Standardized_SMILES,Activity_Label
CN(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1,0
Cn1c(/C=C/[N+](=O)[O-])cc2ccccc21,1
CNc1ncnc(NC)c1[N+](=O)[O-],0
Nc1c2ccccc2nc2ccccc12,1
CCCC(=O)Nc1ccc(C)cc1,0
O=C(NCCCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12,1
COc1ccc(OC)c2c3c([nH]c12)C(=O)Nc1nc(N)nc(N)c1C3,1
CCC(C(N)=O)n1c(O)c2c(c1O)C1CCC2C1,0
Cn1c(=O)nc2n(-c3cccc(Br)c3)c3ccccc3nc-2c1=O,1
COc1ccc(OC)c2c(/C=C/c3ccc(N(C)C)cc3)ccnc12,1
CC(/C=C/c1ccccc1)=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=NNC(=O)c1ccncc1)C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-],1
Cc1nc2c(-c3ccc(Cl)cc3)nc3ccc(Cl)cc3c2c(=O)n1N,0
Cn1c(-c2ccccc2)cc(=O)n1-c1ccccc1,0
CC(=NNC(=S)Nc1ccc(Cl)cc1)c1nc2cccnc2[nH]1,1
CCOc1nc(OCC)c2cnn(C)c2n1,0
CN1CCC2(CC1)OCCCO2,0
O=C1CN(CO)C(=O)CN1CO,0
NC(=O)c1c(NC(=O)CSc2ccccc2)sc2c1CCC2,0
CC(C)Cc1ccc([C@H](C)CC2=CCC(CN(C)C)C2=O)cc1.Cl,1
C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12,1
CCN(CC)CCOc1ccc2c(-c3ccccc3)c(-c3ccc(OC)cc3)c(=O)oc2c1,1
CCOC(=O)CSCC(N)=O,0
CCCC(=O)Nc1cc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(OCc2ccccc2)c2[nH]cc(C)c32)n(C)c1,1
BrC1(c2ccccc2)c2ccccc2-c2ccccc21,0
CCOC=NNC(=O)c1ccncc1,0
CCCCCCCNC(=O)CBr,0
CC[C@@H]1CN(c2ccccc2)CCN1,0
O=[N+]([O-])c1cccc(C=Cc2[nH]cnc2[N+](=O)[O-])c1,0
CCO/C=N/C1=C(C#N)[C@H](c2ccc(Cl)cc2)c2c(-c3ccccc3)nn(-c3ccccc3)c2O1,1
O=C1Nc2ccccc2SC1c1oc(-c2ccccc2)cc1O,1
ClCCN(CCCl)c1ccc(-n2cnc3c(Cl)ncnc32)cc1,1
COc1cc2c3c(n(C)c(=O)c2cc1OC)-c1cc2c(cc1/C3=C\[C@@H](N)CCCCN)OCO2,1
COc1ccccc1NC(=O)N1CCN(C)CC1,0
COC(=O)NNc1c([N+](=O)[O-])cnn(-c2ccccc2)c1=O,1
BrP(NC1CCCCCC1)(c1ccccc1)(c1ccccc1)c1ccccc1,1
Cc1cccc(N2CCN(CCO)CC2)c1,0
CN1C(=O)[C@@]2(Nc3ccccc3S2)c2cc(F)ccc21,0
COC(=O)C1C(C(=O)O)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl,0
CCOC(=O)c1coc(C(=O)OCC)c1C(=O)OCC,0
O=c1cc(-c2ccccc2)[nH]c2ncccc12,1
CC(=O)c1c(C)n2c(=O)cc(C)c3c(O)c(O)cc1c32,0
O[C@@H](CNCc1ccccc1)c1ccc(Cl)cc1,0
CN(C)C(=S)SCc1cccs1,0
C=Cc1nnnn1[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,0
c1ccc2[nH]c(-c3ccc(OCCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1,1
COc1ccc2c(c1)[n+]([O-])c(C(=O)c1cccs1)c(C(F)(F)F)[n+]2[O-],1
CC(=O)c1ccc(O)cc1,0
CCCCN1CCNC1=S,0
O=C(CN1CCN(c2cccc(Cl)c2)CC1)N1CCc2c([nH]c3ccccc23)C1c1cccnc1,1
O=[N+]([O-])c1cc(Br)cc2c1[nH]c1ccc(Br)cc12,1
O=C(C=Cc1ccccc1)OCCc1ccccc1,0
CN1CCN(CCn2c3c4ccccc4ccc3c3oc(=O)c4ccccc4c32)CC1.Cl,1
COc1ccc([N+](=O)[O-])cc1OC,0
O=C(/C=C/c1cccc(Cl)c1)c1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1,0
CCCCCCCCCCCC1=NC(C)(C)CN1C(C)(C)CO,1
Cc1[nH]c(=S)sc1C,0
C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@@]1(C(=O)Nc4ccccc41)[C@@H]32.CC(C)=O,0
Cl.c1ccc2ccccc2c1,1
O=C(Nc1ccccc1-c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1,0
CC1=NN=C(c2ccccc2)CC1C(=O)c1ccccc1,0
CC1(C)CC(=O)C2O[C@@]2(C)C1,0
CCN(CC)CCOC1CCCCC1,0
O=c1cc(-c2cccc(OCc3ccccc3)c2)[nH]c2cc3c(cc12)OCO3,1
Oc1c2c(c(O)c3ccncc13)C1C=CC2=CC1,1
CC(=O)N(C)N=Nc1ccc(C)cc1,0
CC(=O)c1ccc(NN=C(C(=O)c2ccc(Cl)cc2)c2nc(=O)cc(C)[nH]2)cc1,0
O=[N+]([O-])c1csc([N+](=O)[O-])c1,0
Cn1c(-c2ccccc2)c(C#N)c(NS(=O)(=O)c2ccc(N)cc2)c1-c1ccccc1,0
CC(O)CC(O)CC1CCCO1,0
COc1ccc(C(O)(C(=O)OCCN2CCCCC2)c2ccc(OC)cc2)cc1.Cl,0
CCOC(=O)C1CC(=O)c2cc(OC)c(OC)cc2C1,0
O=C(CN1C(=O)C(=O)OC1=Cc1ccccc1)OCc1ccccc1,0
C=C(Cl)[C@@H](O)CO,0
CCOc1ccc2nc(NC(=O)CSc3nnc4n3S(=O)(=O)c3ccccc3N4C)sc2c1,0
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C=NNC(=O)C(N)CCSC.Cl,1
CC(C)(C)c1nc2c(o1)C(=Nc1ccccc1)c1ccccc1C2=O,1
O=C1C2C3C=CC(C3)C2C(=O)C2C3C=CC(C3)C12,0
COc1cc(C2c3cc4c(cc3C(OC(=O)c3cccc(N)c3)C3COC(=O)C23)OCO4)cc(OC)c1O,1
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6OC[C@H](O)[C@@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1,1
C#CC1CCCCCC1O,0
CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@]2(C[C@H]1C[C@H]3OC(C)=O)OOC1(CC[C@@H](C)CC1)OO2,1
O=C1C[C@H](Sc2ccccc2)C2(OCCO2)[C@H]2ON3CCC[C@@H]3C12,1
CO/C(=C1\NC(=O)C(Cc2ccc(O)c(Br)c2)N(C)C(=O)C(C)NC(=O)CCC/C=C(\C)CC[C@@H](C)OC1=O)c1ccccc1,1
CCOC(=O)C1CN(C(C)C)C(=O)C1=O,0
CCOC(=O)Nc1ccc2c(c1)C(=NNC(N)=S)c1ccccc1-2,1
CC(NC(=O)CCl)c1ccccc1,0
CC12CC3CC1C(C(=O)O2)C3C(=O)O,0
C=CCOc1ccc(NC(C)=O)cc1,0
C=CCn1ccc(=O)nc1SC,0
CCCCC(N)C(O)c1ccccc1,0
CCOC(=O)c1csc(CCNC(=O)c2ccccc2)n1,0
O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1Cc1ccccc1,0
CC1CCCC12NC(=O)NC2=O,0
CC(=O)O[C@H]1C=C(C=O)[C@@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12,1
Cc1ccccc1NC(=O)C(C#N)=NNc1[nH]cnc1C(N)=O,1
CN1CCO[C@@H]1c1ccc([C@@H]2OCCN2C)cc1,0
Cc1ccnc2[nH]c(-c3ccc4ccccc4c3)cc(=O)c12,1
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,0
CCOc1ccc2nc(NC(=O)c3cc(=NNC(=O)C[N+](C)(C)C)c4ccc(O)cc4o3)sc2c1.[Cl-],1
COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](N6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)ccc1OCCN1CCCC1,1
CCN(CC)CCC[C@H](C)Nc1c2cc(OC)cc(C)c2nc2c(C)c(Cl)ccc12.Cl,1
CCC(C)(C)c1ccc(OCCCCCCN2CCNCC2)cc1,1
CN(C(=O)CCl)c1ccccc1,0
COc1ccc([C@@H](CCc2cc(OC)c(OC)c(OC)c2)NC(C)=O)cc1,0
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C=NNC(=O)C(N)=O.Cl,1
CCN(CC)[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)C=C3C(=O)c4c(c(O)c5c(OC)cccc5c4O)C(=O)C32)O[C@H](C)[C@H]1O.Cl,1
C/C=C(/CC[C@@H]1NCC[C@@H]2c3ccccc3N[C@@H]12)[Si](C)(C)C,1
C[C@]12CC(=O)C3[C@@H](CC[C@H]4CC=CC[C@]34C)[C@@H]1CCC2=O,0
CC(=O)NC1CCCCC1,0
c1ccc(N=C2c3ccsc3C(=Nc3ccccc3)c3ccsc32)cc1,1
CSc1nnnn1-c1ccccc1,0
ClC1CC2CCC1C2,0
CC1(C)OC(C)(C)C(=NO)C1=NN,0
COC(=O)c1cn2c(c1C(=O)OC)c1c3ccccc3n(C)c1n1nnc(-c3ccccc3)c21,0
CCC(C)(C)N(CC(=O)O)CC(=O)O,0
NNC(=O)c1cccc([N+](=O)[O-])c1,0
O=C1C=C(N2CCOCC2)C(=O)C=C1N1CCOCC1,0
Cc1cc(C)c(S(=O)(=O)O)cc1N,0
Cc1ccc(-c2csc(-c3c(O)cn(NC(=O)c4cccs4)c3N)n2)cc1,0
CC(=O)[O-].Cc1c2cc[n+](C)cc2c(C)c2c1oc1ccccc12,1
O=C(O)C1CCC1,0
COc1cccc([C@@H]2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)c1,1
Cl.O=C(NCCCCCN1CCC2(CCCCC2)CC1)C(C1CCCCC1)C1CCCCC1,1
NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O.O=S(=O)(O)O,0
COc1ccc(COC(C)=O)cc1,0
Cc1ccc(S(=O)(=O)n2cnc(NS(=O)(=O)c3cc(C)c(Cl)cc3SCc3ccccc3)n2)cc1,0
Cc1ccccc1OCc1cccc(Cl)c1,0
O=[N+]([O-])C(=C/c1cccc2ccccc12)/C(=C\c1cccc2ccccc12)[N+](=O)[O-],1
COc1ccc(C(COc2ccc3c(=O)c(-c4ccccc4)coc3c2)=NO)cc1,1
COC(=O)Cc1cccc2ccccc12,0
CCNC(=S)NN=C(C)c1cccc(C(C)=NNC(=S)NCC)n1,1
CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O,0
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NCCCN(CCO)CCO)c2c1,1
O=C1CC(=O)Nc2cccc3cccc(c23)N1,0
CC(=O)Oc1ccc(C(C)(C)C)cc1,0
N#CSC[C@@H]1C[C@@](O)(c2cn(C(=O)c3ccc(Cl)cc3)c3ccccc23)C(=O)O1,0
Cc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1c(Cl)cccc1Cl,1
CCSc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1,0
Cc1cccc(OC[C@@H](O)CN2CCN(c3ccccc3)CC2)c1,0
O=C1CC/C(=C\COc2ccc3ccc(=O)oc3c2)O1,1
O=C(CN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1,0
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccnc2)C1C(=O)c1cccs1,0
COc1cc2nnn3c4ncccc4c(N=O)c3c2cc1OC,1
Cc1cc(C)n(N)c(=O)c1C#N,0
O=c1cc(O)cc[nH]1,0
[N-]=[N+]=CC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0
O=C1OCc2ccc([N+](=O)[O-])cc21,0
COC(=O)c1cc2c(cc1Cl)Sc1nnc(Nc3ccccc3)n1S2(=O)=O,1
COc1ccc(/C=C2\C[C@H]3[C@@H]4CCC5=C[C@@H](N6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc1,1
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](NCc1cccc(C#N)c1)CC2,1
CCCCCCCCCCCCCCCCCC1=NC(C)(C)CN1C(C)(C)CO,1
S=c1[nH]ccn1-c1c(Cl)cccc1Cl,0
CCCCCCCCN(CCCCCCCC)C(=O)C(C)O,0
CC(=O)OC1=C2C(C)C(OC(=O)C(O)C(NC(=O)c3ccccc3)c3cccc(Cl)c3)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C1=O)C2(C)C,1
O=C1Sc2cc3ccccc3cc2C(=O)Sc2ccc(Br)cc21,1
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2[Si](C)(C)C(C)(C)C,1
C=C1C[C@](OC)(C(O)C(=O)N[C@H]2OCO[C@H]3[C@H]2O[C@H](C[C@@H](CO)OC)C(C)(C)[C@H]3OC)O[C@H](C)[C@@H]1C,1
CC1CN(Cc2ccco2)C(=S)NC1=O,0
CC(=O)CC(C)(C)NC(=S)Nc1ccc(C)cc1,0
C/C(=N\NC(=O)c1ccncc1)c1cccc(Br)c1,0
C[C@@H](NC(=O)c1ccc(O[P@](=O)(OCC2=CC(=O)c3ccccc3C2=O)N(C)CCCCCl)cc1)c1ccc(OCC2CCCCC2)c(C(N)=O)c1,1
Cc1cc(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)s1,0
ON=C(O)c1ccc(OCc2cccc(Cl)c2)cc1,1
O=c1[nH]c(=Cc2ccc(OCc3ccccc3)cn2)c(=O)[nH]c1=Cc1cccnc1,1
OCC1(CO)CCC=CO1,0
O=C1C[C@@H](c2cccc(Cl)c2)Nc2ccc(N3CCCC3)cc21,1
COc1ccc(C2=C(c3ccc(OC)cc3)C(=O)OC2)cc1,1
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@@]1(C)C(=O)CCC(=C)[C@H]21,1
COc1ccccc1I,0
CCCCn1c(NC(C)=O)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21,0
COc1cccc(C=NNC(=O)c2ccccc2N2CCCC2)c1O,1
Cn1cnc([N+](=O)[O-])c1Cl,0
CO[C@H]1[C@@H](O)[C@@H](O)[C@H](n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)O[C@@H]1CO,1
COC(=O)C(C#N)C(=N)C(Cl)(Cl)Cl,1
CC(C=NN=C(N)NN(O)O)=NN=C(N)NN(O)O,0
C[n+]1c2ccccc2n2c3ccccc3c(NCCc3ccccn3)c(C#N)c21.Cc1ccc(S(=O)(=O)[O-])cc1,1
CC(=O)OCCOc1cc2c([nH]c3ccccc32)c(C)c2cccc1-2,1
Cn1ccnc1C(=O)/C=C/c1ccccc1,1
O=C(NC1CCCCC1)c1csnn1,0
Ic1ccc(I)cc1,0
C[C@@H]1CN=C(c2cccc(-c3nc(-c4cccc(C5=NC[C@H](C)N5)c4)nc(N(C)C)n3)c2)N1.Cl,1
C=CCCCCCCCCC(=O)O,0
O=c1c2c(F)c(F)c(F)c(F)c2sc2nc3ccccc3n12,1
CC(Cl)CN(CC(C)Cl)C(=O)OCC(N)C(=O)O,0
Cn1c(=O)c2ccc(-c3cc4ccccc4oc3=O)nc2n(C)c1=O,0
COP(=O)(SC)N(C)C,0
COC(=O)C1=C(c2ccc3c(c2)OCO3)OC(c2cc(OC)c(OC)c(OC)c2)C1,1
CCC1(NS(=O)(=O)c2ccc(N)cc2)C(=O)N(C)C(=O)N(C)C1=O,0
N=Cc1c(O)n(-c2ccccc2)c(=O)n(-c2ccccc2)c1=O,0
O=[N+]([O-])c1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1,1
O=C(O)c1ccccc1[C@@H](c1ccccc1)c1ccccc1O,0
Oc1c(Cl)c(Cl)c2ncccc2c1Cl,0
N#Cc1cc(-c2cc3ccccc3o2)oc1N,1
CC=C(C)C(=O)N=C1C=C[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@@H](C)N(C)C)C1=O,1
COc1cc2nc3cc([N+](=O)[O-])ccc3c(NCCNCC(C)(C)O)c2cc1OC,1
Cc1c(O)ccc(=O)n1O,0
ON=C(C(=NO)c1ccco1)c1ccco1,0
CCCSc1ccc(NC(=S)Nc2ccc(SCCC)cc2)cc1,0
CC(=NNC(=[Se])N(C)C)c1ccccn1,1
Cc1cccc(OCC(=O)O)c1C,0
NC(Cc1c[nH]cn1)C(=O)O,0
CCN(CCCl)c1cc(CN(C)C)cc(NC(=O)[C@]23CC[C@](C(=O)Nc4cc(CN(C)C)cc(N(CC)CCCl)c4)(CC2)CC3)c1.Cl,1
CN1CNC(=S)NC1,0
CC(C)C(O)c1ccccc1,0
Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C(N(C)O[Si](C)(C)C(C)(C)C)C2[Se]c2ccccc2)c(=O)[nH]c1=O,1
CC1(C)SC(C)(C)N(C=O)C1C(=O)O,0
Cc1[nH]c(=O)[nH]c(=O)c1C,0
CC1(C)CN=C(c2ccccc2)NC1,0
O=C(Cc1n[nH]c(=S)nc1CC(=O)c1ccccc1)c1ccccc1,0
CN(C)CC(O)c1ccc(C=Cc2ccc(Cl)cc2)cc1,1
CCCCCCCCCCCCCC1=NCCN1CCO,1
