3,TP +NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O,TN +CCCSP(=O)(SCCC)OCC,TN +Oc1cccc(c1)/C=N/c1snc2c1cccc2,TP +OCc1ccnc2c1cccc2,FP +O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1,TN +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl,TP +ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,TN +Nc1cc(cc(c1O)Cl)[N+](=O)[O-].Cl,TP +OC(=O)COc1ccccc1,TN +O=Nc1cccc(c1C)[N+](=O)[O-],FP +COc1nsc2c1cccc2N,TP +N#CCNC(=O)c1cnccc1C(F)(F)F,TN +OC(=O)c1ccc(c(c1)N)C,TP +ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl,FP +CN(CCN(c1ccccc1)Cc1ccccc1)C,TN +[O-][n+]1cccc(c1)C1CCC(=O)N1C,TN +O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1,TP +O=CC1=CC2CC(CC2C23C1(C2)C(O)OC3=O)(C)C,TP +CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,NA +Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC,TN +OC1=C(O)C(=O)C1=O,TN +CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,TN +C1CC[C@@]2(CO1)CO2,TP +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,TN +[O-][N+](=O)[CH-]CCC,FP +COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP +COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O,TN +BrC(C1=C(Cl)C(=O)OC1O)Br,TP +CCCCN=NC(OO)(C)C,TP +Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl,TN +Nc1ccc2c(c1)nc1c(n2)cccc1,TP +Cc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP +COc1cc2N(C)C3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,TN +Nc1ccc(cc1)CCc1ccc(cc1)N,TP +Cc1cc2ccccc2c(c1)C,FP +C=CCN1C2C1c1ccccc1-c1c2cccc1,TP +C1CCCCC1,TN +ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1.Cl.Cl,TP +Clc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP +CCOc1ccc(cc1)[N+](=O)[O-],TP +CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,TN +S=C(NC1CCCCC1)NC1CCCCC1,TN +O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)cc(c1c2ccc2c1cccc2)C,FP +CC(=O)OCN(N=O)CCCl,TP +CCCCCCCCCCCCO,TN +CC(=O)Nc1ccc2c(c1)cccn2,FN +[O-][N+](=O)c1cc[n+](c2c1cccc2)[O-],TP +OS(=O)(=O)O.OCc1c2ccc3c(c2cc2c1cccc2)cccc3.[Na+],TP +CCCCCCCOc1ccccc1NC(=O)O[C@@H](CN(CC)CC)C.Cl,TN +NCCS,TN +ClCC1=C(Cl)C(=O)O[C@H]1O,TP +OC(=O)CCC(=O)O.[Na+].[Na+],TN +NS(=O)(=O)c1cccc2c1nccc2,TN +BrCC(=O)NCc1ccccc1,TP +CC[C@H](NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP +[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3,TP +O/N=C/C1N(CCN(C)C)C=CN1C,TN +ONc1ccc(cc1)C,TP +OC1C=Cc2c(C1O)ccc1c2cccc1,TP +N#Cc1ccc(cc1)C1(C)OC1,TP +NCCNCCO,FN +O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,TN +FC(C(C(Cl)(F)F)(F)F)Cl,TN +CCCCN(CCCCO)N=O,TP +C[N+]1(C)CCCCC1.[Cl-],TN +OCC(Cl)(Cl)Cl,TP +Fc1cccc2c1cccn2,TP +Oc1c2ccccc2nc2c1cccc2,FP +C/C(=C\C)/CCl,FN +O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,TN +Clc1ccc(cn1)Cl,TN +O[Cl](=O)(=O)=O.C[N+]1=CC=C(CC1)c1ccccc1,TP +CC(=O)Nc1ccc(cc1)c1ccc(cc1)N,TP +Fc1cccc2c1nccc2,TP +c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4cc1c3cccc1,TP +Brc1ccccc1,TN +OC(=O)C([C@](C([C@@](C([C@@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,TN +[O-][N+](=O)c1ccccc1Cl,FN +c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3,TP +[O-][N+](=O)c1ccccc1C(=O)Cl,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 +O1C[C@@H]1COc1cccc(c1)OC[C@@H]1OC1,NA +Oc1ccc(cc1)Nc1ccc2c(c1)cccc2,FP +O=C1NS(=O)(=O)c2c1cccc2,TN +CCCCCC(=O)OC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)C(=O)C,TN CN1CN(C)CSC1=S,NA -[O-][N+](=O)c1cccc(c1C)N=[N+](c1cccc(c1C)[N+](=O)[O-])[O-],NA -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,NA -C=CCN(CC=C)N=O,NA -OCc1ccc(cc1)F,NA -COc1cc(Cl)c(cc1Cl)OC,NA -CN(CCN(C)C)C,NA -Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O,NA -NCC(=O)Nc1ccccc1,NA -O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3,NA -N#Cc1cccc(c1)C#N,NA -c1ccc(cc1)Oc1ccccc1,NA -[O-][N+](=O)c1ccc2c(c1)cc[nH]2,NA -CC(CC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,NA -Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N,NA -O=C=Nc1cccc(c1C)N=C=O,NA -OCc1ccc2c3c1ccc1c3c(cc2)ccc1,NA -ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,NA -c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,NA -[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-],NA -OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO,FP -Cc1ccc(cc1)C(O)(C)C,NA -OCC1OC(C(C1O)O)n1cnc2c1nc(N)nc2NO,NA -[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O,NA -OC(=O)C(Cc1ccc(c(c1)O)O)(N)C,FP -ClCc1ccccn1,NA -c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4,NA -CC(=O)/C=C\c1ccccc1,NA -CCc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],NA -Clc1cccc(n1)C(Cl)(Cl)Cl,NA -NC(=N)NC#N,NA -OCCN(C)C,NA 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+CN=NO,TP +COc1cc(CNC(=O)C(Br)C)ccc1OC,TP +NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C.Cl.O.O,TN +CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C,TN +CC[C@H]([C@@H](CO)C)C,TN +OC(=O)/C=C\C(=O)O,TN +OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O.[Na+].[Na+],FN +Clc1ccc2c(c1)nc([nH]2)C,TP +COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,TP +Nc1ccc(cc1N)c1ccc(c(c1)N)N,TP +CCCCOC(=O)c1ccccc1C(=O)OCCCC,TN +[O-][N+](=O)c1cc2c(c3c1cccc3)ccc1c2cccc1,TP +CC(=O)Nc1nnc(s1)c1ccc(o1)[N+](=O)[O-],TP +CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O,TN +O=Cc1ccc(cc1)Cl,TN +CC(C(C)C)C,TN +C/C=C/c1cc(OC)c(cc1OC)OC,FN +Oc1c2c(O[C@@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,TN +O/N=C(/c1ccc2c(c1)nc([nH]2)NC(=O)OC)\c1ccc(cc1)F,FN +COc1nncc2c1cccn2,TN +[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-],TP +O=c1oc2cccc3c2c2c1cccc2cc3,FP +O/N=c/1\[nH]c2c(n1C)cc(cn2)c1ccccc1,TP +NCCCCC(C(=O)O)N,FN +CN(CCCNc1c2ccccc2nc2c1ccc(c2)[N+](=O)[O-])C,TP +CCCCCCCCCCSCn1cc[n+](c1)C,FN +COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1,TP +CC[N+](=NC)[O-],TN +CCC(Nc1snc2c1cccc2)C,TN +NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1,TN +C[C@@H]1CC[C@H](C(=O)C1)C(C)C,FN +C=Cc1ccccn1,TN +CS(=O)(=O)O,TN +O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)N)CNC(C)(C)C,FN +Nc1cc(N)c(cc1/N=N/c1ccccc1C)C,TP +CCCBr,FP +OCc1nc(Nc2ccccc2)nc(c1)C1CC1,NA +C=CC(=O)N(C[C@@H]1OC1)C[C@@H]1OC1,TP +Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,TN +O=C1CCC(N1)C(=O)N1CSCC1C(=O)O,TN +Cn1cnc(c1Sc1ncnc2c1nc[nH]2)[N+](=O)[O-],NA +COc1cc(ccc1N)c1ccc(c(c1)OC)N.Cl.Cl,TP +CC(=C/C(=N/Nc1nncc2c1cccc2)/C)C,NA +OC(c1ccc(cc1)CCc1ccccc1)Cn1cncc1,FP +OCc1c2ccccc2c(c2c1cccc2)C,TP +OC(=O)c1ccc(cc1N)S(=O)(=O)C,TN +Clc1ccc(c(c1)[N+](=O)[O-])Cl,FN +O=NN1CCC(=O)NC1=O,TP +Cc1c(C)c(Br)c(c(c1Br)Br)Br,TN +OC(=O)/C=C/C(=O)CC(=O)C,TN +O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP +COC(=O)Nc1nc2c([nH]1)cc(cc2)O,NA +OC[C@H]1O[C@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1,TN +CC[n+]1c2ccccc2nc2c1cccc2.CCOS(=O)(=O)O,TP +O=C(C(C)C)Nc1snc2c1ccc(c2)Cl,TN +COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP +CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C,TN +COc1cc2Oc3c4c(CCN([C@H]4Cc4ccc(c(c4)Oc4ccc(C[C@H]5c2c(c1)CCN5C)cc4)OC)C)cc(c3OC)OC,TP +O=C1C=CC(=O)c2c1c(O)ccc2O,TP +C=CC(=O)OCCCCCCOC(=O)C=C,TN +O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(nc1=O)N)COP(=O)(O)O,TN +c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3,FP +COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,TP +ONc1ccc(cc1)Sc1ccccc1,TP +COC1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,TP +OC(=O)[C@@H](CCl)Cl,FP +O=Nc1ccc(cc1)C(=O)C,TP +Nc1c2CCCCc2nc2c1cccc2,TP +NC(C(=O)O)Cc1ncn[nH]1,TN +COc1c2ccccc2nc2c1cco2,TP +CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,TP +C[C@H]1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,TN +c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,NA +COC(=O)C1=C(CC)[C@@H](OC1=O)C,TP +Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1O3)c2,TP +COc1ccc(cc1)O,FP +OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-],FP +BrCC(CBr)Br,TP +CCOC(=O)C(NC(C(=O)N1C2CCCCC2CC1C(=O)O)C)CCc1ccccc1,TN +O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+],TN +OC(=O)[C@H](O)C.[Na+],TN +CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C,TN +O=NN(c1ccccc1)O,FN +CN(CCN(c1ccccn1)Cc1ccccc1)C,TN +NCC(=O)O.Cl,TN +Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1,TN +Clc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP +COc1ccc(cc1)CC=C,TN +NC(=S)NCC=C,TN +CCN(N(N=O)O)CC,TP +Oc1cc2ccccc2c2c1cccc2,TP +CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,TP +CC(N=C=NC(C)C)C,TN +COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],TP +N#Cc1cc(c2ccncc2)c(nc1O)C,NA CCCCCOc1ccc(cc1)N=O,TP -ClCCNc1ccc(cc1)C,TP -Cc1ccccc1O,NA -BrCC(CCOP(=O)(OCCC(CBr)Br)OCCC(CBr)Br)Br,NA -COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,NA -N#CC(Cl)(Cl)Cl,NA -O=C1C=CC(=O)c2c1c(O)ccc2,NA -O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-],NA -Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],NA -C[C@@H]1O[C@@H]1C,FN -ClCCN(c1ccc(cc1)C[C@H](C(=O)O)N)CCCl,NA -C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O,NA -Oc1ncc(c(n1)O)F,NA -CCCCSCCC(C(=O)O)N,NA -O=C1c2ccccc2C(=O)c2c1ccc(c2N)C,NA -[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O,NA -O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1,NA -CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC,NA -COC(=O)C1(OC1(CC)C(O)C)C(=O)N,NA -Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,NA -Oc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],NA -OS(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)O)N)N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)S(=O)(=O)O,FN -OC1C(O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],NA -Oc1ccc2c(c1)c1c(cc2)ccc2c1nc([nH]2)C,NA -c1ccc(cc1)c1nc2c(o1)cccc2,NA -CC(ON(C(=O)c1ccccc1)OC(=O)C)C,NA -CC(c1cc(ccc1N)c1ccccc1)C,NA -ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,NA -COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C,NA -[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1,NA -CCS,NA -FC(Br)(Cl)F,NA -N#N=NCc1ccccc1,NA -Cn1c2ccccc2c2c1cccc2,NA -CC/C=C\C#N,NA -O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,TP -COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)C,NA -OCc1ccc2-c3c4c(-c2c1)cccc4ccc3,NA -COC(=O)CCCC(=O)OC,NA -NC(=N)c1ccccc1,NA -CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,NA -BrN1C(=O)CCC1=O,FN -S=c1c2cc3OCCOCCOCCOCCOCCOCCOc4cc1c(n(c2cc3)C)cc4,NA -CNC(=O)NO,NA -Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-],NA -[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1,NA -NCCS(=O)(=O)O,NA -Nc1ccccc1S(=O)(=O)O,NA -[O-][n+]1ncc2c(c1)nccc2,FP -Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,NA -Cc1ccc2c(c1)ccc1c2cc2ccccc2c1,NA -CN(N)C,NA -c1ccc2-c3c(Cc2c1)ccc1c3c2ccccc2cc1,NA -c1ccc2c(c1)cncc2,NA -O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,NA -CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CCCC)CC,NA -Nc1cccc(c1)S(=O)(=O)O,NA -[O-][N+](=O)c1ccc2c(c1)CC=C2,NA -OC(=O)CCN=N#N,NA -Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1c(O)ccc3c1cccc3)cccc2,NA -OC1C2OC2c2c(C1O)c1ccc3c(c1cc2)cccc3,TP -OC(COc1ccc(cc1C1CCCC1)O)CNC(C)(C)C,NA -CCCCC(CCCC)(CCC)S,NA -FC(c1ccccc1)(F)F,NA -O=C(c1ccccc1N)OC1CCCCC1,NA -N#N=Nc1nc2c(n1C)c1ccccc1cc2,NA -NC1CC(C)(C)N(C(C1)(C)C)O,NA -ON1C(=O)CCC1=O,NA -CCOC(=O)CC(=O)C,NA -CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,NA 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+CCCOC(=O)C(=C)C,TN +CCCCOCCCC,TN +Cc1ccc(c(c1)[N+](=O)[O-])C,TP +N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,TP +Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)N)N=Nc1ccc(cc1)S(=O)(=O)N,TP +CCOS(=O)(=O)c1ccccc1,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 +Nc1ccc(c(c1)N)C,TP +CCCN(C(=O)NC=O)CCOc1c(Cl)cc(cc1Cl)Cl,TN +Nc1ccc(cc1)Nc1ccccc1,FP +Clc1cccc2c1c1ccccc1o2,FP +COc1ccc(cc1)C(=O)C1OC1c1ccccc1,TN +OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,TN +C[C@H]([C@@H](CCl)Br)Br,TP +ClCCSCCCl,TP +Nc1ccc2c(c1)cc1c([n+]2C)cccc1,TP +c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1,TP +OC(=O)CCC(=O)CC(=O)C,TN +COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C,TP +CC(=O)OCc1c2ccccc2cc2c1cccc2,TP +OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,TP +O=C(C(=O)c1ccccc1)c1ccccc1,TN +OC(=O)C(C(C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,TN +OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C,NA +O=C1NCCN1c1ncc(s1)[N+](=O)[O-],NA 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+[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C,FN +Fc1cnc2c(c1)ccc1c2cccc1,FP +Nc1ncnc2c1cnn2CC(CN=N#N)O,TP +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,TN +COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP +OCNC(=O)CCl,FP +CCCCCCCCCCCCCO,TN +COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+],TN +CC(=O)N(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,TP +CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O,TN +[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-],TP +c1cc2C3OC3c3c2c(c1)c1cc2ccccc2cc1c3,TP +ClCC1=C(Cl)C(=O)OC1O,TP +CCN(CC)CC,TN +Fc1cc2ccccc2c2c1cccn2,TP +CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N,TN +Cc1ccc(c(c1)O)C(C)C,TN +O=C(NC(C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,TN +CC(=O)N(c1snc2c1cccc2)C,FP +O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CNC(C)(C)C,TN +OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1,NA +CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O,TN +CC(=O)OC1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,TP +N[C@@H]1CC[C@H](CC1)N,TN +OC(=O)[C@H]([C@H](C(=O)O)CC(=O)O)CC(=O)O,NA +CCC(OS(=O)(=O)C)C,TP +CN(CC(=O)O)C.Cl,TN +CC(C(CBr)Br)Cl,TP +OC(=O)C1OC1C(=O)O,TN +CCN(c1ccc(cc1)/N=N/c1ccccc1)CC,TN +ONC(=O)c1ccc(c(c1)O)O,FN +O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C,TP +CCCCC/C=C\C=C/C=O,TN +O=Cc1cccc(c1Cl)Cl,TN +C/C=C/c1cc2OC(C)C(C(=O)c2c(=O)o1)O,NA +COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC,TP +C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-],NA +Clc1cc2ccccc2c2c1cccc2,TP +CC(=O)Nc1ccc(cc1)N,FN +[O-][N+](=O)c1ccc2c(c1)csn2,TP +OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Ca+2],TN +COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O,TP +Brc1cc2cccnc2c(c1)C(=O)O,TN +CC(=O)N(c1ccc(cc1)Oc1ccccc1)O,TP +O=NN1CSCC1C(=O)O,FP +[O-][N+](=O)c1cc(ccc1c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP +O=CC(=C(Cl)Cl)Cl,TP +CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C,TP +O=Cc1cccc(c1)Cl,TN +CC(=O)OCC=C,FN +CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2-c1ncn2,NA +O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP +Fc1cc2cccnc2c(c1)F,TP +CCCCCCCCOC(=O)C(=C)C,TN +Oc1cc(O)cc(c1)O,TN +C=CCOC(=O)c1ccccc1N,TN +[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2,TP +COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2,TN +CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,TP +Nc1cc(N)c(cc1N=Nc1cccnc1)C,TP +CC(=O)Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,TP +COc1cc(N)c(cc1N)[N+](=O)[O-],TP +COc1cc2OC3C(c2c2c1c1C(O)CC(=O)c1c(=O)o2)C=CO3,TP +CCNc1nc(N)nc(n1)Cl,TN +O[C@@H]1OC(=O)C(=C1C)Cl,TP +Clc1ccc(c(c1)[N+](=O)[O-])N,TP +ClC1CCN(CC1)N=O,TP +Cc1ccc(c(c1O)C)C,FP +ClCCOCCCl,TP +[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],FN +CC(=O)/C=C\C1=C(C)CCCC1(C)C,TN +Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP +ClCc1c2ccccc2c(c2c1cccc2)Cl,TP +OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl,NA +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,TN +Oc1ccc2c(c1)c1c(cc2)ccc2c1CCN2C,TP +O=NN(CCCC(c1cccnc1)O)C,NA +Fc1cnc2c(c1)c1ccccc1cc2,TP +NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O,TN S=P(N1CC1)(N1CC1)N1CC1,NA -Fc1c(F)c(F)c(c(c1F)Cl)F,NA -CNP(=O)(N(C)C)N(C)C,NA -Brc1cc(Br)cc(c1c1c(Br)cc(cc1Br)Br)Br,NA -CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3,NA -[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-],NA -ClCC#N,NA -CN(CCN(c1ccccn1)Cc1cccs1)C,NA -O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl,NA -[O-][N+](=O)c1cc2ccccc2c2c1cccc2,NA -Oc1ccc(c2c1c(O)c1ccccc1c2O)O,NA -C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](CC1CC(=O)NC(=O)C1)O,NA -OC(=O)c1cccc(c1)[N+](=O)[O-],NA -Clc1ccc(cc1N)C(F)(F)F,NA -c1cnc2c(c1)C1OC1CC2,NA -CCCCOC(=O)/C=C\C(=O)OCCCC,FP -CCCCN(CCCC(=O)O)N=O,NA -Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N,NA -C1CCC2(CO1)CO2,NA -O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C,NA -CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N,NA -CC([N+](=O)[O-])(C)C,NA -CCCCCCCCCC=C,NA -CCC[C@H](C[C@@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](C[C@@H](CCCC[C@@H](C[C@@H]([C@@H](N)C)O)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,NA -[O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-],NA -CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,FP -OCC(CBr)(CBr)CBr,NA -Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C,NA -[O-][n+]1ncc2c(c1)ccnc2,NA -COc1ccc(cc1)N=O,NA -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,NA +[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,TP +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,TN +ONc1ccc(cc1)c1ccccc1,TP +Nc1ccc2c(c1)c(N)c1c(n2)cccc1,TP +COC12OOC2(C)Oc2c1cccc2,TP +OCC(Cc1ccccc1)CN=N#N,TP +CC(C#N)O,FP +CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,TP +O=CC1=CC2CC(CC2C2(C1(C=O)C2)C)(C)C,TP +CCOC(=O)[C@@H](C(=O)C)Cl,TN +Nc1ccc(cc1)N=Nc1cccc(c1N)N,TP +OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,TN +CCC[N+](CC1COC2(O1)CCC(CC2)C(C)(C)C)(CC)[O-],TN +S=c1scc(s1)c1ccccc1,NA +OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,TN 