COC(=O)[C@]1(C)CO[P@@](=O)(N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)OC1,0
Cc1ccc(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)cn1,1
CCOC(=O)CCCCCCCBr,0
CC(c1sc(=S)[nH]c1O)c1sc(=S)[nH]c1O,0
CCOc1ccc(-n2cnc3c(=O)[nH]c(N)nc32)cc1,0
S=C1Cc2c(-c3ccccc3)cc(-c3ccc(Cl)cc3)nc2-c2ccccc2N1,1
c1csc(CSc2ncnc3[nH]cnc23)c1,0
O=C(c1ccccc1)c1ccncc1,0
Cc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0
CC(=O)Nc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3ccccc43)cc2c1,1
O=C(C[C@@H](Cc1ccccc1)c1ccc(Oc2ccccc2)cc1)Nc1cccc(Cl)c1,1
CCCCCC(C)(CC(=O)O)CC(=O)O,0
COc1ccc2c(ccc[n+]2[O-])c1,0
CCOCC(=O)C(C#N)c1ccc(Cl)cc1,0
N#CC1C(=O)NC(=O)C(C#N)C12CCC[C@H](C(F)(F)F)C2,0
CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0
CC(C)OC(=O)NCc1ccccc1,0
Cc1ccnc2ccccc12,0
CCN=CC(=O)Nc1ccc2c(O)c3cc(NC(=O)CNCC)ccc3c(O)c2c1,1
COc1ccc2c(c1)CC/C(=C\c1ccc(OCC(=O)c3ccc(Cl)cc3)cc1)C2=O,0
CCN(CC)CC(=O)c1ccc(O)c(O)c1.Cl,0
OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0
Cc1cc(N2CCC(N3CCCC3)CC2)[nH]c(=NC(=N)Nc2ccc(Cl)c(Cl)c2)n1,1
COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1,1
COc1oc(C2CC(=CC(C)=CC(C)=CC(C)=Cc3ccc([N+](=O)[O-])cc3)CO2)c(C)c(=O)c1C,1
Nc1nc(N)c2c(Cl)c(CNc3ccc(Cl)c(Cl)c3)ccc2n1,1
O=[N+]([O-])c1ccccc1Nc1ccccc1,0
O=[N+]([O-])c1ccc(Sc2ncnc3[nH]cnc23)c2nonc12,1
N#Cc1c2c(c(Cl)n3c1nc1ccccc13)CCCC2,1
COC(=O)C(Br)C(O)c1ccccc1,0
O=C1N=c2ccccc2=C1c1[nH]c2ccccc2c1NOCCNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO,1
COc1ccc2c(c1OC)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN)C2=O.Cl,1
O=C1NN=C(c2cc3ccccc3o2)CC(=O)C(=O)N1,0
Cc1cccc(OC[C@@H](O)CN2CCN(c3ccccc3Cl)CC2)c1,0
CC(=O)c1ccc([N+](=O)[O-])o1,0
CCOC(=O)CC(=O)c1c(C)cc(C)cc1C,0
COC(=O)C1C(=O)COC1C,0
C[N+](C)(C)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C/c2ccccc2)C1.[Br-],1
COc1ccc(C(=O)COc2ccc(/C=C3\Cc4ccccc4C3=O)cc2)cc1,0
IC[C@@H]1CO[C@H](CI)CO1,0
CO[C@@H]1OC2=CCc3c(O)[nH]c(O)c3[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1,1
CN(C)NC(=O)CC(N)C(=O)O,0
Cc1cc(C)c(C=NNc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c(C)c1,0
Cc1ccc([N+](=O)[O-])c2c(NCCC[N+](C)(C)[O-])c3ccccc3nc12.Cl,1
CCCCCCCN=C(N)c1ccc(N2CCN(c3ccc(C(=N)NCCCCCCC)cc3)CC2)cc1.Cl,1
Cc1cccc2c(NCCN(C)C)c3cccc(C(=O)NCCN(C)C)c3nc12.Cl,1
CSc1nc2c(c(=O)n1C)CN(Cc1ccccc1)C=N2,0
Nc1cc(N2C(=O)c3ccccc3C2=O)ccc1Cl,0
CN(C)CCC(C=Cc1ccccc1)=NNc1ccc(Cl)cc1.Cl,1
Cc1sc2[nH]c(C(C#N)C(=O)c3ccc(F)cc3)nc(=O)c2c1C,0
Cc1ccc2[nH]c3c(C)c4c(c(C)c3c2c1)CN(C)C=C4,1
O=C(Cc1ccccc1)c1ccc(O)cc1,0
C1=Nc2c3c(ccc2=C(c2ccccc2)C1)=C(c1ccccc1)CC=N3.C1=Nc2c3c(ccc2=C(c2ccccc2)C1)=C(c1ccccc1)CC=N3.C1=Nc2c3c(ccc2=C(c2ccccc2)C1)=C(c1ccccc1)CC=N3.Cl.[Fe+6],1
CCC(Br)(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,0
COC(=O)N1C=CC2=C(C)[C@@H]3Nc4ccccc4[C@H]3C(C)=C2C1,1
CCOC(=O)n1c(-c2ccc(OC)cc2)c(O)[nH]c1=O,0
O=C(Nc1ccccc1)C(Cl)(Cl)Cl,0
Br.CNCCc1ccc(O)c(O)c1,0
O=C(O)CCl,0
COc1ccc(Nc2cc(Cl)ccc2C(=O)O)cc1,0
COP(=O)(OC)N1C[C@@H]1c1ccccc1,0
CC(=O)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)CC[C@]4(C)[C@H]3CC[C@]12C,0
O=C(N/N=C/c1ccc(Br)cc1)N/N=C/c1ccc(Br)cc1,1
COc1ccc(C2=NN(C(C)=O)[C@H](c3cccc(NS(C)(=O)=O)c3)C2)cc1,0
CSc1nc(-c2ccc(O)cc2O)c2c(=O)[nH]c(Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)nc2n1,0
COC(=O)C1=C(C(=O)OC)[C@@]2(OC(C)=O)c3ccccc3-c3ccccc3[C@@H]12,1
Cc1ccc(S(=O)(=O)NC(=NO)Nc2ccc(Cl)c(Cl)c2)cc1,1
Nc1n[nH]c(=O)c2c1c(I)cn2C1OC(CO)C(O)C1O,1
O=C1OCC(CC2COC(=O)C2=O)C1=O,0
Nc1cccc(C(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c1,0
C[C@@H]1[C@@]2(O[C@@H]3C=C4[C@H]5CC[C@@H]6Cc7nc8c(nc7C[C@@]6(C)[C@@H]5C[C@H](O)[C@@]4(C)[C@]13O)C[C@H]1CC[C@@H]3[C@]45O[C@H]4C[C@H]4[C@H](C)[C@]6(OC[C@]45C(=O)C[C@@]3(O)[C@]1(C)C8)OC(C)(C)C[C@H]6O)O[C@@](C)(CO)C[C@@H]2O,1
Cc1ccc(NCCN(C)C)c2c(=O)c3cc(O)ccc3sc12,1
CCOc1ccc(OCC)c([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[I-],1
C[C@@H](O)c1cc2c(s1)C(=O)c1sccc1C2=O,1
CC(C)(C)OC(=O)N1C[C@H](CC(=O)OCc2ccccc2)CC1C(=O)OCC(Cl)(Cl)Cl,1
O=c1[nH]nnc2c1cnn2-c1ccccc1,0
CC=NNCCC#N,0
CCCCCC=CCC=CCCCCCCCC1=NC(C)(C)CN1C(C)C,1
Br.NCCCBr,0
Cl.NCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cc(Cl)ccc1-2,1
COc1cc(OCCN(C)C)c2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(N)c3ccccc43)cc2c1.Cl,1
COc1ccc(/C=N/[C@@H]2[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]2O)cc1,0
CC[C@@]1(O)C[C@@H](O[C@@H]2C[C@@H](N3CCOCC3)[C@@H](O)[C@@H](C)O2)C2=C(C(=O)c3c(c(O)c4c(O)cccc4c3O)C2=O)[C@H]1O.Cl,1
CC(C(=O)c1ccc(Cl)cc1)N1CCCCC1,0
C=C1CC(c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)OC1=O,1
Nc1nc(N)c(CCCCc2ccccc2)c(C=Cc2ccc([N+](=O)[O-])cc2)n1,1
CN(C)C[C@@H](O)c1ccc(/C=C/c2ccc(Cl)cc2)cc1,1
O=S(=O)(CS(=O)(=O)c1ccccc1)c1ccccc1,0
N=C1C(=O)c2cccnc2C(=O)C1Br,1
CC(=O)Nc1cccc2cc(S(=O)(=O)O)ccc12,0
COc1cc(C2c3cc4c(cc3C(OC(=O)c3ccccc3)C3COC(=O)C23)OCO4)cc(OC)c1O,1
CCOC(=O)C(C(=O)OCC)C(=O)c1cccc2ccc3ccccc3c12,0
CCCCN(CCCC)Cc1cc(C)c(C)cc1C,0
CCOC(=O)c1ccc(C(Br)Br)cc1,0
Oc1ccc(I)c2cccnc12,1
CC(C)(C)NC(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1,0
CCN(CC)C[C@H](O)CNc1ccc(NC[C@H]2CO2)c2c1C(=O)c1ccccc1C2=O.O=C(O)/C=C/C(=O)O,1
CN(C)c1ccc([C@@H](O)C2=CC(=O)c3ccccc3C2=O)cc1,1
C=C(C)C(=O)Nc1ccc(NC(C)C)cc1,0
CCCCNc1ccc(Nc2ccccc2)cc1,1
Cl.N=c1c(=N)c2ccccc2c2ccccc12.N=c1c(=N)c2ccccc2c2ccccc12.N=c1c(=N)c2ccccc2c2ccccc12.[Ru],1
O=C(C=Cc1ccc(Cl)cc1)c1ccccc(=O)c1O,1
O=C(c1ccc2ccccc2c1)c1c(C(F)(F)F)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-],1
Nc1nc(=O)c2ccccc2s1,0
COC(=O)C(CBr)CBr,1
O=C(O)C1OCC2(CO1)COC(C(=O)O)OC2,0
COc1ccc2c(c1)C(=O)c1c-2c(N2CCNCC2)nc2ccccc12,1
COC(=O)c1nn(-c2ccccc2)c2cnc3nc(-c4ccccc4)cc-3n12,0
Br.OCCCN1CCCC[C@@H]1CO,0
N#CC1=C(SCC(=O)NC2CCCCC2)NC(=O)C[C@@H]1c1ccccc1F,0
CCN(CC)c1ccc(C=C2CCc3ccc([N+](=O)[O-])cc3C2=O)cc1,1
COc1ccc(C(=O)COc2cccc(/C=C3\CSc4ccccc4C3=O)c2)cc1,1
Nc1cccnc1N,0
c1ccc2c(c1)N=c1ccccc1=P21c2ccccc2Nc2ccccc21,1
CN(C)CCCN=C1C(=O)c2ccccc2C(=O)C1Cl,1
O=Nc1ccc(O)c2ncccc12,1
COc1ccc2c(c1)c(C#N)cc[n+]2C.[I-],0
COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)nc(NC3CCCCC3)n2)cc1,1
CN(C)C(=O)Nc1ccc(Cl)cc1,0
CN(C)CCN=C(O)c1cc2ccccc2c2nc3ccccc3nc12.Cl,1
CCC(=O)Nc1ccc(N2C(=O)/C(=C/c3ccc(OC)cc3)N=C2c2ccccc2)cc1,1
CC1CC(O)CC(C)(C)C1,0
CCC1(CC)CC1C(N)=O,0
COC(=O)C(=Cc1c(-c2ccccc2)[nH]c2ccccc12)S(C)(=O)=O,1
COC(=O)c1[nH]cnc1N=NN(C)CCO,0
Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCC[N+]3([O-])CCCCC3)c12,1
CC(=O)O.N=c1ccn2c(n1)OC1C(O)C(CO)OC12,1
Nc1ccc2[nH]c(=S)[nH]c2c1,0
c1ccc(CCCCc2ccccn2)cc1,0
N#CC(N)c1ccccc1,0
CCCC[Sn+2]CCCC.Cc1ccc([O-])c(C(=O)[O-])c1,1
CC(=O)N=C1C(=O)c2ccccc2C(=O)C1NCCN(C)C,1
CCN(CC)CCC(C)=O,0
O=C(c1ccccc1)C1O[C@@H]1c1ccc([N+](=O)[O-])cc1,1
Cc1cc(=O)n(-c2nc(-c3ccccc3)c(C#N)c(=O)n2C)[nH]1,0
NNC(=O)C1[C@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12,0
O=[N+]([O-])c1ccc(NN=Cc2ccc(Cl)cc2Cl)nc1,0
CCC12C=CCN3CCC4(C(=Nc5ccccc54)C(C(=O)OC)C1Nc1ncnc4c1ncn4C1OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)C32,1
CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(S(=O)(=O)F)c(Cl)c2)c(Cl)c1.CCS(=O)(=O)O,1
c1ccc(CN[C@@H]2C[C@@H]3CC[C@H]2C3)cc1,0
COc1cc([C@H]2c3cc4c(cc3O[C@H](NNc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1OC,1
CCOc1ccc(N=C(Cl)C(Cl)C(C(=Nc2ccc(OCC)cc2)n2nnc3ccccc32)[N+](=O)[O-])cc1,1
O=C(c1ccccc1)N1CCN(c2ccccc2)CC1,0
ClCCOCCOc1ccccc1-c1ccccc1,0
CN(C)c1ccc2cc(-c3cc4c(oc3=O)-c3ccccc3O[C@@H]4O)c(=O)oc2c1,1
Cl.O[La]12(Cl)(N3C=CC=c4ccc5c(c43)N1C=CC=5)N1C=CC=c3ccc4c(c31)N2C=CC=4,1
Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CC(=O)O)C(=O)O)cc3)cnc2n1,1
O=C(O)c1ccc(F)c(C(=O)O)c1,0
CC(C)(C)C(=O)CC(c1ccccc1)c1ccccc1,0
COc1cc2c3c(n(CCCNCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2.Cl,1
O=C(O)C(Cl)Cl,0
COC(=O)c1cc(N)nn1C,0
COc1ccc(OC[C@@H](O)CN2CCN(c3ccccc3Cl)CC2)cc1,0
COc1ccc(NC(=O)c2ccc(N=C3C(=O)N(Cc4ccccc4)C(=O)C3Cl)cc2)cc1,1
CSC(=NC(=S)N(C)C)N(C1=[SH]SC(N(C)C)=N1)c1ccccc1.I,1
COc1ccc(CC[C@@]2(C)OC[C@@H](CCCCO)O2)cc1,0
O=C(O)CC(c1ccccc1)c1ccccc1,0
Cc1cc(O)c(C(C)C)cc1N=C1C=C(Br)C(=O)C(Br)=C1.[Na+],1
CCCC[Sn+2]CCCC.O=C([O-])CN=Cc1c([O-])ccc2ccccc12,1
CC(=O)OC1CCC(C)=CCCC2(C)C(CCC2C(C)C=CC(C)C)c2ccc(cc2C(=O)O)C1,1
CS(=O)(=O)OC[C@@H]1CN(S(C)(=O)=O)c2cc(O)ccc21,1
Cc1ccc(NC(=O)c2cccc(OP(=O)(Nc3ccc(C)cc3)Nc3ccc(C)cc3)c2)cc1,1
CCN(CC)CCNc1ccc2nnn3c4ccc(C)cc4c(=O)c1c23,1
NCCNc1ccc(NCCN)c2c(O)c3c(c(O)c12)C(=O)C=CC3=O,1
c1cc(CN[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2c2c[nH]c3ccccc23)cc(CN[C@H]2[C@H]3CC[C@H](C3)[C@H]2c2c[nH]c3ccccc23)c1,1
Cc1cc(S(N)(=O)=O)c(SC(=NNc2ccc([N+](=O)[O-])cc2)c2ccc(O)cc2)cc1Cl,1
Br.CN(CCc1ccc(Cl)c(Cl)c1)CCN(C)CCN1CCCC1,1
O=C(N1CCC(C/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1)N1CC1,1
COc1ccc([C@@H]2OC(=O)c3c2ccc2ccccc32)c(C)c1,1
Cc1ccc(Nc2c(O)[nH]cnc2=O)cc1,0
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,1
COc1ccc(-c2nc3sccn3c2-c2cc(-c3ccc(C(C)(C)C)cc3)on2)cc1,0
O=[N+]([O-])c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,1
CCN(CC)CCNCc1ccc(Cl)cc1,0
O=C(O)C1C=CCC(C(=O)O)C1,0
CN(c1ccccc1)c1ncnc2c1ncn2C,0
Cc1nc(N)nc(N)c1CCCc1ccccc1,1
CNS(=O)(=O)c1ccc(C)cc1C,0
Cc1ncc2c(n1)NC(=O)NC2,0
CC(=O)c1cc2ccccc2o1,0
CC(C)[C@@]1(NC(=O)C2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@]2(O)[C@H]3CCCN3C(=O)C(Cc3ccccc3)N2C1=O,0
O=[N+]([O-])c1ccccc1Sc1ccccc1,0
N#CC(=Cc1ccc(O)c(O)c1)C(=O)N[C@H]1CC[C@H](C[C@H]2CC[C@H](NC(=O)C(C#N)=Cc3ccc(O)c(O)c3)CC2)CC1,1
OC[C@@H](O)[C@@H](O)C(C=NNc1ncnc2ccc(Br)cc12)=NNc1ncnc2ccc(Br)cc12,1
C[C@]1(O)CC(=O)c2c(c(-c3ccc4cc5c(c(O)c4c3O)C(=O)C[C@@](C)(O)C5)c3cccc(O)c3c2O)C1,1
COc1ccc([C@@H]2c3c(-c4ccccc4)nn(-c4ccccc4)c3Oc3ncn(N)c(=N)c32)cc1OC,1
Cc1cc(NC(=O)C(Cl)Cl)cc2c1OCO2,0
O=C(O)C1CCCCN1Cc1cc2cc3c(cc2c2cc(OCc4ccccc4)ccc12)OCO3,1
O=S(=O)(CS(=O)(=O)Oc1ccccc1)Oc1ccccc1,0
O=C(O)C(Br)C(O)c1ccccc1,0
Oc1ccc(Br)cc1Sc1cc(Br)ccc1O,1
CC[C@@H]1CN1P(=O)(c1ccccc1)N1C[C@H]1CC,0
CCC(=Cc1ccc(OC)cc1)[N+](=O)[O-],1
COC(=O)C(CCC(=O)CN1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O,0
COc1ccc(C(=S)N2CCN(c3ccc(C)cc3)CC2)cc1OC,0
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0
C[N+]1(C)[C@H]2C[C@H](OC(=O)C(COC(=O)CCC3CCCC3)c3ccccc3)C[C@H]1[C@H]1O[C]12.[Br-],0
Cl.Oc1ccccc1CNC1CCCCC1,0
O=C(O)c1ccc(CO)o1,0
CCOCCOC(=O)c1ccccc1C(=O)OCCOCC,0