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+BrC[C@H]([C@@H]1CC[C@H]([C@H](C1)Br)Br)Br,TN +O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,FP +CC(c1ccc2c(c1)ccc1c2cccc1C)C,FP +Cc1cc(C)cc(c1)N=Nc1c(O)ccc2c1cccc2,FP +CC(=C)C(=O)OC(C)(C)C,TN +N1C2C1c1cccc3c1-c1c2cccc1C1C3N1,TP +Cc1ccc(cc1C)S(=O)(=O)O,TN +Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP +C=CC(=O)OCCOC(=O)C=C,TN +CCCOC(=O)c1cc(O)c(c(c1)O)O,NA +Cc1c2[C@H]3O[C@H]3c3c(-c2cc2c1cccc2)cccc3,TP +OCCc1cn(c2c1cccc2)N=O,NA +CCO[P@@](=O)(N(C)C)C#N,TN +OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,TP +OCCOCCO,TN +O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O,TP +Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C,TP +NNC(=O)CNC(=O)/C=N#N,TP +Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C,TN +OCCOc1cc(Cl)c(cc1Cl)Cl,TN +C[C@@H](ON=O)CC,FN +Nc1nc(nc2c1ncn2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],TP +CCN(c1cccc(c1)O)CC,FN +O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,TP +CCNS(=O)(=O)c1ccc(cc1)C,FP +Cc1cc2CCCc2c2c1c1ccccc1cc2,FP +CNc1ccc2c(c1N)cccn2,FP +O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc(cc1Cl)Cl,TN +Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O,TP +[O-]C(=O)Cc1cccc2c1cccc2.[Na+],FP +NCC(=O)Nc1ccccc1.Cl,FN +O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1,TN +c1ccc2c(c1)Oc1c(O2)cccc1,FP +Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C,FP +OC(=O)CCC(=O)O.[Na+],TN +C(C1OC1)Cc1ccccc1,TP +O=Nc1cc2OCOc2cc1O,FN +NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,FP +Fc1cnc2c(c1)ccc1c2cc(F)cn1,FP +O=CN(c1ccc(cc1)/C=C/c1ccccc1)O,TP +CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,FN +N#Cc1ccc(cc1)[C@]1(C)OC1,TP +CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,TN +Cc1cc(=O)[nH]o1,FP +O=C(Cc1ccccc1)OCc1ccccc1,TN +O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C,TN +O(CC1OC1)CCOCC1OC1,TP +OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C,TN +Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,TN +Cc1c2[C@H]3N[C@H]3c3c(-c2cc2c1cccc2)cccc3,TP +[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC,TP +COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2,TN +CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C,FN +COc1cc(ccc1OC)CC1CO1,TP +Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F,FP +O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C,TN 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+CC(=C)C1CO1,TN +O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)c1ccc3c(c1cc2)cccc3,TP +[O-][N+](=O)[CH-]CCCC,FP +CCCCN(CC(=O)CC)N=O,TP +CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,TN +OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP +O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TP +Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O,TP +Nc1cccc(c1)C(F)(F)F,TN +Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,TN +BrC1=C(Br)C(=O)OC1,TP +CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N,TN +O=C1c2cccc3c2c2c4c1cccc4ccc2cc3,FP +CNC(=O)N(C(=O)C)O,TP +Oc1ccc2c(c1/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3)cccc2.[Na+],TN +CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC,TP +CN(c1ccc(cc1)N=Nc1ccccc1)CCC#N,TP +Nc1cc(N)c(cc1N=Nc1ccccc1C)C,TP +[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-],TP +Cc1cc2ccccc2c(c1)[N+](=O)[O-],TP +OC/C=C(/CCC=C(C)C)\C,TN +COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,FN +ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,NA +Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C,TN +Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O,TN +C=C[C@H]1CO1,TP +CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O.CCCCCCCCCCCCCCCCCC(=O)O,TN +O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1,TN +CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2,TP +ClCCOC(=O)Cl,FP +C[n+]1c2ccccc2c(c2c1cccc2)N,TP +Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O,FP +CCCCCCCCCc1ccccc1C(OS(=O)(=O)O)CO,TN +COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O,TN +CC(C(O)C)O,TN +[O-]/[N+](=N\c1ccc(c(c1)Cl)Cl)/c1ccc(c(c1)Cl)Cl,TN +Cc1ccc(c(c1)O)O,FP +Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN +CN(CCNC(=O)c1cccc2c1nc([nH]2)c1ccccc1)C,TP +COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,TN +CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C,TN +O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1C,TP +BrCCC(CCBr)(CO)CO,TP +O=C1COC(=C1O)C,FN +OC1C=Cc2c(C1O)c1ccccc1c1c2cc2ccccc2c1,TP +Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl,FP +CCNC(=O)CC[C@@H](C(=O)O)N,TN +Cn1c(O)nc(nc1=O)NC(C)(C)C,TN +N#CCc1ccccc1[N+](=O)[O-],TP +OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2,TP +ClCCN(c1ccc(cc1)CC(=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 +Nc1ccc(cc1)Cc1ccc(cc1)N,TP +Nc1ccc(cc1)[N+](=O)[O-],TP +Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,TN +Nc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)N,TP +C=CCNCC=C,TN +[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C,TP +O=C1C=CC(=O)c2c1cccc2,TP +OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,FN +OCCN(c1ccc(c(c1)[N+](=O)[O-])NC)CCO,NA +CC(=O)Nc1ccc(cc1)N=Nc1cc(C)ccc1O,TP +CCN1CCOCC1,FN +C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1,TN +Nc1ccc(cc1)C(=O)N,FP +CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O,TN +Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl,TP +OCCCCCl,FN +CC(=O)Nc1cccc(c1)O,FP +OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C,TN +COc1c(OC)c2occc2c2c1ccc(=O)o2,TN 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-OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3,NA -CC1CCCO1,NA -O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,NA -NC(=O)N,NA -Oc1ccc(cc1)[N+](=O)[O-],NA -C[C@H]1CC(=O)O1,NA -CSCCC(C(=O)O)N,NA -O=c1c2cccc3c2c2c(c1=O)c(ccc2cc3)[N+](=O)[O-],TP -ONc1nc2c(n1C)ccc1c2nc(C)cn1,TP -ClC(C(=CC(=O)O)C(Cl)Cl)Cl,NA -O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl,NA -CC1(C)C2CCC3(C1C2)CO3,FP -Clc1cc(ccc1N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O,NA -Ic1ccc2c(c1)c(N)c1c(n2)cccc1,NA -O=NN(C(=O)N)CC(=O)O,NA -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,NA -CCCCCC[N+](=O)[O-],NA -CN(C(=O)OCC)N=O,NA -O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1,NA -COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C,TP -CC(=O)OCC12OOC2(C)c2c(O1)cccc2,NA -CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C,NA -[O-][N+](=O)c1nccn1C,NA -Fc1ccc(c(c1)[N+](=O)[O-])F,NA +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 +CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2,TP 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+COC(=O)C(Cl)C,TP +ClC[C@H](O[C@@H](CCl)C)C,FN +CNC(=O)CSP(=O)(OC)OC,TP +[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-],TP +C1N2CN3CN1CN(C2)C3,NA +C[N+](Cc1ccccc1)(C)C.Cl,TN +O=S1(=O)CCCO1,TP +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,TN +Oc1ncc(c(n1)O)F,TN +COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,TN +CCSCSP(=S)(OCC)OCC,TN +OCC([N+](=O)[O-])(CO)Br,TN +O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],TN +OC[C@H]([C@H](CO)O)O,TN +BrC[C@H](CO[P@@](=O)(OC[C@@H](CBr)Br)O)Br,TP +OC1C2OC2c2c(C1O)ccc1c2nc2ccc3c(c2c1)cccc3,TP +C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,TP +CCCCON(C(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)C,TP +NC(=O)c1c(Cl)ccc(c1Cl)O,TN +Cc1cccc(c1)Br,TN +Nc1nc(C)c2c(c1C)[nH]c1c2cccc1,TP +O=c1c2cc3ccccc3c3c2c2c(c1=O)cccc2cc3,TP +CCCOC(=O)c1ccc(cc1)O,TN +O=C1CCCc2c1cc(C)c1c2ccc2c1cccc2,TP +CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O,TP +COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3,TP +OCc1ccc2c3c1Sc1cc(Cl)ccc1-c3nn2CC[N+](CC)(CC)[O-],TP +Nc1scc(n1)c1ccccc1,TP +CN(N=O)C[C@H](O)C,FN +Clc1cc(Cl)c2c(c1)c(N)sn2,FN +NC(C(=O)O)CSC(C(Cl)Cl)(F)F,FP +Nc1ccc(c(c1C)N)N=Nc1ccccc1,TP +Clc1ccc(c(c1)Cl)[N+](=O)[O-],TP +OCCCCN(CCO)N=O,TP +ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl,TP +c1ccc2c(c1)c1ccc3c(c1cc2)cccn3,TP +c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,TP +Oc1cc2nnsc2c(c1)C(=O)O,TN +CCCCCCCCCCCCCC[C@@H]1OC1,TN +[N-]=[N+]=NC[C@@H](CO)O,TP +[O-][N+](=O)c1cccc(c1Cl)Cl,FP +CCCCCOC(=O)C=C,TN +OC1C(O)c2ccc3c4c2c2=C1c1ccccc1-c2cc4ccc3,FP +CC(=C)OC(=O)C,TN +[O-][N+](=O)c1cccc(c1)S(=O)(=O)O,FP +OC/C=C\[C@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,TN +C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C,FN +Oc1ccc(c(c1)C)Cl,TN +Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl,TN +CC(=O)/C=C/c1ccc2c(c1)OCO2,TN +Fc1c(F)c(F)c(c(c1Cl)F)Cl,NA +O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1,FN +BrC(C(=O)O)Br,TP +OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O,TP +C[n+]1ccc(cc1)c1ccccc1,TN +OC(=O)CC(=O)O,TN +CCNN=NCC,FN +NC(=O)C1CO1,TP +OCC(C(C(=O)NCCC(=O)O)O)(C)C,TN +COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,TN +COP(=O)(SC)OC,TN +Clc1cc(Cl)c(c(c1)Cl)O,TN +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,TN +[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-],TP +N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)C,TP +ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl,TP +Cc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,TP +Oc1ccc(c(c1)Cl)Cl,TN +OC(=O)/C=C/c1c[nH]cn1,TN +COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,TP +OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C,TN +CCCC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,TP +ClCCP(=O)(O)O,TN +C/C=C/c1ccc(cc1)OC,TN +[O-][N+](=O)C1=Cc2c3c1cccc3ccc2,TP +C1CCCCCC2C(CCCC1)O2,TN +CC(=O)Nc1snc2c1cc(Cl)cc2,TP +c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,TN +C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O,TN +CCN(c1ccccc1)N,FN +CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)c1ccccc1,TP +O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,TP +Cc1ccc(cc1)Cc1ccccc1,TN +COCN(c1c(CC)cccc1CC)C(=O)CO,NA +Clc1ccncc1,TN +CC(CCOC(=O)C)C,TN +COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1,FN +CN(c1ccc(nn1)NN)C[C@H](O)C,NA +CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,TN +CCNc1nc(Cl)nc(n1)NC(C)(C)C,TN +[O-][N+](=O)c1c2CCC=Cc2c2c3c1ccc1c3c(cc2)ccc1,FP +OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,TN +Cc1ccccc1N=Nc1ccc(cc1)N(C)C,FP +CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O,TP +C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCC[C@@H](CCCC(C)C)C,TN +COC(=C1C(=NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C)C)O,TN +Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,TP +ClC(=O)c1c(Cl)cccc1Cl,FN +FC(C(C(C(I)(F)F)(F)F)(F)F)(F)F,TN +OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,TP +O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C,NA +ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1,FP +OC1C=Cc2c(C1O)c1cccnc1cc2,FP +CC/C=C/[C@H](C=O)CC,TN +CC/C=C/C=C/C=C/C=C/OCC(CO)O,TP +CCCC[C@H](COS(=O)(=O)O)CC,TN +CCN(N=O)C=O,TP +COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,TN +Cc1cc(ccc1/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,FP +CC(COC(=O)C(=C)C)O,TN +Cc1ccc(cc1)/N=N/NCc1ccccc1,TP +COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)O,TN +c1cc2ccc3c4c2c(c1)ccc4cc1c3cco1,TP +O=CC1=C2CC(C[C@]2(O)[C@@H]([C@]2([C@]1(C=O)C2)C)OC(=O)C)(C)C,FN +Oc1cc2cccc3c2c2c1=C(O)C14C(c2cc3)(O4)CCCC1,TP +Cc1ccc2c(c1)ccc1c2cc2ccccc2c1,TP +BrCCBr,TP +ClC(C(=O)C(Cl)(Cl)Cl)Cl,TP +CC(=O)Oc1ccccc1C(=O)O,FP +OCCN(c1ccc2c(c1)cccc2)CCO,NA +c1ccc(cc1)NN=Nc1ccccc1,TP +COc1cc(cc(c1O)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C,TN +CCOc1ccc2c(c1)sc(n2)N,TP +Cc1ccc(c(c1)C)C,TN +CC1(C)C2CC3C(C1C2)(C)O3,TN +CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,FN +ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl,FP +COC(=O)/C(=C/c1ccco1)/[N+](=O)[O-],FP +Nc1cc([N+](=O)[O-])c(cc1F)N,TP +OC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,TN +COC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COCC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC,TN +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-],TP +CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,TP 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+OS(=O)(=O)O.COc1ccc(cc1N)N,TP +O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,TP +Nc1nc2c(s1)cccc2,TN +O=C/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,FN +C1=C[C@@H]2[C@H](C=C1)O2,FN +CC(OC(=O)CC(=O)OC(C)C)C,TN +O=C(c1cnccc1C(F)(F)F)NCC(=O)O,TN +c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)[C@@H]1[C@H]2O1,TP +OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)C,FN +O=C(Nc1ccc(cc1)Cl)CCC(=O)O,TN +N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,TN +NNc1nncc2c1cccc2,TP +C=CS(=O)(=O)C,TN +O=Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP +Brc1c(O)c(Br)c(c(c1Br)Br)Br,TN +CC1=CCCc2c1cc(C)c1c2ccc2c1cccc2,TP +O=c1oc2cc(ccc2cc1c1ccccc1)n1nc2c(n1)c1ccccc1cc2,FP +c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2,TP +COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O,TP +CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C,TN +Cc1ccc2c(c1C)cccc2,FP +OCCNc1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],TP +COC(=O)c1sccc1S(=O)(=O)N,TN +Oc1ccc(c(c1)O)C(=O)O,TN +OC1C=Cc2c(C1O)nccc2,TN +O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2,FP 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-Cc1c(C)cccc1N=Nc1c(O)ccc2c1cccc2,NA -SCCc1cnccn1,NA -Nc1nc(nc(n1)N)c1ccc(o1)[N+](=O)[O-],NA -CNCC(=O)O,NA -N/N=c/1\sc2c(n1C)cccc2,NA -Oc1cccc2c1ccc1c2ccc2c1cccc2,NA -OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C,NA -OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O,NA -O=C/C=C/c1ccccc1Cl,NA -CC(CCCC(C1CCC2C1(C)CCC1C2CC(C2(C1(C)CCC(C2)O)O)O)C)C,NA -NC1CCCC(C1)N,TN -c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3,NA -CCCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,NA -CC(=C)[C@@H]1CC=C([C@H](C1)O)C,NA -C=CCOC(=O)CC(C)C,NA -COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1,NA -BrCc1ccc(cc1)[N+](=O)[O-],NA -[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1,NA -Fc1ccc(cc1)/C=C/C(=O)c1ccccc1,NA -OC(=O)CCc1c[nH]c2c1cccc2,NA -OCc1ccnc2c1cccc2,NA -O=CN(C(=O)N(C)C)C,NA -ONc1ncnc2c1ncn2C,NA -O=C1OC(=O)c2c1cccc2,NA -N#Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],NA -OCc1ccc2c3c1-c1ccccc1-c3ccc2,NA -NC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)N)C(=O)N1S(=O)(=O)O,NA -[O-][N+](=O)c1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],NA -NC(C(=O)O)CSC(=O)NCCCl,NA -[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1,NA -CCCCOCCOCCSC#N,NA -c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,NA -CCCCN,TN -[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-],NA -O(Cc1ccccc1)CC1OC1,NA -Nc1scc(n1)c1cccnc1,NA -O=C(Cc1ccccc1)OCc1ccccc1,FP -O=NN(C(=O)Oc1ccc(c(c1C)C)C)C,TP -O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1,NA -[O-][N+](=O)c1ccc2c3c1cccc3C=C2,NA -ClCc1cccnc1,NA -N[C@@H]1C[C@H]1c1ccccc1,NA -Cc1cccc2c1ccc1c2cc2c(c1)cccc2,NA -ClCc1ccccc1,NA -FC(c1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1)(F)F,NA -O=CN(c1ccc(cc1)[N+](=O)[O-])O,NA -COC(=O)C(Cl)C,NA -CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C,FP -C[C@H](CCc1ccccc1)NC[C@H](c1ccc(c(c1)C(=O)N)O)O,FP -CCN(CCCC(=O)O)N=O,NA -CC(=O)OCc1cccc(c1)[N+](=O)[O-],NA -OCCc1ccc(cc1)[N+](=O)[O-],NA -NCC=C,NA -CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2,NA -COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1OC)N(C)CC4,NA -C[N+]1=CC=C(CC1)c1ccccc1,NA -Oc1cccc2c1nccc2,NA -O=NN(C(=O)C)C,NA +OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,FP +Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1,TN 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+CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,NA +O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F,NA +Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C,TN +Nc1ccc2c(c1)cccn2,FP +C[C@H](CN)O,FN +FC(n1c(C)n[nH]c1=O)F,FP +OC(=O)c1cnccc1C(F)(F)F,TN +OC(=O)c1c(N)cccc1N,FN +Cc1cc2ccccc2c2c1cc1ccccc1c2,TP +Clc1nncc2c1cccn2,TN +OCC(CBr)(CBr)CO,FN +COc1ccc(cc1[O-])[N+](=O)[O-].[Na+],FP +Oc1ccc2c(c1)c1c(cc2)c(C)cc2c1nc([nH]2)C,TP +C(Sc1ccccc1)CSc1ccccc1,TN +Brc1ccccc1c1ccccc1,TN +NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,TP +Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-],TP +CNC(=O)c1cccc(c1)NCC(=O)NCCc1ccc(c(c1)OC)OC,TN +CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,FP +CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O,TN +OC(=O)[C@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,TP +C[N+](CC1OC1)(C)C,FN +O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP +COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC,TN +[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2c2ccccc2cc1,TP +CCCCCCCCSCN1C=CN(C1)C,TN +CCCCN(CC(=O)C)N=O,TP 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+ClC=C(C)C,FN +CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,TN +c1ccc2c(c1)cc1c(c2[C@@H]2CO2)ccc2c1cccc2,TP +COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C1C(O3)O1,TP +Cc1cc(O)nc(n1)S,TN +CCS(=O)(=O)c1cccnc1S(=O)(=O)N,TN +CC(=O)Nc1cccc(c1C)N=[N+](c1cccc(c1C)NC(=O)C)[O-],TN +O=C(c1ccc(cc1)C(C)(C)C)ON(C(=O)c1ccccc1)OCc1ccccc1,TP +CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,TP +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccc3c(c2c1)cccc3,TP +O=C(c1csc(c1)[N+](=O)[O-])Nc1cccc(c1)[N+](=O)[O-],TP +Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,TN +[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+],TN +[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2,TP +Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-],TP +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 +O=c1[nH]ncc2c1cccc2,TN +CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,TN +CC(=O)/C=C\c1ccc2c(c1)OCO2,TN +c1ccc2-c3ncsc3CCc2n1,FP +CC(=O)OC1(CCC2C1(C)CCC1C2C2CC2(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,TN +CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC,TP +CCN(c1ccccc1)CC,TN +CCCN(CCCC(=O)O)N=O,TP +C[C@H]1CC(=O)O1,FN +[O-][N+](=O)c1cc2ccc3c4c2c(c1O)ccc4ccc3,TP +CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,TN +[O-][N+](=O)c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,TP +OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C,TN +O=C(c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1,TN +CN(CCNC(=O)c1cccc2c1cc1ccccc1c2)C,TP +ClCC(C(Br)(C)C)Br,FP +O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl,TP +OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,NA +COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O,TN +Clc1cccc(n1)C(Cl)(Cl)Cl,FN +[O-]/[N+](=N\c1ccc2-c3c(Cc2c1)cccc3)/c1ccc2-c3c(Cc2c1)cccc3,FP +Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,FN +ClCC(=O)N(c1snc2c1cccc2)C,FP +[N-]=[N+]=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,TP +CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C,FP +Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O,FP +OCCBr,TP +OC1C(O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],TP +Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2,TP +C[Si](N=N#N)(C)C,FN +ClC(=O)c1ccccc1C,FN +[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,TP +Oc1ccnc2c1cccc2,FP +O=C1CCC(=O)O1,FP +OC(=O)c1ccc(c2c1snn2)O,TN +N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1,TN +CC(=O)Nc1ccc(cc1)/C=C\c1ccccc1,TP +OC(=O)Cn1cncn1,TN +CN(c1ccc(cc1)/N=N/c1ccccc1)C,TP +COc1ccc(c(c1)O)C(=O)c1ccccc1,NA +CCN(c1ccc(cc1)N=O)CC,TP +O=S1(=O)c2cc3ccccc3c3c2c2c1cccc2cc3,TP +CCOC(=O)C(CS)N,FN +CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,TP +O=C1NC(=O)C(=C(Cl)Cl)C1,TP +OC1COC(=C(C1=O)O)C,TP +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,TN +O=NN(CC(=O)C)C[C@H](O)C,FN +Cc1ccc2c(c1)nc1c(c2)ccc2c1cccc2,TP +O=NN(CC1(O)CCC(C(C1O)O)O)CC(=O)O,TN +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,TN +Nc1ccc(c(c1)N)/N=N/c1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)/N=N/c1c(O)c2cc(/N=N/c3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,TP +N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N,TN +C/N=N/O.[K+],TP +O=C1NCNC(=O)N1,FN +CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C,NA +NNc1nncc2c1nccc2,TP +CCCCCCCCCCOC(=O)C(=C)C,TN +N[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(O)ccc2)C(=O)C,TP +Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,FN +ClCC[N+](C)(C)C.[Cl-],TN +COC(=O)c1ccc(cc1)C,TN +Cc1ccc(cc1)Br,TN +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,NA +OC(=O)CI,FN +CCCCC=O,TN +O(C[C@@H]1OC1)CCOC[C@@H]1OC1,TP +Nc1scc(n1)c1cccnc1,FP +CC(CN(C(=N)N[N+](=O)[O-])N=O)C,TP +O=C1C=CC(=O)C(=C1)C(C)(C)C,FN +Fc1ccc2c(c1)cccn2,FN +CC1CCCC(N1CCCC(c1ccccn1)(c1ccccc1)O)C,TN +O=CC1=CC(C)C2C(C(C1C=O)O)CC(C2)(C)C,FP +C[C@@H]1C=Cc2c1ccc1c2ccc2c1cccc2,TP +Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,NA +Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O,TN +Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,TP +CN(/N=N/c1ccc(cc1)Cl)C,TP +COc1ccc(cc1)OC,FP +[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,TP +C[C@H](C(=O)NCc1ccc(cc1)Cl)Br,TP +OC1C2OC2c2c(C1O)ccc1c2ccc2c1CCC2,TP +CC(C(=O)N)Br,FN +COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC,TN +Nc1ccc(cc1Cl)C(F)(F)F,TN +CC(=O)OC[C@@H](CO)O,FN +O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1,NA +O=C1NC(=O)c2c1cccc2,TN +CC(C(C)(C)C)OP(=O)(F)C,TN +C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C,TN +c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1,TP +C1CCC2C(C1)c1ccccc1CC2,TN +Nc1cnn(c(=O)c1Cl)c1ccccc1,NA +Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP +C/C(=C/COC(=O)C)/CCC=C(C)C,TN +Nc1ccc2c(n1)no[n+]2[O-],TP +CCc1ccnc2c1cccc2,TN +Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1,NA +CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C,TN +c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2,TP +O/N=C/1\C=C/C(=N/O)/C=C1,TP +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,NA +COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,TP +O=NN1CCSC1C(C(C(C(O)C)O)O)O,TN +O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1,TP +Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,TP 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+[O-][N+](=O)NC(=N)NC,FP +OCc1cc2cccc3-c4c(-c(c1)c23)cccc4,TN +Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,FN +Nc1nc2-c3cccnc3CCc2s1,TP +CCCO,TN +OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC,NA +CCCO/C=C/C=C/C=C/C=C/C=C/CC,TP +CC(=O)N(c1ccc2c3c1ccc1c3c(cc2)ccc1)O,TP +O=CNc1ccc(cc1)Oc1ccc(cc1)Cl,TP +[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3,TP +CCCCCCCCCC=C,TN +ClCC1(C(Cl)Cl)C2CC(C1(CC2(Cl)Cl)C(Cl)Cl)(Cl)Cl,TN +OC(=O)C(c1ccc(cc1)Oc1nccs1)C,NA +C/C=C/C=O,TP +CCCCCCC(=O)O,TN +CCCCCCCC(=O)CCc1ccc(c(c1)OC)O,TN +CCc1c2ccc3c(c2cc2c1cccc2)cccc3,TP +CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP +[O-][N+](=O)c1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,TP +CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C,TP +c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2,TP +[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-],TP +C=CC1(C)CC(O)C2(C(C1)CCC1C32CCCC1(C(=O)O3)C)C,TN +OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO,TP +Clc1cnc2c(c1)cccc2,TN +NC(C(=O)O)CSC(C(Br)Br)(F)F,TP +ClCc1cnc(nc1Cl)Cl,TP +CC1CCC2CC1C2(C)C,TN +ON1c2ccccc2/C(=N\c2ccccc2)/C1(c1ccccc1)c1ccccc1,FP +OC(=O)c1ccccc1O.