C=C(CN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(C(=O)Nc2ccccc2N)cc1,1
O=C(CN1CCN(c2ccccc2)CC1)N1CCN(c2nnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2)CC1,1
COc1c(C)cc2c(c1O)[C@@H]1N[C@H](C2)[C@H](O)N2[C@H]1[C@H]1SC[C@@]3(NCCC4=C3N[C@@H]3C=CC=C[C@@H]43)C(=O)OC[C@@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3,1
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(Br)cc2C)C1=O,0
CC1=Nc2c([nH]c(=S)[nH]c2=O)NC(c2c(Cl)cccc2Cl)C1,1
COc1ccc(C(CC(N)=O)C(=O)O)cc1,0
N=C(N)NN=C(c1ccccc1)c1ccccc1,1
CCC(C)NC(=O)c1ccc(Cl)cc1Cl,0
Cc1cc(=O)[nH]c(NN2C(Cl)C(=O)C2c2ccccc2O)n1,1
O=C1NN=C2CCN3C(=O)c4ccccc4C3=C12,0
Cc1nc2c(O)cc3c4c([nH]c3c2nc1C)C(=O)CCC4,1
Cl.ClCCN(CCCl)c1ccc(CNCCCNCc2ccc(N(CCCl)CCCl)cc2)cc1,1
COc1cccc([C@H]2c3cc4c(cc3O[C@H](N3CCOCC3)[C@@H]2C)OCO4)c1OC,1
Ic1ccc2oc3ccccc3c2c1,0
COc1ccc(Nc2nc(N)c(C(=O)c3cccs3)s2)cc1,1
CCOC(=O)CNS(=O)(=O)CC(=O)c1ccccc1,0
CC(CN(C)C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1.Cl,1
C=CC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1,1
CCOC(=O)c1ccc(NC(=O)Nc2nccs2)cc1,1
CC1(C)C(=NNC(N)=O)C(C)(C)C1=NNC(N)=O,0
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O,0
CCCC[Sn+2]CCCC.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1,1
Cc1cc(CCCC(=O)O)c(C)s1,0
CCCCn1cnc2c(SCc3ccccc3)nc(N)nc21,0
COc1ccc([N+](=O)[O-])cc1,0
O=C(CO)c1ccc([N+](=O)[O-])cc1,0
O=[N+]([O-])c1c(O)c(Cl)cc(Cl)c1Cl,0
CO[C@@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)[C@@H]1O,1
O=c1[nH]c(O)c(Cc2ccccc2)c(=O)[nH]1,0
O=C(c1ccccc1)c1ccc(O)c(O)c1O,0
O=C1C(=Cc2c(Cl)[nH]c3ccccc23)c2ccccc2N1c1ccccc1,1
Oc1oc(O)c2c1[C@H]1C[C@@H]2[C@@H](Br)[C@H]1Br,0
CCc1ccc(C(=O)NNC(=O)Cc2coc3cc(OC)ccc23)cc1,0
c1cc2c3c(cccc3c1)NN=N2,0
O=c1[nH]nnc2cc(Cl)ccc12,0
CCC(C)NC(=S)NN=C(C)c1nc2cccnc2[nH]1,1
Cc1ccc(-c2c(C#N)[n+]([O-])c3cc(Cl)c(Cl)cc3[n+]2[O-])cc1,1
CC12c3c4cccc3Oc3cc(N)cc(c31)Oc1cc(N)cc(c12)O4,1
COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OCCN1CCCC1,1
NC(CSC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)O,0
Oc1csc(=S)n1/N=C/c1ccc(Cl)cc1Cl,0
NCCCN1c2ccccc2Sc2ccc(Cl)cc21,1
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,1
CCC/C(Cl)=N/OC(=O)Nc1ccc(OC(F)(F)F)cc1,1
Nc1nc(=O)c2nc(CCNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,0
Cc1ccc(C(=O)C(Cl)C(Cl)c2ccc(C)cc2)cc1,1
CC(C)n1cc(C#N)c(N)n1,0
COC(=O)Cc1[nH]c(Cl)nc1C(N)=O,0
CC(=O)SCCCON1C(=O)c2ccccc2C1=O,0
O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1,0
CCCCN1C(=O)CC2C3CCc4cc(OCCN5CCCC5)ccc4C3CCC2(C)C1=O,1
C=C1C(=O)OC2CC(C)C3=CCC(=O)C3(C)C(OC(=O)CCCC(=O)OC3C4C(=C)C(=O)OC4CC(C)C4=CCC(=O)C43C)C12,1
S=C(NN=Cc1ccccn1)Nc1ccccn1,1
COC(=O)C1C[C@H](O)C(O)[C@@H](O)C1,0
C=CCn1cnc2c(=S)[nH]cnc21,0
COc1cc2c(c(OC)c1OC)-c1ccc(SC)cc1C(=O)CC2,1
Cc1ccccc1CC(N)C(=O)O.Cl,0
COc1cccc(CCC2C(=O)CCCC2=O)c1,0
O=C(OCc1ccccc1)c1ccccc1C(=O)OCc1ccccc1,0
CC(=O)c1cccc(OC(=O)c2ccccc2)c1,0
CCCCCCCCN=C(N)c1ccc(N2CCN(c3ccc(C(=N)NCCCCCCCC)cc3)CC2)cc1.Cl,1
OCc1ccc(Cl)cc1Cl,0
Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,0
O=C1C(Br)=Cc2cccc3cccc1c23,0
N#Cc1nnc2c3c(-c4ccc(Cl)cc4)c(C#N)c(=O)[nH]c3nn2c1N,1
O=C(c1cccs1)c1ccccc1Cc1cccs1,0
C=C1C[C@@]2(CCOc3ccc(Cl)cc32)OC1=O,1
C=C(O)O[C@@H]1[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@H]4[C@@]1(O)C(=O)OC)[C@@H]32.O=S(=O)(O)O,1
COc1cc(/C=C/C(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc(OC)c1OC,1
O=[N+]([O-])c1c[n+]([O-])cc([N+](=O)[O-])c1O,0
Cl.O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCNCCNCCCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O,1
CCc1ccccc1C(=O)N(CC)CC,0
CN(C)c1ncnc2c1ncn2-c1ccccc1,0
N=C(NN=Cc1c[nH]c2ccccc12)Nc1ccccc1.O=[N+]([O-])O,1
CNS(C)(=O)=O,0
CN(C)CCOC(=O)Nc1c(Cl)cccc1Cl,0
COc1ccc(/N=C(/SS/C(=N/c2ccc(OC)cc2)c2ccc([N+](=O)[O-])o2)c2ccc([N+](=O)[O-])o2)cc1,1
O=[N+]([O-])c1cc2no[n+]([O-])c2cc1N1CCCCC1,1
Cc1ccc(Nc2nc(Cl)nc3ncn(C)c23)c(C)c1,0
C[C@@]12OC(C(=O)C13CCC3)c1c2c(O)c2c(ccc3c4ccccc4ccc32)c1O,1
COc1ccc(OC)c(C(=O)c2ccc([N+](=O)[O-])cc2)c1,0
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,0
Cc1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1,0
O=c1nc(-c2ccco2)sc(=O)[nH]1,0
O=C(c1ccccc1)N(c1ccccc1)c1ccccc1O,0
CN1CCC(C(=O)NNc2ccccc2)CC1.Cl,1
C=CCNC(=O)c1ccccc1SC(C)=O,0
CCCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21,1
O=[N+]([O-])c1nc2ccccc2[nH]1,0
COC(=O)C1=CC[C@H](n2cnc3c(N)ncnc32)O1,0
Cc1nc(NC(=O)COc2cccc(/C=C3\COc4ccccc4C3=O)c2)sc1C,1
OCCN=Cc1ccccc1,0
N=C(N)N=Nc1c(O)[nH]c2ccccc12,0
COc1cc2ccc(C(C)=O)cc2cc1OC,0
O=C(C(Cl)Cl)N1CC2CCC(CC2)C1,0
O=c1[nH]ncc(Br)c1Br,1
Cc1cc(S(=O)(=O)Cl)c(Cl)cc1Cl,0
CC(C)(C)c1nn(-c2ccccc2)c2c1COCN2Cc1cccnc1,0
O=c1cc(-c2ccc3ccccc3c2)[nH]c2ncccc12,1
c1cc2c3c(cccc3c1)-c1cnccc1-2,0
O=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc([N+](=O)[O-])cc1.[Na+],0
CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,0
CN(C)CCC(C(=O)c1ccccc1)c1ccccn1,0
Nc1ccc2c(=O)[nH][nH]c(=O)c2c1,0
c1ccc(N2CCN(CN3CCN(c4ccccc4)CC3)CC2)cc1,0
COc1cc2ccccc2cc1C(=O)O,0
Cc1ccc(S(N)(=O)=O)cc1Cl,0
O=S(=O)(O)Sc1ccccc1.c1ccncc1,0
O=C(CCCCCCCCC(=O)NN=Cc1cc(Cl)ccc1O)NN=Cc1cc(Cl)ccc1O,1
CCO[C@@H]1OC(=O)c2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c21)OCO4,1
COc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1OCCCN1CCN(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2Cl)CC1,1
CCN(CCO)C(C(=O)c1ccccc1)c1ccccc1.Cl,0
Cc1ccc(Nc2c(O)[nH]cnc2=O)cc1C,0
CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C2CC(O)CN2)C(C)OC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C)C(=O)C(C(C)C)OC(=O)CC1O,1
CC1(C)CC(=N)C(CC2C(=N)CC(C)(C)CC2=O)C(=O)C1,0
N#Cc1c(N2CCNCC2)nc2sc3cc(Cl)c(Cl)cc3n2c1=N,0
Cc1cc(Cl)ccc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,1
O=C(O)c1ccc(N=C2c3ccccc3-c3ccccc32)cc1,0
Nc1ccccc1C(O)=NO,0
CC(C)(C)c1cc(C(P(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O,1
Cc1cn(C2CC(O)C(CO)O2)c(=O)n(CCCc2ccccc2)c1=O,0
C=c1c(C(=O)OCC)c2c(O)c(O)c3c(c2n1Cc1ccc(Cl)cc1Cl)N=CN=3,1
CC(C)c1nc(Cl)nc(Cl)c1Cl,1
O=C1C(=Nc2cccc(Cl)c2)C(Cl)C(=O)N1Cc1ccccc1,1
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@H](OC(C)=O)[C@]12C)[C@@]1(C)CCC2(C[C@H]1C[C@H]3OC(C)=O)OOC1(CCCCCCC1)OO2,1
O=C1OCCN1NCc1ccc([N+](=O)[O-])o1,0
COc1ccc(-n2c(O)cc(Nc3ccc(F)cc3)c2O)c([N+](=O)[O-])c1,0
O=[N+]([O-])c1c(C=NNc2ccccc2)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2,1
CCOc1ccccc1C1NC(=O)c2ccccc2N1,1
O=C(Nc1cc(Cl)ccc1Cl)N1CCN(C(=O)Nc2cc(Cl)ccc2Cl)CC1,0
C/C(=C(/C)c1ccccc1)c1ccccc1,0
COC(=O)c1nn2c(c1C(=O)OC)Cc1c(c(O)n(-c3ccccc3)c1O)[C@@H]2C,0
O=C(CCl)Nc1ccc(-c2nc3ccccc3s2)cc1,1
O=C(CSc1nnc(Nc2ccccc2)s1)NCCc1ccc(F)cc1,0
CC(C(=O)C(C)(C)C)C(=O)C(C)(C)C,0
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1ccco1,1
CC(=O)C1CC[C@H]2[C@@H]3CC=C4CC(=O)C[C@]4(C)[C@H]3CC[C@]12C,0
CC(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C,0
Cc1cccc(Nc2nc(N)nc(N)c2N)c1.O=S(=O)(O)O,0
Cn1c2c([N+](=O)[O-])[se]nc2c(=O)n1-c1ccc([N+](=O)[O-])cc1,1
Cc1cc([N+](=O)[O-])ccc1N=O,0
CC(=O)Nc1ccc(C=Nc2ccc3ccccc3c2)cc1,0
CC(C)(Cl)[C@@H](Br)CC/C(=C/CCl)CBr.CC(C)(Cl)[C@@H](Br)CC/C(=C\CCl)CBr,1
O=C1CCc2ccc3c(c21)CC1(Cc2ccccc2C1)C3,1
CC1CN(Cc2ccccc2)C(=S)N(c2ccccc2)C1=O,0
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(C(=O)C=Cc6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,1
O=S1(=O)N=C2N3C=C(C(F)(F)F)C=C(Cl)C3=NN2c2ccncc21,0
COc1cc2c(c(OC)c1OC)-c1ccc(O)cc1[C@@H](NC(C)=O)CC2,1
N#CC1C(=O)N[C@H](c2ccccc2O)SC1=Nc1ccccc1Cl,0
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NCCO)c2c1,1
CCOc1cc2c(cc1O)/C(=N\OC)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,1
CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(=S)[nH]c(N)nc32)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCC,1
Cc1cc(N)c2cc(NC(=O)CCCCCC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,0
N#CC(C#N)=CC=Cc1c(Cl)cccc1Cl,1
Cl.NCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2,1
CC(=O)C1CCC2C3CC=C4CC(SC(=N)N)CCC4(C)C3CCC12C.Cc1ccc(S(=O)(=O)O)cc1,1
CCOC(=O)NN,0
c1ccc(Cn2cc3c(c2-c2ccccc2)CCc2cnoc2-3)cc1,1
COc1ccc(C2=NC(=O)N[C@@H]2c2ccc(OC)cc2)cc1,1
CCOCC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,1
c1ccc(C(c2ccccc2)N2CCCCC2)cc1,0
Cl.O=C(CCCN1CCC(Nc2ccccc2)(c2nnnn2C2CCCCC2)CC1)c1ccc(F)cc1,1
CC1=C(c2cc3ccccc3c3ccccc23)CCCC1,0
O=C(O)c1cc(I)ccc1O,0
CCOc1ccc(NC(=S)N=CC(C#N)C(N)=O)cc1,0
COc1ccc(CN2C(=O)C(=Nc3cccc(O)c3)C(Cl)C2=O)cc1,1
COc1cc2cc(C(=O)N3CC(CCl)c4ccc(O)cc43)[nH]c2c(OC)c1OC,1
COC(=O)[C@]1(C)CO[P@@](=O)(N2CCCCCC2)OC1,0
O=[N+]([O-])c1ccc(NN=Cc2cccc3ccccc23)nc1,0
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21,0
Clc1cccc(Cl)n1,0
O=c1[nH]c2c(c(=O)n1-c1ccccc1)CCO2,0
COc1ccc2nc3cc(Cl)ccc3c(NCCCN(Cc3cc(OC)c(OC)c(OC)c3)Cc3cc(OC)c(OC)c(OC)c3)c2c1,1
CN(C)CC/C(=N\Nc1ccc(Cl)c(Cl)c1)c1ccccc1.Cl,1
O=C(O)c1cc(O)c(O)c(O)c1,0
COc1cc2c3c(n(CCCN(C)C)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2,1
c1ccc(CN[C@H]2C[C@@H](NCc3ccccn3)C[C@@H](NCc3ccccn3)C2)nc1,1
C=C(CN1CCc2[nH]c3ccc(F)cc3c2C1)c1ccc(C(=O)Nc2ccccc2N)cc1,1
CC(=O)OCCOc1ccc(C(C)(C)C)cc1,0
CCCCCCCC[Sn+2]CCCCCCCC.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12,1
Cc1cc2cc3cc(C)c(N(C)C)cc3nc2cc1N(C)C,1
O=C1N[C@H]2C(C[C@H](O)[C@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3,1
O=C1CCCCCN1,0
Cl.Oc1ccc(CCl)c2cccnc12,1
O=C1C=C(CCc2ccccc2)CCC1,0
C[C@@H](NC(=O)Cc1ccc(C(F)(F)[P@](=O)(OCc2ccc([N+](=O)[O-])o2)N(C)CCCCCl)cc1)c1ccc(OCC2CCCCC2)c(C(N)=O)c1,1
NCc1ccccc1.O=[N+]([O-])c1c(O)c(Cl)cc(Cl)c1Cl,0
CCOC(=O)NN(C(=O)OCC)c1c(C)cccc1C,0
CCOC(=O)C1C(C(=O)OCC)C2C(=O)C3C(C(=O)OCC)C(C(=O)OCC)C3C(=O)C12,0
CCCCCCCC(=O)OC1CCC(C2CCCCC2)CC1,0
Nc1ccc(N)cc1,0
O=C(/C=C/c1cccnc1)c1ccccc1O,0
CN(C)CCNC(=O)c1cccc2[nH]c(-c3ccc(Cl)cc3)nc12.Cl,1
O=C1/C(=C/c2ccc(F)cc2)CNC/C1=C\c1ccc(F)cc1,1
COc1ccc2c(c1)/C(=C\c1c(-c3cc(OC)ccc3OC)nc3sccn13)C(=O)N2,1
CNC(=O)OCc1[nH]ccc2c(C)c3nc4ccc(OC)cc4c3cc12,1
OC[C@H](O)[C@H]1O[C@@H](c2ccccc2)O[C@H](CO)[C@H]1O,0
CC[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@@H]1N1CCOCC1)OCO3,1
COc1ccc([C@]2(CO)O[C@H](CO)[C@@H](O)[C@H]2O)cc1,0
Cc1cc(C)c(OC2=C(c3c(C)cc(C)cc3C)C(=O)c3ccccc32)c(C)c1,0
C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O[C@H]6OC[C@H](OC(=O)C(O)C(C)CC)[C@H](OC(C)=O)[C@H]6O[C@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C,1
CN(CCCl)CCCl.Cl,1
N#CC(=Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1,0
CCN(CC)CCNc1ccc2ncn3c4ccc(OC)cc4c(=O)c1c23.Cl,1
O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21.[Na+],0
CCC[C@@H]1CC(C(=O)N[C@H]([C@H]2O[C@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](C)O)N(C)C1.Cl,0
O=S(=O)(Nc1ccccc1)c1cccc(/C=C/C(O)=NO)c1,1
CCCCCCc1cc2cc(C(=O)Nc3cccc(F)c3)c(=N)oc2cc1O,1
CCOC(=O)C(c1ccccc1)N(C)C,0
O=C(O)c1ccccc1C(=O)c1ccc(O)cc1,0
CC1=NCCc2cc3[nH]c4ccccc4c3cc21,1
NC(=S)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,0
O=c1[nH]c2c(c(=O)[nH]1)SSC2,1
c1ccc2cc3c(cc2c1)OP1(Oc2cccc4cccnc24)(O3)Oc2cc3ccccc3cc2O1,1
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,1
Cl.NCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2,1
COc1ncc(C#CC(=O)c2ccccc2)c(OC)n1,1
COc1cccc([C@H]2c3cc4c(cc3O[C@H](Nc3ccccc3)[C@@H]2C)OCO4)c1O,1
COc1ccc(C=NNC(=O)COCC(=O)NN=Cc2ccc(OC)cc2)cc1,0
COc1cc([C@H]2c3cc4c(cc3O[C@H](Nc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1O,1
O=C(O)C(O)(c1ccc(Cl)cc1)C1(O)CCCC1,0
NNC(=O)C(N)=O,0
COc1ccc(C(=O)Nc2nn(-c3ccccc3)nc2-c2ccccc2)cc1,0
O=C(NCCc1ccccc1)c1ccc([N+](=O)[O-])cc1,0
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C,1
CC1(C)COC(c2ccccc2Cl)OC1,0
S=c1[nH]c2ccccc2n1CCc1ccncc1,0
Cc1ccc[n+](/C=C/c2ccccc2)c1.[Br-],0
COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1
Cc1ccc(NC2(C#N)CCCC2)cc1,0
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,1
C=C1[C@H](OCC(C)C)[C@@H](O)[C@@H](OC(=O)c2cccnc2)C(C)(C)C=C[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O,1
O=C(NNc1ccccc1)NC(Cc1ccccc1)C(=O)O,0
CCCC(=O)NNC(=O)CCC,0
COc1cc(-c2ccccc2N)c2cccnc2c1OC,1
N#CSCc1ccc(Cl)c(CSC#N)c1,1
CCOC(=O)/C(=C/N1CCN(C(=O)c2ccco2)C1=S)C(=O)c1ccccc1,1
CC(C)(O)CN(CCCNC(=S)Nc1ccccc1)C(=S)Nc1ccccc1,0
O[C@@]1(c2ccccc2F)c2ccccc2C2=NCCN21,0
O=C(c1ccccc1)C(CN1CCCCC1)c1ccccc1,1
CN(C)C(=O)OC/C=C/c1ccccc1,0
Oc1ccc(C2CCCCC2)c(O)c1,0
CCOC(=O)c1ccc[n+]([O-])c1,0
Cc1cc(NCCCCCCCCCC[n+]2c(C)cc(N)c3ccccc32)c2ccccc2n1.Cl.[Cl-],1
Cc1ccccc1OCC(O)CO,0
CC1(C)N=C(N)N=C(N)N1c1cccc(CCc2ccccc2)c1,1
Cc1ccc(Nc2cc(Br)c(N)c3c2C(=O)c2ccccc2C3=O)cc1,0
O=C(OCC(=O)c1cc2ccccc2o1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0
O=C1C(Cl)=C(OCCCl)C(=O)c2c(O)ccc(O)c21,1
C=C1[C@@H](O)[C@]2(O)OC[C@@]34[C@H]1C(OC(=O)C/C=C(\C)CCCCC)C(=O)O[C@@H]3CC1C(C)CC(=O)C(=O)[C@]1(C)[C@@H]24,1
CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc(N)cc1)CCc1cc(O)c(O)c(O)c1-2,1
CNS(=O)(=O)c1ccc(Cl)c(Cl)c1,0
CCCCCCCC(C)O,0
CCOC(=O)c1c2c(c(C)n1Cc1ccccc1)-c1[nH]c(=O)ncc1CC2,0
COc1cc2c(SCCN(C)C)nc3ccccc3c2c2ccccc12,1
COC(=O)C=C1CCCCC1(C)C(=O)OC,0
CCN(CC)CCCNc1c2cc(OC)ccc2nc2cccc([N+](=O)[O-])c12,1
O=C(CI)Nc1ccc2oc(=O)c(C(=O)O)cc2c1,0
CC(SC(C)C(=O)N/N=C/c1cccc(Cl)c1)C(=O)N/N=C/c1cccc(Cl)c1,1
CCOC(=O)/C(C#N)=C(/C)CCc1ccccc1,0
CCCCCCC1CCCCN1C(c1ccccc1)C(O)c1ccccc1,1
CCC1CCCC(=O)C1,0
CC(=O)OC1CC2CCC1C2,0
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@@H](SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)CC(=O)O1,1
CC(O)CN1CNC(=S)NC1,0
CCOC(=O)C(C#N)C(=N)C1CC(C)(C)OC1=O,0
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1C=O,1
CC(=O)c1cc(I)c(O)c2ncccc12,1
CN(C)CCNc1ccc2nnn3c4ccccc4c(=O)c1c23,1
O=C1C=C(OCC=C(Cl)Cl)C(=O)c2ccccc21,1
COc1c(O)cc2c(O)c1C=C(C)CC(OC)C(OC(=O)CCCN)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)N2.Cl,1
Cc1cc(/C=C/c2cc[n+](C)c3ccccc23)c(O)c2ncccc12.[I-],1
COc1cc(C2c3cc4c(cc3OC(O)C2C)OCO4)cc(OC)c1OC,1
S=c1sscc1-c1ccccc1,0
O=C(O)C=C(CCc1ccccc1)C(=O)O,0
CC1(C)CC(=N)C(CC2C(=N)CC(C)(C)CC2=O)C(=O)C1,0
Cn1c(=O)[nH]c(=O)c2[nH]c(CO)nc21,0
CC(C)(C)c1nc2c(o1)C(=O)c1ccccc1C2=O,1
Nc1nn(C(=O)Nc2ccc(Cc3ccccc3)cc2)c2ccc(Cl)cc12,1
COC(=O)c1c2c(c3c(c1C(=O)OC)c1ccccc1n3C)C(=O)C=CC2=O,1
CC[N@@+]1(C)CC[C@](O)(/C=C/c2ccccc2)C(C(=O)/C=C/c2ccccc2)C1.[Br-],1
C[C@H](O)C1C(=O)N2C(C(=O)O)=C(SCCN=CN)C[C@H]12.O,1
Cn1c(=O)oc2ccccc2c1=O,0
COc1cc2c3c(n(CCCN(C)CCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2.Cl,1
Cn1c(=O)nc2n(-c3cc(Cl)ccc3Cl)c3ccccc3nc-2c1=O,1
CCN(CC)CC[C@@H](C)O,0
O=[N+]([O-])c1ccc(O)cc1,0
CCOC(=O)Cc1cnn(C)c1N1C=Nc2ccccc2S1(=O)=O,0
O=C(O)CSc1ccc(NC(=O)Nc2ccccc2F)cc1,0
Cc1cc(=O)[nH]c(NN=Cc2c(Cl)cccc2Cl)n1,0
Fc1ccc(F)c(Nc2ccccc2)c1,0
CC(=O)OCCCC(CCCOC(C)=O)OC(C)=O,0
Cc1nc2c(O)cccc2cc1CO,0
FC(F)(F)c1cccc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,1
CC(=O)O[C@H]1c2ccccc2[C@H]2c3ccccc3[C@@H]1[C@@H]2Cl,0
C[C@H]1[C@@H](OC/C=C/CO[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,1
N#Cc1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC(=O)CCC(=O)O)c1=O,1
N#Cc1cccc(C(F)(F)F)c1,0
O[C@@H](C[n+]1ccccc1)c1ccccc1.[Br-],0
CNc1nc(Cl)ncc1C,0
CCCCC(CCc1ccccn1)C(=O)c1ccccc1,0
c1ccc(-c2oc(-c3ccccc3)c(CN3CCCCC3)c2CN2CCCCC2)cc1,1
CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)[O-])C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O.[Na+],0
Cc1c(CNc2ccc(C(=O)NC(CC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12,1
C=c1c(C(C)=O)c(C)[nH]c1=Cc1[nH]c(-c2ccc[nH]2)cc1OC.Cl,1
Nn1c(=S)[nH]nc(C=Cc2c(O)ccc3ccccc23)c1=O,1
Cn1c(N2CCN(Cc3ccccc3)CC2)nc(-c2ccco2)c(C#N)c1=O,0
COc1c(OC(C)=O)c(OC(C)=O)cc2c1-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2,1
O=[N+]([O-])c1ccc(O[P@@]2(=O)COCCO2)cc1,0
CCCC1SCC(C)(C)NC1=O,0
O=CNc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2,1
O=C(c1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O,0
Nc1ccc2c(c1)Cc1cc(N)c(Cl)cc1-2,0
CN(C)CCC(C(=O)c1ccccc1)c1cccnc1,0
COc1cccc(-c2cc(=O)c3cc(N(C)C)ccc3[nH]2)c1,1
O=C(NC1(N2CCOCC2)CC1)c1ccc(Cl)cc1,0
CCOC(=O)c1c(N2CCOCC2)[nH]c(=O)c(C=Nc2c(Cl)cccc2Cl)c1O,0
CC(=NNC(N)=S)c1ccc(Oc2ccccc2)cc1,1
O=C(O)COc1ccc(-c2ccccc2)cc1,0
COC(=O)C1CCC(=O)N1C(c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1,1
C1CCCCNCCC1,0
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](NCc1ccccc1[N+](=O)[O-])CC2,1
CC1(C)N=C(N)N=C(N)N1c1cccc(CSc2ccccc2)c1,1
C/C1=C/[C@H](C)C[C@H](C)OC(=O)C(C)NC(=O)C(Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)C(C)C1,1
NC(=S)Nc1ccccn1,0
O[C@@]1(C(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C=CCCC1,1
CCN(CC)c1ccc(CNc2cc(C)nc3ccc(OC)cc23)cc1,1
COc1cc(C2c3cc4c(cc3CC3COC(=O)N32)OCO4)cc(OC)c1OC,1
Cc1c2ccccc2c(C)n2c1nc1cc3ccccc3cc12,1
O=C1N=C(Cc2cccc(O)c2)C(=O)N1,0
C[n+]1c2ccccc2n2c3ccccc3c(NCc3ccco3)c(C#N)c21.Cc1ccc(S(=O)(=O)[O-])cc1,1
O=C1NC(=O)C(=Cc2cccnc2)C(=O)N1,0
COc1cc2c(cc1OCCCCCn1c3ccccc3c3ccccc31)N=CC1CCCN1C2=O,1
Cn1cnc2ncnc(Oc3ccc(Br)cc3)c21,0
COc1ccc(-c2cc(C#N)c(NNC(C)=O)[nH]2)cc1,0
CNCC[C@@H](Oc1ccccc1C)c1ccccc1.[Cl-].[H+],0
COc1ccc(C(=O)C2CC2)cc1,0
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,0
O=P(O)(OCC(Br)CBr)OCC(Br)CBr,0
Cc1ccc(-c2csc(-c3c(O)cn(NC(=O)c4ccoc4C)c3N)n2)cc1,0
CCC12C=CCN3CCC4(c5cc(C6(C(=O)OC)CC7CN(CCc8c6[nH]c6ccccc86)CC6CCCC67)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32.COS(=O)(=O)O,1
CCCC(=O)Nc1cc(C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]cc(C)c24)n(COC)c1,1
COc1cc(N)c2ncccc2c1Br,0
CSC(=O)NC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1,0
CNS(=O)(=O)c1ccc2ccccc2c1,0
I.c1ccc([PH](CCCCCCCC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1,1
CN(CCCO)CCCO,0
O=C1c2cccc3cccc(c23)C(=O)N1CCCCCN1CCN(CC/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1,1
[N-]=[N+]=Nc1c(C=O)c(=O)n2c3c(cccc13)CCC2,1
Fc1ccccc1CSc1ncnc2c1ncn2[C@@H]1CCCCO1,0
N#CC(=Cn1c(=O)cc(O)[nH]c1=S)C(N)=O,0
CCCCCCCCC=CC1CCC(CN2CCOCC2)C1=O.Cl,1
CCCCNP(=O)(N1C[C@H]1CC)N1C[C@H]1CC,0
CSc1ccc(NC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1,0
C1=CN2c3c4c(ccc3=C1)=CC=CN4[La+3]213(N2C=CC=c4ccc5c(c42)N1C=CC=5)N1C=CC=c2ccc4c(c21)N3C=CC=4.N#C[S-],1
COc1nc(Cl)c(Cl)c(Cl)n1.COc1nc(Cl)nc(Cl)c1Cl,1
O=C1C2CC[C@H](C2)C1CN1CCOCC1,0
Cc1cc(NCCCCCCCCNc2cc(C)nc3cc(N(C)C)ccc23)c2ccc(N(C)C)cc2n1,1
O=C(NCc1cccs1)c1ccc(OC[C@H]2CCCO2)cc1,0
O=C(O)C(CCc1ccccc1)N1CCOCC1,0
O=c1ssc(Cl)c1-c1ccccc1,0
COc1ccc(/C=C/[N+](=O)[O-])cc1,1
CCCCc1ccc(C(=O)O)nc1,0
CN(CCNC(=O)c1cn(C)c2c1ccc1cc(Cl)ccc12)CCNC(=O)c1cn(C)c2c1ccc1cc(Cl)ccc12,1
Nc1cc(Cl)ccc1-n1c(O)ccc1O,0
Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CC(=O)O)C(=O)O)c(Cl)c3)ccc2n1,1
N=C(N)NS(=O)(=O)c1ccc(N)cc1,0
CC(=O)O[C@@H]1Oc2cc(C)c(C)cc2-c2oc(=O)c(Sc3ccc(C)cc3)cc21,0
CCCCCCN1CC1,0
CCOC(=O)c1ccc(N=Cc2cnc(N)nc2N)cc1,0
N#CC(C#N)=Cc1ccc(C=C2SC3=C(SCCS3)S2)s1,1
Cc1[nH]c(N)nc(=O)c1[N+](=O)[O-],0
CCC(=O)c1cc(O)ccc1O,0
CC(=O)Oc1ccccc1C(=O)O,0
COc1ccc(/C=C/C(=O)OCC(=O)NNC(=O)c2ccccc2)cc1OC,0
CC(=O)OC1=C2C(C)[C@H](OC(=O)C(OC(=O)CCC(=O)O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(OC(C)=O)CO[C@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C.[Na+],1
COc1ccc2oc(S(=O)(=O)N3C[C@@H](CCl)c4ccc(N)cc43)cc2c1,1
C#Cc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1,0
CC(C)C(=O)C=Cc1c(Cl)cccc1Cl,1
CC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2,0
CCN(CC)c1nc(Cl)nc(Nc2ccc3cc(-c4ccccc4)c(=O)oc3c2)n1,0
CSc1ccc2c(c1)C(=O)c1c-2n(CCCN=[N+]=[N-])c(=O)c2cc([N+](=O)[O-])ccc12,1
COC(=O)C1C(=O)C(C(=O)OC)[C@]2(O)C(C(=O)OC)[C@H]1C[C@@H](c1ccc(OC(=O)n3ccnc3)cc1)C2C(=O)OC,1
O=[N+]([O-])C(=C(Cl)SCc1ccccc1)C(Cl)=C(Cl)Br,1
NC(=O)C1(Nc2ccc(Cl)cc2)CCCC1,0
C1CN(CCN2CCOCC2)CCO1,0
OC(CNc1ccnc2cc(Cl)ccc12)CNc1ccnc2cc(Cl)ccc12,1
O=C(OCC(F)([N+](=O)[O-])[N+](=O)[O-])OCC(F)([N+](=O)[O-])[N+](=O)[O-],1
NC(=O)NN=Cc1ccc(O)cc1,0
OB(O)O.c1ccccc1.c1ccccc1,1
CC1([N+](=O)[O-])COC2(CCCCC2)OC1,0
Cc1ccc(S(=O)(=O)NC(=O)N2CCCC2)cc1,0
NC(=S)NN=Cc1nccc2c(C(F)(F)C(F)(F)C(F)(F)F)cccc12,1
N#Cc1c(N/N=C/c2c(Cl)cccc2Cl)nc(N)nc1N1CCOCC1,1
O=C(c1ccc(Cl)cc1)c1ccccc1Cl,0
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2N=C(NCc3ccccc3)CCC[C@]12C,1
COc1ccc2c(c1)O/C(=C\c1ccc(OCC(=O)Nc3nccs3)cc1)C2=O,0
O=C1CC(=O)N(c2ccc(Br)cc2)C1=O,0
Oc1c(N2CCOCC2)cc(-c2cc(N3CCOCC3)c(O)c3ccccc23)c2ccccc12,1
COc1ccc2c(c1)/C(=C\c1c(Cl)nc3sc(C)cn13)C(=O)N2,1
O=C(c1ccccc1)c1nc2ccc(Cl)cc2cc1C(Br)Br,1
COc1cc(NCCCCCN=C(N)N=C(N)NC(C)C)c2ncccc2c1,1
COc1cccc(-n2c(O)c3c(c2O)[C@@H]2CCC[C@H]2c2c-3[nH]c3ccccc23)c1,1
CC1(c2cccc(N)c2)OCCO1,0
CC(=O)Oc1c(Cl)cc(Cl)cc1Cl,0
CCN(CC)c1ccc2c(c1)N=C1N=CC=CN1C2(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1,1
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)COC(=O)c2cccnc2)CC1OC1CC(N)C(O)C(C)O1)C3=O,1