[Na+],TN +ClC(=C(Cl)Cl)CS(=O)(=O)O,FP +O=Cc1ccc2c(c1)OCO2,TN +O=c1ccc2c([nH]1)ccc1c2nc(n1C)N,NA +CC(=C)C(=O)OCCO,TN +[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,TP +Oc1ccc(cc1)c1ccc(cc1C)N,TP +CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC,TN +CON(C(=O)Nc1ccc(cc1)Br)C,TN +C1CC[C@@H]2[C@@H](C1)CCCC2,TN +Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C,TN +Cl/C=C(/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)\Cl,TN +O=Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP +ClCCNCCCNc1c2ccccc2nc2c1cccc2,TP +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2,TP +N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1,NA +[O-][N+](=O)c1ccc2c(c1)snc2Cl,NA +[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1,TP +CCCC/C=C/C=C/C=C/C=C/C=C/OC,TP +c1ccc2c(n1)c1[nH]ccc1cc2,FP +O=c1c2cccc3c2c2c(c1=O)cccc2cc3,FP +CCCCCCOC(=O)c1ccccc1,TN +ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,TP +Nc1[nH]nc(n1)N,FP +c1ccc2c(c1)c(OCC1CO1)ns2,TP +O[C@H]1[C@H](O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],TP 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+SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,TP +O=C1C=C(N2CC2)C(=O)c2c1[nH]c(C)c1-c2nc2c1cccc2,TP +CCCCOP(=O)(OCCCC)OCCCC,TN +NC(C(=O)O)CN=N#N,TP +Cc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)C)c1ccc(cc1C)C,TP +Fc1ccccn1,FN +[O-][N+](=O)c1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],TP +N#[N+]c1ccc(cc1)[N+](=O)[O-],TP +CC(=O)Nc1ccccc1C,FN +O=P1(OCc2c(O1)cccc2)Oc1ccccc1,NA +CC(=O)Nc1snc2c1cc(Cl)cc2Cl,FP +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,TN +OCC1CC1,FP +CON,TN +OC(=O)c1ccc(cc1)N,TN +CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC,TN +CN(P(=O)(N(C)C)N(C)C)C,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 +Cc1ccc(cc1N=[N+](c1cc(ccc1C)[N+](=O)[O-])[O-])[N+](=O)[O-],TN +c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1,TP +Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC,FN +Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,TN +OC(=O)C(Br)(Br)Br,TP +Brc1ccc(cc1)c1ccccc1,FP +CCCC(=O)Nc1snc2c1cc(Cl)cc2,TN +O=CC1=CC(C)C2C(C=C1C=O)CC(C2)(C)C,FP +ONS(=O)(=O)c1cccc2c1nccc2,NA +CCCC(=O)OCc1ccccc1[N+](=O)[O-],TN +C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,NA +Nc1ccc(c(c1)C(F)(F)F)Cl,TN +OCCNCCn1c2-c3ccccc3C(=O)c2c2c(c1=O)cccc2,FP +NCCCNCCCN,TN +CC(CCON=O)C,TP +O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,TN +[O-][N+](=O)c1cccc2c1[nH]c1c2cccc1,TP +CCOCCOC(=O)C,FN +CCCCCCCCCCCCCCCCN,TN +COc1ccc(cc1)N=O,TP +NC(C(=O)O)COC(=O)/C=N#N,TP +CNC(=O)N(c1ccccc1)c1ccccc1,TN +FC(c1ccc(cc1)Cl)(F)F,FP +COc1ccc(cc1)C=O,TN +OC(=O)c1cc(cc2c1nccc2)[N+](=O)[O-],TP +OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O,TN +COc1c(Cl)c(Cl)c(c(c1Cl)Cl)[N+](=O)[O-],NA +COc1nsc2c1c(ccc2)[N+](=O)[O-],TP +CCCCCCCCCCCCc1ccccc1,TN +C/C(=N/O)/CC,FN +COC(=O)Nc1[nH]c2c(n1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F,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 Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N,TP -COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C,NA -NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O.Cl,FP 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+c1ccc2c(c1)cc1c(c2)cc2c3c1C=Cc3ccc2,TP +NC(=O)CBr,FP +Fc1ccc2c(c1)sc(n2)C(=O)C,NA +Cc1cc(O)c(c(=O)o1)C(=O)C,TN +O=C1Cc2cc3cc(ccc3cc2C(C1O)O)[N+](=O)[O-],FP +ClC(=O)OCc1ccccc1,FP +CSc1ccc(cc1C)OP(=S)(OC)OC,FP +NC(=O)Nc1cccc2c1nccc2,TN +COc1nsc2c1cccc2OCC1CO1,TP +CN(NC(=O)CCC(=O)O)C,FP +Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,TP +Cc1cc2c(C)cccc2c2c1c1ccccc1cc2,TP +O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O,TN +BrCCOC(=O)CC(C(=O)OCCBr)O,NA +C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,TN +COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O,FP +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N,FN +Brc1cc(Br)cc(c1c1c(Br)cc(cc1Br)Br)Br,NA +COc1ccc(c(c1)C)N,TP +Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,TN +OC(=O)/C=C/c1ccccc1[N+](=O)[O-],FP +CCc1ccc(cc1)[N+](=O)[O-],FP +[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cccc4ccc3,TP +CN(CCOC(=O)C(=C)C)C,FN +[O-][N+](=O)c1c(O)ccc2c1cccc2,TP +CCCCN(CCCC(=O)O)N=O,TP +CCc1cc2ccccc2c2c1c1[C@@H]3O[C@@H]3[C@@H]([C@H](c1cc2)O)O,TP +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,TN +Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O.[Na+].[Na+],TP +CNc1ccc2c(c1C)nc(c(n2)C)C,TP +Nc1nc(NC2CC2)nc(n1)N,TN +O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C,TP +OC(=O)C(Oc1cccc2c1cccc2)C,FP +OCCc1ccc(cc1)N(C)C,NA +CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,FN +C1CCc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,TP +C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,TN +CCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)C,TN +Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,TP +CCCSC(=O)Cl,FN +COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O,FN +Clc1ccccn1,FN +c1cc2Cc3c4c2c(c1)ccc4ccc3,TP +CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C,TN +Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],FP +CC(OOC(C)(C)C)(CCC(OOC(C)(C)C)(C)C)C,TN +O=C/C=C(/CCC=C(C)C)\C,TN +CC(=CCC[C@]([C@H]1CCC=CC1=O)(O)C)C,FN +Cc1c(C)c2nccnc2c2c1n(C)c(n2)N,TP +CN(CCNS(=O)(=O)c1cccc2c1nccc2)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 +Cc1cc(C)c2c(c1)c(C)c1c(n2)c2ccccc2cc1,TP +Cl[C@@H](C=C)CCl,FP +[O-][N+](=O)CC,TN +CCN(C(=O)c1cccc(c1)C)CC,NA +O=NN(C(=N)N[N+](=O)[O-])C,TP +CCC/C=C/C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C13C2(C1)C(=O)OC3O,FN +Nc1ccc2c(c1)[nH]c1c2cccc1,TP +CCCCN(COC(=O)C)N=O,TP +O=C(C(=C)C)OCCCCCCOC(=O)C(=C)C,TN +CCCCOCC=O,FP -- cgit v1.2.3