O=C(NNc1ccccc1)Nc1cc(Cl)ccc1Cl,0
CCc1c(CNc2ccc(C(=O)NC(CC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12,1
O=C1/C(=C/c2ccc3c(c2)OCO3)Sc2scc(-c3ccc(O)c(O)c3)[n+]21.[Cl-],1
COc1cccc([C@H]2c3cc4c(cc3O[C@H](O)[C@@H]2C)OCO4)c1OC,1
Oc1csc(=S)n1/N=C/c1ccc(Cl)s1,0
CNC(=O)c1ccccc1CNC(=S)Nc1cccc(C)c1,0
CSc1[nH]c2ncnc(N)c2c1C#N,0
CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(CC(C(=O)NCc1ccccc1)C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCc1ccccc1,1
CCCCN=C(OC1C=CCCC1)SC,0
CC1(C)N=C(N)N=C(N)N1c1ccc(F)c(C(F)(F)F)c1,1
O=S(=O)(Nc1ccc(O)cc1)c1ccccc1,0
Cc1nc2c(O)c(O)c3c4cccc(O)c4n(Cc4ccccc4)c3c2nc1C,1
CC(=O)[O-].Cc1cccc2nc3cccc(C(=O)NCCC[N+](C)(CCCN=C(O)c4cccc5nc6cccc(C)c6nc45)Cc4c([N+](=O)[O-])ncn4C)c3nc12,1
CC(=O)c1ccc(OC(=O)Oc2ccc(C(C)=O)cc2)cc1,0
O=C(CCCSc1nc2ccccc2[nH]1)Nc1nnc(-c2ccccc2)o1,0
NCC(=O)NC(Cc1ccccc1)C(=O)O,0
O=C(NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccccc2)cc1)c1ccccc1,0
Nc1nc(-c2cccc3ccccc23)cc2ccccc12,1
O=C(O)CCCCCCCC(=O)O,0
CCOC(=O)Oc1ccc(C)cc1[N+](=O)[O-],0
N#CC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1,0
COc1cccc([C@H]2c3cc4c(cc3O[C@H](N3CCCCC3)[C@@H]2C)OCO4)c1OC,1
CN(C)c1ccc(/C=c2/c3cc(O)ccc3n3c2cc(-c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F,1
Cc1c(C(=O)NCCCCNC(=O)c2c(C)[n+](C)c3sccn23)n2ccsc2[n+]1C.[I-],0
Oc1[nH]c(O)c2c1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl.c1ccsc1,1
Nc1ccc2c(c1)[C@@H](O)c1ccc(Cl)cc1-2,0
COc1ccc(CC(N)(C(=O)O)c2ccccc2)cc1,0
CNC(=O)Oc1ccc(C)cc1OC,0
O=C(NN=Cc1ccccc1O)c1ccccc1,1
CC(=O)Oc1c2c(c(OC(C)=O)c3c1n(C(C)=O)c1ccccc1n3C(C)=O)n(C(C)=O)c1ccccc1n2C(C)=O,1
CC1=CC2c3c([nH]c4ccccc34)C(c3c[nH]c4ccccc34)C2CC1,1
O=C/C(=C(/Br)I)c1ccccc1,1
CCCCCN(CCCCC)C[C@H](O)c1cc(Cl)ccc1OC.Cl,1
CCN(CC)Cc1cc(Nc2c3ccc(Cl)cc3nc3c(C)cccc23)ccc1O.Cl,1
COc1ccc(-c2cnnc3c(-c4cccc(C(F)(F)F)c4)cnn23)cc1,1
Nc1n[nH]c(=S)s1,0
Cc1c(O)[nH]c(N)nc1=O,0
CCCCCCCCCCCC[C@@H]1N=C(N)N2CCCC2=C1C(=O)OC,1
C(=N/N1CCCCCC1)\c1ccccc1,0
O=C1OC2C(I)C3CC1C2C3,0
O=c1[nH]c(=S)[nH]c(O)c1Cc1ccccc1O,0
CC12CCC3C(CCC4CC(OC(=O)N(CCCl)N=O)CCC43C)C1CCC2=O,1
COc1ccc2c3c([nH]c2c1[N+](=O)[O-])C(C)N(Cc1ccccc1)CC3,1
CCCSc1ncnc2[nH]cnc12,0
Cc1nnc(C)n1N,0
Cc1[nH]c2ccnn2c(=O)c1CCc1ccccc1,0
CC12CCC(=O)CC1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO,0
COc1cc(OC)c2c(=O)cc(-c3ccccc3OCc3ccccc3)oc2c1OC,1
Brc1c[nH]cn1,0
Cc1cc(=O)n(C)[nH]1,0
Cc1nc2c(o1)C(=O)c1ccccc1C2=Nc1ccccc1,1
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O,0
Cc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O,1
CC(=O)/C(=C/N1CCN(C(=O)c2ccco2)C1=S)C(=O)c1ccccc1,1
CC(=O)/C(=C\I)c1ccccc1,1
Cl.Nc1ncnc2c1c(C(O)=NO)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,1
CCOC(=O)C(CC1CCCCC1)C(C)=O,0
O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2,0
O=C(NCCc1ccccc1O)c1cc2c(cc1[N+](=O)[O-])OCO2,0
Nn1cnc2c(ncn2[C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1=O,0
COc1ccc(-c2cncn2-c2cc(OC)c(OC)c(OC)c2)cc1,1
COc1ccc(CC(=S)N2CCOCC2)cc1,0
O=[N+]([O-])c1nccn1C[C@@H](O)CO,0
CCOC1Cc2c(c(O)cc3c2CC[C@@]2(C)C3CC[C@@H]2O)CC1=O,1
NCCCCNCCCN1CC1,1
O=S(=O)(Nc1ncccn1)c1ccc(NO)cc1,0
CCCCCCCCCCCC[C@@H]1CC=CCCCC(=O)O1,0
O=C(CN(C(=O)c1ccccc1)C(=O)c1ccccc1)OCc1ccccc1,0
Cc1cc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-],1
COc1ccc(OC(=O)CC2Cc3cc(OC)c(OC)c(OC)c3-c3ccc(SC)c(=O)cc32)cc1,1
O=c1scc(-c2ccc([N+](=O)[O-])cc2)s1,0
CSc1nc(SC)nc(SC)n1,0
COc1ccc(C#CC(=O)O)c(OC)c1,0
CCSP(=S)(SC)SCC,0
Nc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)c(N)c2)cc1,0
O=C(CCCCC(=O)OC1CS(=O)(=O)CC1Cl)OC1CS(=O)(=O)CC1Cl,0
C[As](C)SC[C@H](COC(=O)C(Cl)c1ccccc1)OC(=O)C(Cl)c1ccccc1,1
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,1
COC(=O)CCCCCC1CCCCC1,0
Cc1ccc(C(SCC(N)C(=O)O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1,1
CC(=NN=C(N)N)C(=O)O,0
Cc1cccc(C)c1NC(=S)N=CC1C(=O)c2ccccc2C1=O,1
Cl.N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1,1
CC(C)COC(=O)COC(=O)OCCOCCOC(=O)OCC(=O)OCC(C)C,0
O=C(NCCNCCNCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12,1
C[C@@H](CN=Cc1ccccc1O)N=Cc1ccccc1O,0
CCOc1ccc2c(O)csc2c1,0
O=C(CC(=O)Nc1ccccc1Cl)NNC(Sc1ccccc1)c1cc(N=Nc2ccc(Br)cc2)ccc1O,1
Clc1cc(Br)c(Cl)cc1Br,0
COC(=O)C1CCCN1C(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(O)c(OC)c1,0
COC(=O)C1=C(OC(=O)c2ccc(Cl)cc2)C(C(=O)OC)[C@@H]2C[C@@H](c3ccccc3C(F)(F)F)C(C(=O)OC)[C@@]1(O)C2C(=O)OC,1
Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O,0
Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCn3ccnc3[N+](=O)[O-])c12,1
CN(C)c1ccc(-c2cc(-c3ccc(Nc4nc(Nc5ccc(Cl)cc5)nc(Nc5ccc(Cl)cc5)n4)cc3)no2)cc1,1
O=C1NC(=O)C(=Cc2ccccc2[N+](=O)[O-])C(=O)N1,0
Cn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O,1
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2.Cl,0
Cc1noc(N=C2CC(=O)C(=O)c3ccccc32)c1C,1
Br.O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O,1
Cc1cc2ccccc2nc1-c1ccccc1F,0
O=C1CCCCO1,0
COc1cc(N(C)C)c(OC)cc1/C=C/c1ccnc2ccccc12,1
O=C1/C(=C\c2ccccc2)CN(C(=O)OCC(Cl)(Cl)Cl)C/C1=C\c1ccccc1,1
C=C1C[C@@](COc2ccc3c(C)c(C)c(=O)oc3c2C)(c2ccccc2)OC1=O,1
O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)OC2=O,0
COc1ccc2nc(C)cc(Sc3nc4ccccc4s3)c2c1,1
Cc1ccc(Cl)c(S(N)(=O)=O)c1,0
c1ccc2c(c1)Nc1c3ccccc3nc3cccc-2c13,1
N#CCCP(CCC#N)c1ccccc1,0
Cc1cc(C)nc(N=Cc2ccccc2O)c1,0
Oc1c(OCc2nnc(CCCCCCCCc3nnc(COc4ccc5ccccc5c4O)n3Nc3ccccc3)n2Nc2ccccc2)ccc2ccccc12,1
CC(C)NC[C@@H](O)COc1cccc2ccccc12.[Cl-].[H+],0
COC(=O)C1CCCC2(C1)OCCO2,0
C/C=C(\CC)C1(CCC)C(=O)NC(=S)NC1=O,0
CN(C)CCNc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12.Cl,1
ClCc1cccc(Cn2cnc3ncnc(Cl)c32)c1,1
C[C@]1([N+](=O)[O-])CO[P@@](=O)(Nc2cccc(Br)c2)OC1,0
NC(=O)NCNC(N)=O,0
CCOC(=O)C(C(=O)OCC)[C@@H](C)CC,0
Cc1ccc(CNc2ncnc3[nH]ncc23)cc1,0
CC(=O)O.C[C@@]12CC[C@@]3(C1)[C@H](CC2=O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@@](C)(CO)CCC[C@@]13C,1
CCCCC[C@H](/C=C/[C@@H]1CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C)OCOCCOC,1
Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3nc12,1
COCC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C#N,0
O=[N+]([O-])c1ccc(N=Nc2c(O)[nH]c3ccc(Br)cc23)c([N+](=O)[O-])c1,1
COc1ccc2nc3c([N+](=O)[O-])ccc4c3c(c2c1)NCCN4C,1
CCOC(=O)N1CCc2c(c(C)c(C)c3c(O)c4ccccc4c(O)c23)C1,1
N#Cc1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12,1
Cc1cc(=O)[nH]c(NNC(C#N)c2c(O)ccc3ccccc23)n1,1
N=C(NOC(=O)c1ccccc1)C(Cc1ccccc1)C(=O)NOC(=O)c1ccccc1,1
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)/C(=C\CO)CC[C@@H]12,0
C[C@]12CCCC[C@@H]1C(C(N)=O)C(=O)O2,0
COc1ccccc1/C=N/N=C(N)N/N=C/c1ccccc1OC,1
C=c1c(=Cc2oc3ccc(Cl)cc3c2O)c(=O)n(-c2ccccc2)n1C,0
C=C(C)C=Cc1c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(O)c2ccccc2c1O,1
O=C(O)CC(C(=O)O)=C(c1ccccc1)c1ccccc1,0
Nc1nnnn1-c1cccc([N+](=O)[O-])c1,0
COc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1,1
Cc1ccc(C)n1CCN1CCNCC1,0
O=c1cc(-c2ccccc2)oc2cccc(O)c12,0
CC(=O)Oc1cc2c[n+](C)c3c4cc(OC(C)=O)c(OC(C)=O)cc4ccc3c2cc1OC(C)=O.O=S(=O)([O-])F,1
Cc1c(Cl)nc(Cl)nc1Cl,1
CCSC(=O)N1c2ccc(OC)cc2C=C[C@H]1C#N,1
Cc1cccc(C(=O)O)n1,0
CN(Cc1cc(Cl)cc(Cl)c1)CC(C(=O)c1ccccc1)c1ccccc1,1
NCC(=O)Nc1ccc(O)cc1,0
CN=C(NC)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=NC)NC)cc3)c(Cl)c2)cc1.Cl,0
COc1ccccc1C=C1C(=O)NC(=S)NC1=O,0
O=S(=O)(O)c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)cc(S(=O)(=O)O)cc2c1,0
CC1Cc2ccccc2O1,0
C=CCOCCN(CC)CC,0
O=C(NCc1ccccc1F)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1,0
COc1ccc(C2C(C(C)=O)=C(C)N=C(C)C2C(C)=O)cc1,0
Oc1cc(F)cc2cccnc12,1
C=C(C)C/N=C/[C@]1(C)CCC(C)=CO1,0
CCc1nc(N)nc(N)c1-c1ccc([N+](=O)[O-])c(Cl)c1,1
CCN(CC)Cn1nc2n(C)c(=O)c(C#N)c(-c3ccccc3)n2c1=S,0
COc1cc2[nH]c(Cc3ccc(C)cc3)nc(=O)c2cc1OC,0
O=C(Oc1ccc(CCN2CCCCC2)cc1)c1ccc([N+](=O)[O-])cc1,0
O=C1C(=Cc2cccc(Br)c2)CSCC1=Cc1cccc(Br)c1,1
O=C1C=CC(=O)c2ncccc21,1
O=C(CC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1,1
CC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)C(=O)c1ccccc1,0
C=C1C(=O)O[C@@H]2C[C@@H](C)C3=CCC(=O)[C@@]3(C)[C@@H](OC(=O)CC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)C4=CCC(=O)[C@]43C)[C@H]12,1
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6nc(C)cc(C)n6)cc5)c5ccccc5nc34)cc2)n1,1
O=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccccc1,1
COc1ccc(/C=C2\CC[C@H](C)C3=C(c4ccc(OC)c(OC)c4)C(C#N)C(=N)O[C@H]32)cc1OC,1
O=C1CN(Cc2ccc3c(c2)OCO3)NO1,0
O=C(/C=C/c1ccsc1)c1ccccc1,1
O=[N+]([O-])c1ccc(CI)cc1,1
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](NCc1ccc(F)cc1)CC2,1
Cc1ccc(N)cc1[As]=[As]c1cc(N)ccc1C,1
CCCC[Sn+2]CCCC.O=C([O-])CN=Cc1ccccc1[O-],1
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,0
CC(C)C1CCCCC1C1CCCCC1,0
CCCCCCCCCCCCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CNC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1NC(=O)Nc1ccc(C(=O)OCC)cc1,1
Cc1cc(O)c(C(C)C)cc1N=Cc1ccccc1O,1
CC(C)CC(C)OC(C[N+](=O)[O-])C(Cl)(Cl)Cl,0
COc1cc(C2c3cc4c(cc3OC3(OC)COC(=O)C23)OCO4)cc(OC)c1OC(C)=O,1
CCSc1nc(=O)cc(N)[nH]1,0
COc1ccc2nc3cccc(C(=O)NCCN(C)C)c3nc2c1.Cl,1
CN(C)Cc1cccc(-c2ccccc2)c1O,0
CC(C)(C)Sc1nnc(SC(C)(C)C)c2c(=O)[nH]nc(SC(C)(C)C)c12,1
O=C(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C1CCCN1C(=O)OCc1ccccc1,1
O=C(NCCNC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1,0
COc1cccc(-c2nc(-c3ccc(N)cc3)co2)c1,0
O=C(CC(=O)C(F)(F)F)c1ccccc1.O=C([CH-]C(=O)C(F)(F)F)c1ccccc1.O=C([CH-]C(=O)C(F)(F)F)c1ccccc1.O=C([CH-]C(=O)C(F)(F)F)c1ccccc1.[Eu+3].c1ccncc1,1
COc1ncnc(NS(=O)(=O)c2ccc(/N=C3\C(=O)N(CN4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@@H]4C)c4ccc(Cl)cc43)cc2)c1OC,1
COc1ccc(-c2cc(=O)c3cc(C)cnc3[nH]2)cc1,1
Cc1c(C)n(-c2ccccc2)c2nc(S(C)(=O)=O)nc(S(C)(=O)=O)c12,1
CN(C)CCNc1ccc([N+](=O)[O-])c2nc3ccccc3c(N)c12,1
O=C(OCc1ccccc1)c1ccccc1O,0
CN(CCNC(=O)c1cn(C)c2c1ccc1ccccc12)CCNC(=O)c1cn(C)c2c1ccc1ccccc12,1
Cc1cnc2[nH]c(-c3ccccc3)cc(=O)c2c1,1
COC(=O)c1ccc(Cl)cc1,0
O=C1CS[C@@H](/C=C/c2ccccc2)N1c1nnc(Cn2cnnc2)o1,0
C1CCC2=NCCCN2CC1,0
O=C(O)c1ccc(NN=Cc2cc(=O)[nH]c(=O)[nH]2)cc1,0
CCN(CC)Cc1cc(NC(C)=O)ccc1O,0
COc1cc(C2c3cc4c(cc3C(NC(=O)c3ccc(N)cc3)C3COC(=O)C23)OCO4)cc(OC)c1O,1
COC(=O)C1=C(OC)CC(=O)C2CCCC[C@H]12,0
Cc1ccc(NCCN(C)C)c2c(=O)c3ccccc3sc12,1
N=C(N)NN=CCC=NN=C(N)N.O=S(=O)(O)O,0
CN[C@H](C)[C@@H](O)c1ccccc1.C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1OC(=O)c1ccccc1C(=O)O,0
COC(=O)c1cnc(N)s1,0
CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cc12,0
O=C(Cc1ccccc1)NN=C1CCCC1,0
CN(CCNC(=O)c1[nH]nc2c1ccc1ccccc12)CCNC(=O)c1[nH]nc2c1ccc1ccccc12,1
CCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O,1
Cc1cc(SCc2ccccc2Cl)nc(N)n1,0
CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,1
CN(C)CCCN1CCC2(CCC(C(C)(C)C)CC2)CC1.Cl,1
COc1ccc(-c2cc(-c3cccn3C)c(C#N)c(=O)n2Cc2ccccc2)cc1OC,0
CCCc1cn2c(/C=N/N=C(N)N)c(-c3ccc([N+](=O)[O-])cc3)nc2s1.Cl,1
CC(=NO)c1cccc(Nc2nc3ccccc3c3[nH]c4ccccc4c23)c1,1
COC(=O)C1C(=O)C(C(=O)OC)[C@]2(O)C(C(=O)OC)[C@H]1C[C@@H](c1ccccc1Cl)C2C(=O)OC,1
Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,1
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@]2(O)CNC(=O)C=Cc1ccc(O)c(O)c1,1
N#CCCNN,0
CCCCCCCCCCCCCCCCN1C[C@@H]2CCCC[C@H]2C1.Cl,1
COc1ccc2nc3c([N+](=O)[O-])ccc4c3c(c2c1)N=CN4CCCN(C)C.Cl,1
Cl.O=C(NCCCCCN1CCC2(CCCCC2)CC1)C(C1CCCCC1)C1CCCCC1,1
C/C=C\C(=O)OCCCCCCCCCCCC,0
C=C1CCC[C@H]2[C@](C)(CC3=C(Cl)C(=O)C=C(OC)C3=O)[C@@H](C)CC[C@]12C,1
O=C(N/N=C/c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1,0
CCOC(=O)CC1=CCc2c1ccc(OC)c2OC,0
Brc1ccc([IH]c2ccc(Br)cc2)cc1,1
CCCCCN(CCCCC)C(=O)C(C)C,0
CSc1cccc(N[P@]2(=O)OC[C@](C)([N+](=O)[O-])CO2)c1,0
IC[C@H]1CC[C@H](CI)CC1,0
Nc1nc(Cl)cc(NCCCCCCCCCCCCNc2cc(Cl)nc(N)n2)n1,1
O=C(O[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1ccc(NCc2cc(O)ccc2O)cc1,1
Nc1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)ccc3c2)cc1,0
Nc1nc(C=Cc2ccc([N+](=O)[O-])o2)nc(N2CCN(c3ccccc3)CC2)n1,1
COc1cc(-c2nc3ccccc3s2)ccc1OCCCCOc1cc2c(cc1OC)C(=O)N1CCCC1C=N2,1
N#CCCN(Cc1cccnc1)CN1C(=O)c2ccccc2C1=O,0
CCCC[Sn+2]CCCC.CCCC[Sn+2]CCCC.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.[O-2],1
Cc1cccc(N2CCC3(CC2)C(=O)NC(=O)NC3=O)c1,0
COc1cc(-c2cc(-c3ccc(N(C)C)cc3)nc(N3CCOCC3)c2C#N)cc(OC)c1OC,1
COC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1N/N=C/c1ccc(Cl)cc1,0
O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1cc2ccccc2cc1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,0
CCCCCOc1ccc(C(=O)/C(Br)=C/C(=O)O)cc1,0
CC12CCC3C(CCC4Nc5c(cnn5-c5ccc(F)cc5)CC43C)C1CCC2O,1
CCCCCc1cc2cc3c(c(O)c2c(=O)[nH]1)[C@@]1(CCC3)C(=O)C2=C(C(=O)c3c(O)c(OC)cc(O)c3C2=O)C1=O,1
N#CN=C(N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1,1
CCOC(=O)Oc1ccc([N+](=O)[O-])c(C=O)c1,0
CC(=O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C,0
CC(=O)CC(=O)N1CCc2ccccc21,0
CC(C)CN1CCC(=O)NC1=O,0
NCC(=O)NCC(=O)NC1(C(=O)O)CCCC1,0
Cc1ccc2c(c1)C(=O)c1c-2n(CCCN)c(=O)c2cc([N+](=O)[O-])ccc12.Cl,1
CCOC(=O)Oc1ccc2c(c1)c(=O)c1c(NCCCN(CC)CC)ccc3nnn2c31,1
COc1cc2c(cc1O)C(C)C(c1ccc(OC)c(OC)c1)O2,1
O=C(O)C(c1ccccc1)C1(O)CCCCC1,0
OC([C@H]1OCOC[C@H]1O)[C@H]1OCOC[C@H]1O,0
ON=C(CN1CCCCC1)c1ccccc1,0
[F-].[F-].c1ccc([Sn+2]c2ccccc2)cc1,1
Cn1cnc2c(SCc3ccccc3)ncnc21,0
S=c1[nH]nc(SCc2ccccc2)c2[nH]cnc12,0
CCC[C@@H]1CCCCN1C(=O)OC,0
C=CCNC(=S)Nc1ccc(OC(=O)Nc2ccc(Cl)c(Cl)c2)cc1,0
O=C1CC(=NCCCNCCO)C(=O)c2c1c(O)c1ccccc1c2O,1
CCCCNC1=CC(=O)C(NCCCC)=CC1=O,0
Cc1c2ccc3ccccc3c2c[n+]2ccccc12.[Cl-],1
COc1ccc(C2OC(=O)c3ccc4ccccc4c32)c(C)c1,1
Cl.Fc1cccc(CNCCCl)c1,0
NC(=O)c1c(NC(=O)COC(=O)C2COc3ccccc3O2)sc2c1CCCC2,0
CC1(C)Oc2cc3oc(=O)ccc3c3c2[C@@H]2[C@@H](O)[C@@](C)(CC[C@@H]21)O3,0
Brc1csc2ncccc12,0
CC1(C)N=c2cc3c(cc2N1c1ccc(Cl)cc1)=Nc1ccccc1N3c1ccc(Cl)cc1,1
COc1ccc(C=Cc2ccnc3ccccc23)c(OC)c1,1
CCOC(=O)N1CCN(c2ccc(C)cc2)CC1,0
O=c1[nH]c2cc(-c3ccccc3)nn2c2ccccc12,0
C[C@H]1CC[C@@]2(C)O[C@@H]1O[C@@H]2CN,0
CC(C)CNc1ncnc2[nH]nnc12,0
Cc1cc(O)c(C(C)C)cc1N=C1C=CCc2ccccc21,0
Nc1ccc(NC(=O)c2cccc(N)c2)cc1,0
COc1cc(NCC[C@@H]2CCCCN2)c2ncccc2c1OC.I,1
CCOC(=O)C(C#N)C(=N)C1C(=O)O[C@@H]2CCCC[C@@H]12,0
NC(=O)CC(NC(=O)CCl)C(=O)O,0
O=C(OC1CCC2CCCC1C2=O)c1ccc([N+](=O)[O-])cc1,0
CCOC(=O)c1c(O)c(O)n(C2CCCCC2)c1C(=O)OCC,0
NC1=NC(=O)C[C@H](c2ccccc2)N1,0
Br.CN(C)CCNC(=O)c1cccc2ccc(-c3ccc(O)cc3)nc12,1
C[C@@H](O)c1cccc(NCc2c3ccccc3c(=O)n3c2oc2ccccc23)c1,1
Cc1c[n+]([O-])ccc1[N+](=O)[O-],0
C=Cc1nc2c(Cl)ncnc2n1Cc1ccccc1,1
O=C(/N=C1\SCCN1C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,0
N#CCN1CCCCCC1,0
CCn1c(=S)[nH]c2c(=O)n(C)c(=O)n(C)c21,0
CSc1nc(=O)c(Nc2ccccc2)c(O)[nH]1,0
O=C1SCCN1/N=C/c1ccc([N+](=O)[O-])o1,0
O=C(O)c1ccc([Hg]Sc2ncnc3[nH]cnc23)cc1,1
CCOC(=O)/C=C(\C(=O)OCC)n1cc(C)c(=O)[nH]c1=O,1
COC(=O)c1cc2c(o1)-c1nccc3c1c(nc1ccccc13)C2=O,1
COc1ccc(C(=O)C=Cc2ccc(O)c(O)c2)c(OC)c1,1
CC[C@H](C#N)NC1CCN(Cc2ccccc2)CC1,0
[O-][n+]1onc2ccccc21,0
OCCSCSCCO,0
CC(=NNC(=[Se])N1CC2CCC(CC2)C1)c1ccccn1,1
COc1ccc(N[C@H]2Oc3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2C)OCO4)cc1,1
COn1nnc2c(Cl)c3[nH]ccc(=O)c3cc21,0
COc1cc([C@@H]2c3cc4c(cc3[C@@H](/N=C/c3ccc(C(=O)O[C@H]5C[C@H]6OC[C@@]6(OC(C)=O)[C@H]6[C@H](OC(=O)c7ccccc7)[C@]7(O)C[C@H](OC(=O)C(OC(=O)c8ccc(/C=N/[C@@H]9c%10cc%11c(cc%10[C@@H](c%10cc(OC)c(O)c(OC)c%10)C%10C(=O)OC[C@@H]%109)OCO%11)cc8)[C@@H](NC(=O)c8ccccc8)c8ccccc8)C(C)=C(C(OC(C)=O)C(=O)[C@]56C)C7(C)C)cc3)[C@H]3COC(=O)C23)OCO4)cc(C)c1O,1
O=[N+]([O-])c1cccc2cnccc12,0
CC(C)(C)C1=CC(=C2C=Cc3ccccc3O2)C=C(C(C)(C)C)C1=O,1
FC(F)(F)c1cccc(N2NC(=S)N3C=CC=C[C@@H]32)c1,0
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,1
O=[N+]([O-])c1ccccc1[C@@H](O)Cc1ccccn1,0
CCCCCCCCCCN=C(N)c1ccc(N2CCN(c3ccc(C(=N)NCCCCCCCCCC)cc3)CC2)cc1.Cl,1
CCC(=O)c1ccc(O)cc1,0
CC(=O)Nc1cc([N+](=O)[O-])ccc1OCc1ccccc1,0
Cc1cnc(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@H]2C)c2c1Oc1c(C)c(O)c(N)c(=C(O)N=C3C(=O)NC(C(C)C)C(=O)N4CCCC4C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]3C)c1=N2,1
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nn2c3ccccc3c3ccccc32)c([N+](=O)[O-])c1,1
O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0
O=C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,0
C=C1C[C@](Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(Br)cc2)OC1=O,1
CCOC(=O)C1(C(=O)OCC)C(C(=O)c2ccccc2)[C@@H]1c1ccccc1,0
O=C(O)CSCSCC(=O)O,0
CC1C(C)N(C(=O)CCl)c2ccccc2N1C(=O)CCl,1
Cn1c(=O)c2[nH]c([C@@H]3CC=CCC3)nc2n(C)c1=O,0
CCN(CC)CC.O=C(Nc1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0
Nc1c[nH]c(=S)s1,0
COCCCn1cc(O)c(-c2nc(-c3ccc(C)cc3)cs2)c1N,0
CCN(CC)C(=O)CSc1ccc(Cl)nn1,0
Nc1nc(Cl)c(N=Nc2ccc(Cl)cc2)c(NC[C@]2(CO)C[C@@H](OCc3ccccc3)C2)n1,1
CCCC(=O)C(CC)C(=O)Nc1ccccc1,0
O=C1CC(=Nc2cccc(C(=O)O)c2)c2ccccc2C1=O,0
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3[nH]ncc3C[C@@H]12,1
CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1.Cl,1
CCN(CC)CCNc1c(OC)cc(C)c2sc3ccccc3c(=O)c12.O=C(O)/C=C/C(=O)O,1
COc1ccc(Cn2c3c(cc(OC(C)=O)c2=O)Cc2ccccc2-3)cc1,1
O=c1[nH]nnc2c1ncn2C1OC(CO)C(O)C1O,1
CC(=O)N(CC(C)C)N=O,0
Cc1ccc(CN2CCC3CCC(C3)C2)c(O)c1,0
O=C(C=Cc1ccccc1O)C=Cc1ccccc1O.[Na+],1
Nc1ccnc2cc(Cl)ccc12,0
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,1
COc1cc2c3c(n(C)c(=O)c2cc1OC)-c1cc2c(cc1/C3=C/[C@H](N)CCCCN)OCO2,1
O=C(/C=C/c1ccccn1)c1ccccc1O,1
CCN(CC)CCOC(=O)C(=Cc1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1,1
CC1(C)COC(=S)N1CCC#N,0
CCn1c(-c2ccc(Br)cc2)cc(-c2cccn2C)c(C#N)c1=O,0
Cl.c1ccc(CSC2=NCCN2)cc1,0
CC12CC(C#N)CCC1O2,0
Cn1c(=O)[nH]c(=O)c2[nH]c(CO)nc21,0
[N-]=[N+]=CC(=O)CCC(=O)C=[N+]=[N-],0
Cc1cc(O)ccc1[N+](=O)[O-],0
CCN(CC)Cc1cc(N)ccc1O.Cl,0
COc1cc([C@@H]2C[C@@](C)(Nc3ccccc3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC,1
CCOC(=O)CN1CC(C)(C)N(CC(=O)OCC)CC1(C)C,0
O=C(c1ccc(O)c(Br)c1)c1cc(Br)ccc1O,0
CC(C)[C@@H]1C=C2CC[C@H]3[C@](C)(CN)CCC[C@]3(C)[C@H]2CC1,1
COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1,1
O[C@H](c1cccnc1Cl)c1nc2ccccc2c2ccnc(Cl)c12,1
CCC(C)n1c(C)cc(=O)n1C(C)CC,0
Cc1ccc(S(=O)(=O)Nc2c(C)cc([N+](=O)[O-])cc2C)cc1,0
NCCCN1CCCC1=O,0
COc1cc(C(=O)NN=C2c3ccccc3-c3ccccc32)cc(OC)c1OC,1
COc1ccc(-c2nc3ncccn3c2-c2ccc(SC)cc2)cc1,1
CCCCN(CCO)C(=O)c1ccc([N+](=O)[O-])cc1,0
CCOC(=O)C(=Cc1ccccn1)C(C)=O,0
N=C1C(=O)c2c(O)ccc(O)c2C(=O)C1Cl,1
CNC1(C(N)=O)CCN(Cc2ccccc2)CC1,0
Clc1cccc(N=C2NCCS2)c1,0
Cc1cc(C)c(C)c(C(O)(C(=O)O)c2ccccc2)c1,0
O=C(COC(=O)c1ccc(Br)o1)Nc1nc(-c2ccccc2)cs1,0
COc1ccc2c(c1)CCCC2=O,0
O=C(Nc1ccccn1)C1C(C(=O)O)[C@H]2C=C[C@@H]1O2,0
CC(=O)[O-].CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1,1
CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.[Cl-].[H+],0
CCOC(=O)c1c(O)c(O)n(C2CCCCC2)c1C(=O)OCC,0
CN(C)CCNC(=O)c1cccnc1Nc1cc2ccccc2cc1C(=O)O,0
CCOc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1,1
O=C1CCCc2cc3c(cc21)CCCC3,0
CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C)c(C)n2)cc1,0
CN1COc2ccc3ccccc3c2C1.Cl,0
COC1OC(C(O)C(O)CO)C(O)C(O)C1O,0
Nc1ccc(C(=O)OCCCN(C2CCCCC2)C2CCCCC2)cc1,0
Cc1sc2nc3c4ccccc4c(NCCCN(C)C)nn3c(=O)c2c1C,1
CCC1CCCCN1C(=S)NN=C(C)c1ccccn1,1
OCc1cn(Cc2ccccc2)c2ccccc12,1
NC(CSC1(c2cccc3ccccc23)c2ccccc2-c2ccccc21)C(=O)O,0
CCCCOS(=O)(=O)c1ccccc1,0
CCCCn1cnc2c(SCc3ccccc3F)nc(N)nc21,0
CN(C)CCN=C(O)c1cccc2nc3ccc4cccnc4c3nc12.Cl,1
COc1ccccc1[C@H]1Nn2c(nc3ccccc3c2=O)N1c1ccc(C)cc1,1
O=C1CC[C@@]2(C[C@H](CI)OC2=O)O1,0
O=C1OCc2ccc([N+](=O)[O-])cc21,0
C[C@@H]1CCCN1c1ccnc2cc(Cl)ccc12,0
Cc1cccc2[nH]c(=S)[nH]c12,0
O=C(CCCCn1ccc(=O)[nH]c1=O)Nc1ccc(O)c(C(=O)O)c1,0
Cc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1C,0
COc1ccc(Cc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1OC,0
CC1C=C(Cc2ccc(O)c(O)c2)C(=O)C(=Cc2ccc(O)c(O)c2)C1,1
O=C1Nc2ccccc2/C1=C\c1c(-c2ccccc2)nc2sccn12,1
O=C1NOCC1N=Cc1cc(Cl)ccc1O,0
COC(=O)CC(=O)c1cccc([N+](=O)[O-])c1,0
c1ccc(-c2cc(-c3ccccc3)on2)cc1,0
Cc1ccc(C)c(C(=O)N(CCCl)CCCl)c1,0
CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1.O=S(=O)(O)O,0
Cl.Nc1ncnc(Nc2ccccc2)n1,0
CCC(CC)c1nc(Nc2cccc(OC)c2)c2ccccc2n1,1
CC[C@@H]1CN1P(=O)([C@H](C)CC)N1C[C@H]1CC,0
O=C1C(=Cc2ccccc2[N+](=O)[O-])Cc2ccccc21,1
Cc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2)[nH]1,0
C[C@@H]1CN1P(=O)(Oc1ccc2ccccc2c1)N1C[C@H]1C,0
CNC1(C)C2CCC(C2)C1(C)C.[Cl-].[H+],0
CNc1cccnc1C=NNC(N)=S,1
CN(N=O)c1ccc(/C=C2\C=Cc3ccccc32)cc1,0
COc1ccc2c(c1)C(=O)c1c-2c(NCCN(C)C)nc2ccccc12,1
OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1,1
CCC(=O)O[C@H]1CCn2c1nc1c2C(=O)C(C)C(=NC(C)=O)C1=N,1
SCCCCCCCCCCS,0
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC(=O)C3[C@@H]2CC[C@]2(C)[C@H](OC(C)=O)CC[C@@H]32)C1,0
OC[C@@H]1O[C@H](n2cnc3c(SCc4ccccc4)[nH]c(=NO)nc32)[C@@H](O)[C@H]1O,0
Cc1nc(NCCCN2CCOCC2)c2cnn(-c3ccccc3)c2n1,0
Cc1cc(C(=O)NN)no1,0
COC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)CC3CCl,1
Cc1ccc(-c2cn3ccc(N)nc3n2)cc1,0
CC1(c2ccc(Cl)cc2)NC(=O)NC1=O,0
CC1(CCO)C(=O)NC(=S)NC1=O,0
c1ccc(CCc2cccnc2)cc1,0
Clc1cccc(N=C2CCCCC2)c1,0
CC(=O)OC[C@H]1O[C@@H](n2c(-c3cccs3)c3c(c(C#N)c2=S)-c2ccccc2CC3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,1
Cc1c(Cc2ccccc2)c(=O)[nH]c(=O)n1C,0
Cc1ccc(N=Nc2c(C)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=O)cc1S(=O)(=O)Nc1ccccc1.[Na+],0
CSC(=O)/C=C1\SS/C(=C\C(=O)SC)S1,1
CCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1)S(C)(=O)=O,1
CC(=O)Nc1ncc(Sc2ccc([N+](=O)[O-])cc2)s1,0
Clc1ccc2nnc3c4cccnc4[nH]c3c2c1,0
Nc1ccc(S(=O)(=O)NCCO)cc1[N+](=O)[O-],0
CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1,1
CCCCCC[C@@H]1CCCCN1[C@@H](c1ccccc1)[C@@H](O)c1ccccc1.Cl,1
CCOC(=O)C(C#N)(Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1,0
COc1ccc(CNc2cc(OC)c(OC)c(OC)c2)cc1,1
Oc1[nH]c(O)c2c1[C@@H]1C=C[C@H]2C1,0
COc1cc2c(cc1O)C(C)[C@@H](c1ccccc1OC)O2,1
N#Cc1c(-c2ccco2)[nH]c(SC[C@H](O)CN2CCOCC2)nc1=O,0
C.C.[C-]1=CC=c2ccc3c(c2[N-]1)[N-]C=[C-]C=3.[Pd+4],1
COc1cc(/C=N/Nc2nnc3c4ccccc4c4ncccc4c3n2)cc(OC)c1OC,1
N#CC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,0
CC(=O)O[C@@H]1C[C@@H](O)[C@@]23CO[C@H](O[Ac])[C@]1(C)[C@H]2C[C@@H](O)[C@]1(C)C3C(=O)C(O[Ac])[C@@]2(C)[C@@H](c3ccoc3)C[C@@H]3O[C@]312,1
Cc1ccc(S(=O)(=O)NC(=O)ON=Cc2ccc3c(c2)OCO3)cc1,0
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0
Cc1c[n+]2c3ccccc3c3ccccc3c2s1.[O-][Cl+3]([O-])([O-])[O-],1
CCCCCN(CCCCC)C[C@H](O)c1cc2c(c3ccccc13)CCCC2.Cl,1
O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccccc1F,0
Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1CN1CCOCC1,0
CCN(CC)C(C)(C)COC(=O)c1ccc(N)cc1,0
O=C(C(Cl)Cl)N1C[C@H]2CC[C@H](CC2)C1,0
O=CN1CCCCC1,0
CC(C)(C)Cc1cssc1=S,0
O=CC=CC=CC=Cc1ccccc1,0
CCCCCC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21,1
CCOC(=O)c1cc2/c(=C\c3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C.O=S(=O)([O-])C(F)(F)F,1
NCCN=C1CC(=O)c2nc3ccccc3c3ccnc1c23.O=C(O)C(F)(F)F,1
COc1cc([C@@H](C[N+](=O)[O-])SC(C)=O)ccc1OCc1ccccc1,1
CC(C)N(C(=O)CSc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1)c1ccccc1,0
Oc1ccc(C=NNC(=S)Nc2cccnc2)nc1,1
CCOc1ncc([N+](=O)[O-])c(OCC)n1,0
Cc1cccc(Cc2ccc(Cl)cc2)c1O,0
CC1CN1P(=O)(Oc1ccccc1)N1CC1C,0
CCN(CC)CC(C)(C)C(=O)/C=C/c1cccc(/C=C/C(=O)C(C)(C)CN(CC)CC)c1,1
CC(C(N)=O)N1CCN(c2ccccc2)CC1,0
O=C(N/N=C/c1ccc(Cl)cc1)c1cccnc1,0
Cc1sc(=S)n(-c2ccc(Cl)cc2)c1O,0
CCC(C)CC(N)O,0
O=C(CCCC1CCCCC1)OC1CCCC1,0
Cl.c1ccc(CCc2cccc3ccccc23)nc1,0
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1,0
CSc1ccnc(N)n1,0
CCOC(=O)C1Cc2c(cc3c4c(cccc24)N(C(C)=O)C3)N(C)C1,1
COc1cc2c(cc1OCCCNC(=O)c1cc3ccccc3[nH]1)N=CC1CCCN1C2=O,1
Cc1cc(Cl)ccc1Nc1nc(C(F)(F)F)ccc1C(=O)NN=Cc1cccc(O)c1,1
Cc1nn(-c2nc3ccccc3s2)c(C)c1Oc1ccccc1O,1
COc1ccc(OC)c2cc3ccccc3cc12,0
OCCCc1ccccc1,0
CC1=C(c2ccccc2)C=NNCC1=O,0
COc1cccc2c(O)c3c(c(N)c12)C(=O)C1=C(C[C@@](O)(C(C)=O)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@@H](C)O1)C3=O.Cl,1
CC(C)CNNCC(C)C,0
Nc1ccccc1C=C1Cc2ccccc2C1=O,0
CCOC(=O)c1ccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1,0
CCCCC[C@@H]1Cc2cc(O)c(C(=O)O)c3c2[C@H](C[C@@]2(CCCO2)O3)O1,0
O=C(O)COc1ccc(-c2ccc(Br)cc2)cc1,0
CCC(=O)OC(C)COc1ccc(C(C)(C)C)cc1,0
Cc1cc(=O)c(C=NC(N)=S)c(O)o1,0
CSc1c(C#N)c(=N)nc2c3c(N)n4c(nc3nn12)sc1cc(Cl)c(Cl)cc14,0
O=C(c1ccc2ccccc2c1)c1c(C(F)(F)F)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-],1
CN1C/C(=C\c2ccccc2[N+](=O)[O-])C(=O)/C(=C/c2ccccc2[N+](=O)[O-])C1,1
O=C1CCC=CC1C[N+](=O)[O-],0
CC(C)C(NC(=O)C(C(C)C)N(Cc1ccccc1)Cc1ccccc1)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N(C)C(C)C(=O)NCc1ccc(F)cc1)C(C)C,1
CCCCCCNC(=O)C(C)O,0
O=[N+]([O-])c1ccc(N(CCO)CCO)c2c1no[n+]2[O-],1
CC1=C[C@H]2c3c([nH]c4ccccc34)[C@H](c3c[nH]c4ccccc34)[C@H]2CC1,1
COC(=O)C(Cc1c[nH]cn1)N=C(c1ccccc1)c1ccccc1,0
CC(=O)O.CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1,0
Nc1ccc(S(=O)(=O)O)c2ccccc12.[Na+],0
CCOC(=O)C1CCCC12Nc1cccc3cccc(c13)N2,0
CN(CCCNC(=O)c1cn(C)c2c1Cc1ccccc1-2)CCCNC(=O)c1cn(C)c2c1Cc1ccccc1-2,1
O=[N+]([O-])c1cccc2cc(Br)cnc12,0
Oc1[nH]c2ccccc2c1N=NC(=S)Nc1ccccc1Cl,1
N#Cc1cc2c(cc1Cl)Sc1nnc(Nc3ccccc3)n1S2(=O)=O,1
O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,0
CN(C)CCCn1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21.Cl,1
CN(C)CCOC(=O)COc1ccc(Cl)cc1,0
Cc1ccc(N(CCCc2ccccc2)CCCc2ccccc2)cc1,0
C=C(C)CC1(CC)C(=O)NC(=S)NC1=O,0
O=C(O)C1OC1(c1ccccc1Cl)c1ccccc1Cl,0
Cc1ccc2c(c1)C(=O)/C(=C\c1ccc(Cl)cc1)CCS2(=O)=O,1
C[C@@H]1CCCC(C)(C)[C@@H]1NCCOC(=O)c1ccc([N+](=O)[O-])cc1.Cl,0
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1,1
Oc1ccc2ccc3[nH]cnc3c2c1,0
Cc1cc(C)n2nc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc2n1,0
ClC(Cl)(Cl)Sn1cccn1,0
Cc1cc(N=Nc2cc(S(=O)(=O)O)c(N)cc2N)ccc1N=Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1,0
S=C(Nc1ccccc1)N1CCN(C(=S)Nc2ccccc2)CC1,0
COc1cccc([C@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)c1OC,1
Cc1c(CO)[n+]([O-])c2ccccc2[n+]1[O-],0
O=C1NC(=O)c2c1cccc2[N+](=O)[O-],0
O=[N+]([O-])c1ccc(NN=Cc2ccccc2O)nc1,1
CC(C)(C)CC(C)(C)SSc1n[nH]c(=S)s1,0
O=C(/C=C/c1ccccc1)Oc1cccc2cccnc12,1
CCN(CC)c1ccc(N=C2C=CC(=O)c3ncccc32)c(C)c1,1
O=C1c2ccccc2C(=O)c2c1c(NCCNCCO)c1cc[nH]c1c2NCCNCCO,1
CCN(CC)Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(O/C=C/C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)=CC=CC(C)C(=O)N2)O4,0
NS(=O)(=O)c1ccc(N=NN(CCO)CCO)cc1,0
O=S1(=O)OCCOS(=O)(=O)C1(Br)Br,0
OCC1OC(n2cnc3c(SCc4ccccc4)nc(F)nc32)C(O)C1O,0
CC(Br)C(=O)c1cccc2ccccc12,0
CCOC(=O)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(N)ncnc32)O[C@H]1CNC(=O)NC,0
CCOC(=O)C(=Cc1cc(OC)ccc1OC)C(=O)OCC,1
CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)NCCN(C)C)C(CC(OC4OC(C)C(O)C(NC(=O)CN5CCN(C)CC5)C4O)/C=C/C=C/C=C/C=C\C=C/C=C/C=C/C2C)O3)cc1,1
O=C(O)C(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,0
CS(=O)(=O)O.Cc1cnc(C=NNC(N)=S)c2cccc(N)c12,1
CC(=O)S,0
COC1COC2C(O)COC12,0
O=C(NCc1ccncc1)C1(c2ccccc2)CCCCC1,0
CCOC(=O)c1ccccc1C,0
COc1ccc(/C=C2\CCCC(=Cc3ccc(O)c(CN4CCCCC4)c3)C2=O)cc1,1
[Cu+2].[S]C(=S)N1CCOCC1.[S]C(=S)N1CCOCC1,1
O=c1cc(Cc2ccc([N+](=O)[O-])cc2)[nH]c(=O)[nH]1,0
COc1cc2occ(O)c2c(OC)c1OC,0
CCn1c(CCl)nc2c1C(=O)c1ccccc1C2=O,1
CCCC[Sn+](CCCC)CCCC.O=C([O-])c1ccc(Cl)cc1Cl,1
CC(=O)O/C(=C(/OC(C)=O)c1ccccc1)c1ccccc1,0
CC(=O)/N=C1\CSc2ccccc2N1C,0
CC(=O)c1sc2[nH]c(CSc3nc4cc(C)ccc4[nH]3)nc(=O)c2c1C,0
COc1ccccc1C[C@@H]1OC2(C=CC(=O)C[C@@H]2SC(=O)c2ccccc2)O[C@H]1Cc1ccccc1OC,1
COc1cc(C2c3cc4c(cc3OC(C)(O)C2C)OCO4)cc(OC)c1OC,1
COC1=C(Nc2ccccc2)C(=O)C(OC)=C(Nc2ccccc2)C1=O,0
O=C(OC(=C(c1ccccc1)c1ccccc1)N1CCCC1=S)C(c1ccccc1)c1ccccc1,1
CC(=O)N=Cc1ccccc1O,0
O=C(OCCn1c(=S)sc2ccccc21)c1ccccc1,0
CCC(=O)OC(C)CNC(=O)C(C)OC(=O)CC,0
C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@]1(O)C3,1
COC(C(=O)C(O)C(C)O)[C@H]1Cc2cc3cc(O[C@H]4C[C@H](OC(C)=O)[C@@H](O[C@H]5C[C@H](O)[C@@H](OC)[C@H](C)O5)[C@H](C)O4)cc(O)c3c(O)c2C(=O)C1O[C@H]1C[C@H](O[C@H]2C[C@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@@H](O)[C@H](C)O2)[C@@H](O)[C@H](C)O1,1
Cn1cc2c(c1-c1ccccc1)CCc1cnc(N)nc1-2,0
COc1ccc(/C(=C/c2ccccc2[N+](=O)[O-])C(=O)O)cc1,0
CCOC(=O)c1c(Cl)nc2ccccc2c1Cl,0
CCOc1ccc(C(=O)NCC(C)C)cc1,0
O=C(O)CCN1C(=O)c2ccccc2C1=O,0
Cc1nc(=O)c2[nH]c(=S)[nH]c2[nH]1,0
C=CCOc1ccn(C)c(=O)n1,0
CC(C)(C)C(=O)Cc1ccncc1,0
COc1ccc(-c2cn(-c3cccc(C(=O)C=Cc4ccc(O)c(OC)c4)c3)c(=O)[nH]2)cc1,1
CC=C1CCCCC1=O,0
CCc1ccc(C)[n+]([O-])c1,0
CC1C(c2ccccc2)OCCN1C.O=C(O)C(O)C(O)C(=O)O,0
COc1cc2c(/C=C3/C(=O)Nc4ccccc43)c(Cl)n(Cc3ccccc3[N+](=O)[O-])c2cc1C,1
Nc1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1O,0
CCCCOC(N)=O,0
CCSc1n[nH]c(=O)n1C,0
CCCCCCCCCCC(=O)CCCCCCCCCC,0
Cl.O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCNCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O,1
[O-][S+](c1ccccc1)c1ccccc1,0
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S+]([O-])c2cccc(N)c2)CC(=O)O1,1
C=C1C[C@](C)(COc2ccc3c(C)c(Cl)c(=O)oc3c2)OC1=O,1
Cc1n[nH]c(N)n1,0
COC(=O)CC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2OC,1
CN(C)CCNc1ccc2nnn3c4ccc(O)cc4c(=O)c1c23,1
COC1OC(CO)C(O)C(O)C1O,0
COc1cc(/C=C/C(=O)c2ccc(Nc3nc(Nc4ccc(F)cc4)nc(Nc4ccc(F)cc4)n3)cc2)cc(OC)c1OC,1
CCCCSc1nc2c(=S)n(C)c(=O)n(C)c2[nH]1,0
O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)c2c(O)ccc(O)c21,1
CCSc1ccnc(N)n1,0
N#CCCCCN1CCCC1,0
CCNC(=S)NN=Cc1ccccn1,1
CCCOC(=O)C(C)OC(=O)OCCOCCOC(=O)OC(C)C(=O)OCCC,0
O=C(CCCc1ccncc1)c1ccccc1,0
CCCCN(CCCC)[C@H]1CCC[C@@H](OC(=O)NC)C1,0
CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1,1
Br.O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,1
Cc1cc(O)c2c(c1)=C[C@@H](O)C1C(=O)c3c(O[C@H]4C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@@H]6CC[C@@H](O[C@H]7C[C@@H](O)[C@H](O[C@H]8C[C@@H](O[C@@H]9CC[C@@H](O)[C@H](C)O9)[C@H](O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@H](O)[C@H](C)O5)[C@H](C)O4)ccc(O)c3C(=O)C=21,1
Nc1nc(=O)n([C@@H]2CCCCO2)cc1Br,0
C=C[Sn+2]C=C.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12,1
Oc1c(CN2CCCCC2)ccc2cccnc12,1
Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1,0
CC1(C)N=C(N)N=C(N)N1c1ccc(CCc2ccc(Cl)cc2S(=O)(=O)F)c(Cl)c1.CCS(=O)(=O)O,1
N#CCSc1nc(N)nc2[nH]cnc12,0
C=CCOc1cc(C)ccc1C,0
C=CCNC(=O)c1ccc(OC)cc1,0
CCC1C(c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2OC1N1CCCC1)OCO3,1
O=C1NC(=O)C(=Cc2ccco2)C(=O)N1,0
CCOC(=O)c1ccccc1OC(=O)Oc1ccccc1C(=O)OCC,0
O=C(CCC1CCCCC1)OCCBr,0
CCO[P@@]1(=O)CC(C)=C(Cl)[C@@H](P(=O)(O)O)C1,0
N#Cc1c(-c2ccccc2)cc(Nc2ccc(F)cc2)n2c1nc1ccccc12,1
Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@H]6C=CCCCCN6[C@H]34)C5)nccc12,1
Cc1cc(Cl)ccc1Nc1nc2c(s1)C(=O)c1ccccc1C2=O,1
Cc1cc(N2CCOCC2)nc(N2CCOCC2)n1,0
COCC(N)=O,0
CCOC(=O)CC(C)(N)NC(N)=O,0
CC1(C)CC(C#N)C(=O)O1,0
NNC(=O)C1C[C@H]2c3ccccc3[C@@H]1c1ccccc12,0
O=C(NN1CCCCC1)NN1CCCCC1,0
O=[N+]([O-])c1cc([As](Br)c2ccc(O)c([N+](=O)[O-])c2)ccc1O,1
CCCCC(CC)COCCCN,0
Cn1c(=O)c2[nH]c(NN)nc2n(C)c1=O,0
CCOC(=O)Nc1ccc2nc(Sc3ccc(Cl)cc3)sc2c1,1
CC(=O)CC(=O)N(Cc1cccnc1)Cc1cccnc1,0
CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(C)cc1,0
COc1cc(C2c3cc4c(cc3C(Nc3cnc5ccccc5c3)C3COC(=O)C23)OCO4)cc(OC)c1O,1
CCC(=Cc1ccc(N(C)C)cc1)c1ccncc1,1
CC(O)CN(CC(C)O)N(CC(C)O)CC(C)O,0
O=C(O)C(Cc1ccccc1[N+](=O)[O-])N1C(=O)c2ccccc2C1=O,0
Cc1cc(NN=Cc2ccccn2)nc2ccccc12,1
C=C(C)C12CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C(OC(C)=O)C(=O)C1(C)C(O)CC3OCC3(OC(C)=O)C1C2OC(=O)c1cc(F)cc(F)c1,1
CCOC(=O)CNC(=O)Sc1ccc(C(C)(C)C)cc1,0
CN(C)c1ccc(/C=C2/C=C(c3ccc4c(c3)CCCC4)OC2=O)cc1,0
NCCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,1
CCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,1
CCCC(C)SP(=S)(SC(C)CCC)SC(C)CCC,0
c1ccc2c(c1)O[C@@H]1O[C@H]2Oc2ccccc21,0
CCN(CC)c1ccc(C2=NN(C(C)=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)cc1,1
COc1cc([C@H]2c3cc4c(cc3[C@@H](NCCN(C)C)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O,1
Cc1ccc2c(c1)C(=O)/C(=C/c1ccc(OCC(=O)c3ccccc3)cc1)O2,0
CCCNC(=O)OCC,0
COC(=O)Cc1cc2c(cc1C(=O)c1ccc(N)cc1)OCO2,1
COc1ccc2c(c1)CCc1c(CO)c(COC(=O)NC(C)C)n(C)c1-2,1
COc1ccc(/C=N/NC(N)=S)cc1,0
CCCCc1c2c(nc3c1CC/C(=C\c1ccccc1)C3=O)CCCC2,1
CC(C)Cn1cnc2c(=S)[nH]c(N)nc21,0
C#CC1(O)CCCC1,0
Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccccc12.[I-],1
OCCN(CCO)CCN1c2ccccc2Sc2ccccc21,0
Cc1onc(-c2ccccc2)c1C(=O)NN=Cc1cc(Cl)cc(Cl)c1O,1
COCC(CN(C)C)OC(=O)c1ccc([N+](=O)[O-])cc1,0
O=C(O)c1ccccc1C(=O)O,0
COc1ccc(/C(Cl)=C(\C=O)c2ccc(Cl)c(Cl)c2)cc1,1
Cl.N=C(N)Sc1cc(O)ccc1O,0
CC1=NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2C(F)(F)F)C1C(=O)OCCc1ccc([N+](=O)[O-])cc1,1
Br.CN(C)CCSc1nccc(-c2ccc(-c3ccnc(SCCN(C)C)n3)s2)n1,1
O=[N+]([O-])c1cccc([IH]c2ccccc2)c1,1
N=C(NN=Cc1ccccc1)NN=Cc1ccccc1,1
CCS(=O)(=O)O.Cc1cc(NC(=O)NCc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)ccc1S(=O)(=O)F,1
C=c1cc(N(CCC#N)CCC#N)ccc1=Cc1nc(-c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccc(OC)cc2)c1O,1
O=C(Cc1ccccc1[N+](=O)[O-])NC[C@@H](O)c1ccc2c(c1)OCO2,0
COc1ccc2c(c1)c1c3c(ccc4ncn2c43)N(CCN(C)C)CCN=1,1
O=C(CC(Cl)(Cl)C(Cl)(Cl)Cl)c1ccccc1,1
CC(C=NNC(=O)C(=O)NN=CC(C)=Cc1ccccc1)=Cc1ccccc1,0
CCCCCCCCOC(=O)c1cc([N+](=O)[O-])c(Sc2ncnc3[nH]cnc23)c([N+](=O)[O-])c1,1
CCOC(=O)N(c1ccccc1)c1ccccc1,0
CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,1
COCC(COC)c1nc2sc3cc(Cl)c(Cl)cc3n2c(=N)c1C#N,0
Nc1n[nH]c(C(=O)O)n1,0
Cc1c2cccc-2c(OCCO)cc2c3ccccc3n(C)c12.I,1
CC(CN(C)C)c1[nH]nc2ccccc12,0
Cc1ccnc2[nH]c(-c3cccc4ccccc34)cc(=O)c12,1
Cc1ncc(CO)n1C,0
CC(=O)Nc1ccccc1OC(C)=O,0
O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21,1
Cc1cccc(C=NNC(=S)N(C)CCc2ccccn2)n1,1
Cc1cc(=O)[nH]c(NN=C2CCCC[C@H]2C)n1,0
COc1ccc(OC)c(CC(=O)c2ccc(O)c(C(=O)NCCc3ccc(F)cc3)c2)c1,1
CCOC(=O)c1c[nH]c2c(Cl)c3nnn(OCC)c3cc2c1=O,0
CC1(C)OC2COC3(C(=O)O)OC(C)(C)OC3C2O1,0
COc1ccc2c(c1)OC[C@H]1c3cc(OC)c4ccccc4c3O[C@H]21,1
CSc1nc(N)c(C=O)c(=O)n1C,0
Clc1nc(Oc2ccccc2)nc(-c2cn(-c3ccccc3)c3ccccc23)n1,1
O=C1c2ccccc2C(=O)c2c1c(O)c1ccn(CCCCN3CCC(O)CC3)c1c2O,1
O=S(=O)(Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,0
C=C1C(=O)[C@@]23[C@H](O)[C@@H]1CC[C@H]2[C@@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@]3(O)OC2,1
O=S(=O)(Nc1ccccn1)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,1
S=c1[nH]cc[nH]1,0
COCC=C(COC)OC,0
C=CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1,1
c1ccc(NCCNc2ccccc2)cc1,0
COc1nc2c(c(=O)n1C)CN(Cc1ccccc1)C(=O)C(c1ccccc1)N2,0
CC1CCN(C(=O)CC#N)CC1,0
CCCC[C@H](C)Sc1nc2c(=S)n(C)c(=O)n(C)c2[nH]1,0
Oc1c2c(c(O)n1-c1ccccc1)[C@H]1CCCCCC[C@@H]1c1c-2[nH]c2ccccc12,1
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccccc3)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O,1
O=CC(F)(F)F,0
CCCCOCCOC(=O)c1ccc(C)cc1,0
COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1OC,0
CN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O,1
CC(=NNc1nc2cc(F)ccc2s1)c1ccccn1,1
CC(C(N)=O)N1CCN(c2cccc(Cl)c2)CC1,0
I[Sb]1(I)SC(N2CCOCC2)=[SH]1,1
Cc1nnc(N)nc1C=CC[C@@H](C)Sc1ccc(Cl)cc1,1
c1ccc2c(c1)O[As](O[As]1Oc3ccccc3O1)O2,1
CCCC[Sn](CCCC)(Sc1cccc2cccnc12)Sc1cccc2cccnc12,1
COC(CSCc1ccccc1)OC,0
COC(=O)Nc1nc2cc(C(=O)c3ccc[nH]3)ccc2[nH]1,1
FC(F)(F)c1nn[nH]n1,0
CC(C)Sc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0
COc1ccc([C@H](CC(=O)O)c2cc(OC)c(OC)c(OC)c2)cc1OC,0
CCOC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1NNC(=O)CCOC,0
COc1cc2c(cc1NC(=O)c1ccccc1-c1ccccc1C(=O)O)-c1ccccc1C2,0
Cc1nc(Nc2ccccc2C)c2cnn(C)c2n1,0
OCc1c[nH]cn1.[Cu+2],0
CSC(=S)NN=C(C)c1ccccn1,1
CC(C)=CCc1ccc(O)cc1,0
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCN(C)C)cccc34)cc2)n1,1
CCCCC[C@@H]1CCCCN1C(=O)OC,0
OCc1nc2nc(Cl)c(Cl)nc2[nH]1,0
Nc1c(Cl)ncnc1Nc1ccc(C(=O)O)cc1,0
CCC(C=NN=C(N)C(=N)NN=CC(CC)CC)CC,0
Cc1cc(=O)n(-c2cccc(S(N)(=O)=O)c2)[nH]1,0
N#Cc1cn(-c2c3ccccc3nc3ccccc23)c(=O)[nH]c1=O,1
CC(C)(C)N1CC(OC(N)=O)C1,0
CC1=CC(=NC(=O)CBr)C=CC1=NS(=O)(=O)c1ccccc1,1
CCCCCCC[C@@H](CC(=O)O)OC(=O)C[C@@H](CCCCCCC)O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O,0
CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12,1
O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cccc([N+](=O)[O-])c1,0
CCC1CN2C(=N1)c1ccccc1-c1cc(Cl)ccc12,1
O=[Se](=O)([O-])O.[NH-]C1CCCCC1[NH-].[OH-].[Pt+4],1
OC(COc1ccccc1)CN1CCOCC1,0
OCC1OCOC(CO)C1O,0
CCCCN(CCCC)C(=O)OCC,0
O=C1c2ccccc2S(=O)(=O)c2c1cccc2[N+](=O)[O-],1
CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@@H](O)[C@@H](C)/C=C/C(=O)O)O2)O[C@H]1CC/C(C)=C/C(=O)O,1
CSc1nc(Cl)cc(=O)n1C,0
Cc1c(-c2ccccc2Br)nc2ccccc2c1C(=O)O,0
O=C(CCCCC(=O)c1c2cccc(O)c2c(O)c2c(O)cccc12)c1c2cccc(O)c2c(O)c2c(O)cccc12,1
O=c1c(F)cn(Cc2ccccc2CCl)c(=O)n1Cc1ccccc1CCl,1
NC(=S)NN=Cc1ccc(OC(=O)COc2ccc(Cl)cc2)cn1,1
Cc1nnc(C)n1N,0
COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1,1
CC(=NNC(=S)Nc1cccc(Cl)c1)c1cccc(C(C)=NNC(=S)Nc2cccc(Cl)c2)n1,1
CCc1nc(Cl)nc(Cl)c1Cl,1
Nc1n[nH]c(-c2ccccc2)n1,0
CC(=O)Nc1ccc2c(c1)C(=O)c1cccc(C(=O)O)c1-2,0
O=C(O)CC(O)(CC(=O)O)C(=O)O,0
COc1cc(-c2[nH]nnc2-c2ccccn2)cc(OC)c1OC,0
CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc([N+](=O)[O-])c1,0
COc1ccccc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O.[Na+],0
COCO[C@@H]1C=CCCCC#CC(C)C(=O)CC1,1
O=C(CCl)Nc1ccc(C(=O)N/N=C/c2ccc(Cl)cc2)cc1,1
N#CC1C(=O)c2ccccc2[C@H]1c1ccccc1,0
CC(C)=CCC[C@@](C)(O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C[C@@]12C.C[C@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]3C[C@@]4(C)[C@@H](C[C@H](O)[C@H]5[C@H]([C@@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@@]54C)[C@]4(C)CC[C@@H](O)C(C)(C)[C@@H]34)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,0
O=C1C=CC(=O)O1,0
COc1ccc(/C=N/c2cc(C(C)(C)C)nn2-c2ccccc2)cc1,0
CCOCCOC(=O)Nc1c(Cl)cccc1Cl,0
COc1cc(C=Cc2ccc3c(Br)cc(Br)c(O)c3n2)ccc1O,1
NS(=O)(=O)c1ccc(NC(=S)N=Cc2c(O)[nH]c(=O)[nH]c2=O)cc1,0
N=C(N=Cc1cc(Cl)cc(Cl)c1O)NS(=O)(=O)c1ccc(N=Cc2cc(Cl)cc(Cl)c2O)cc1,0
CCN(CC)Cc1cc(Nc2c3ccccc3nc3cc(Cl)ccc23)ccc1O,1
N[P@@](=O)(OCc1ccc([N+](=O)[O-])s1)N(CCBr)CCBr,1
Cc1c(C(=O)OCCCCOC(=O)c2c(C)[n+](C)c3sccn23)n2ccsc2[n+]1C.[I-],0
NC(=S)NN=Cc1c[nH]c(=O)[nH]c1=O,0
O=C(NN=CC=Cc1ccccc1)C(=O)NN=CC=Cc1ccccc1,0
CC(=O)c1ccccc1[N+](=O)[O-],0
S=C(Cl)Oc1ccccc1,0
Oc1ccc(CCl)c2cccnc12,1
COc1ccccc1N(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O,1
CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1ncccn1,1
O=C(OCCCc1ccccc1)C(Cl)(Cl)Cl,0
O=C(O)c1c(CNCc2ccccc2Cl)nc2ccc(Cl)cc2c1-c1ccccc1,0
CSc1ccc(Cc2nc3ccccc3[nH]2)cc1,0
O=C1OC2(CCCC2)OC(=O)C1=C/C=C/c1ccc([N+](=O)[O-])o1,0
COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@]1(O)C(=O)OC[C@@]1(O)C2,0
Cl.O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)c2ccccc21,1
CC(=O)Nc1ccc([C@@H]2NCC(=O)N2O)cc1,0
CSc1nc(=O)c2[nH]cnc2[nH]1,0
N#Cc1c(-c2ccco2)[nH]c(=S)n(N=O)c1=O,0
Cc1cccc(NP2(=O)NCCCN2)c1,0
CC(C)C(C)(O)c1ccccc1,0
CC(=O)O.c1ccc2c(c1)CNc1ccccc1-2,0
COc1cccc(C=NNC(=O)c2ccncc2)c1O,1
CC12CCCCC1C(=O)C2(Cl)Cl,1
COc1cc2c(cc1OCCNC(=O)/C=C1\CC3C=Nc4cc(OCc5ccccc5)c(OC)cc4C(=O)N3C1)N=CC1CCCN1C2=O,1
Nc1nc(=O)c2[nH]c(Br)nc2[nH]1,0
COc1ccc([C@H]2CC(=O)c3cc(OC)ccc3O2)cc1,0
Cc1cc(C(C)(C)C)cc(C)c1[N+](=O)[O-],0
Cc1cc2oc3c(c2c(=O)[nH]1)C(=O)c1ccccc1C3=O,0
O=C(Oc1ccccc1Cl)c1ccc(Cl)c(Cl)c1,0
O=C(NCCCCCCNC(=O)OCc1ccccc1)OCc1ccccc1,0
CC(C)(C)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c2c(c1)C(C(F)(F)F)(C(F)(F)F)O[C@](c1ccccc1)(C(C)(C)C)N2,1
C[C@@H]1CN1P(=S)(c1ccccc1)N1C[C@H]1C,0
O=C(OCCN(CCOC(=O)c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O)c1ccc([N+](=O)[O-])cc1,0
ONc1ccc(-c2cnc(Cc3ccc4c(c3)OCO4)o2)cc1,0
CC1=Nc2c(c(O)c3c4ccc(cc4)c3c2O)NC1C,1
COC(=O)C1=C(C(=O)OC)SC(=C(Cl)C(=S)Nc2ccccc2O)S1,1
Nc1nc(N)c(-c2cccc(C(F)(F)F)c2)c(Cc2cccc(C(F)(F)F)c2)n1,1
COC(=O)C1=C(OC)C2C#CC=CC#CC3Nc4c(cc(O)c5c4C(=O)c4ccccc4C5=O)C24OC34C1C,1
COc1cc(C=C(C)[N+](=O)[O-])ccc1O,1
O=C(O)c1cc2ccccc2cn1,0
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccnc4)cs3)cc2)n1,0
COC1=C(N=[N+]=[N-])C(=O)c2ncccc2C1=O,1
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(O)=NO)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O.Cl,1
Cn1nc(/C=C\C(=O)N2C[C@@H](CCl)c3c2cc(N)c2ccccc32)cc1/C=C/C(=O)N1C[C@@H](CCl)c2c1cc(N)c1ccccc21,1
O=C1c2ccccc2[C@H]2NCCCN12,0
CN1CCN(C2=CC(=O)c3c(O)ccc(O)c3C2=O)CC1,1
CN(C)CC1C(=O)C2CCC1C2,0
O=C1NC(=S)NC(=O)C1=Cc1ccc(Cl)c([N+](=O)[O-])c1,0
CCOC(=O)c1c(C)oc(C)c(C(=O)OCC)c1=O,0
O=CC1C(Cl)=Nc2nc3ccccc3n2[C@@H]1c1ccc([N+](=O)[O-])cc1,1
CCCc1ncc(C[n+]2ccccc2C)c(N)n1.[Cl-],0
Cl.NC(=O)C(C=Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C(N)=O,0
Cc1ccc(Nc2nc3c(s2)C(=O)c2ccccc2C3=O)cc1,1
CN(C)c1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1,0
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,0
CCOC(=O)c1c(N2CCOCC2)[nH]c(=O)c(C(c2c(Cl)cccc2Cl)c2c(O)[nH]c(N3CCOCC3)c(C(=O)OCC)c2=O)c1O,1
CC(=O)OCCOCCN1CCN(C2=C(Cl)C(=O)c3c(O)ccc(O)c3C2=O)CC1,1
N#C/C(=C\c1c(Cl)cccc1Cl)c1nc2ccccc2[nH]1,0
O=C(O)c1ccc(NC(C(=O)c2ccccc2)c2ccccc2)cc1,0
CCOC(=O)c1nc(SC)n(C)c1C(=O)OCC,0
NC(=O)c1c[nH]nc1N,0
Nc1ncc2c(n1)-c1cn(Cc3ccccc3)cc1CC2,0
CCN(CC)Cc1ccc(N)cc1,0
CCC(=O)Oc1cc(Cl)c(Cl)cc1Cl,0
Cc1cc(-c2nc3cc(F)ccc3s2)ccc1NC(=O)C(N)CCCCN.Cl,1
CCOP(=O)(OCC)C(=Cn1ccc(=O)[nH]c1=S)C(=O)OC,0
O=C1C[C@@H](c2ccccc2)C(c2ccccc2)=NN1,0
CCOC(=O)C(=O)Cc1cnc2ccccc2n1,0
Cc1ccc(S(=O)(=O)NN=C2C(=O)C3CCC2C3)cc1,0
COc1cc(C(=O)/C=C/c2c(-c3ccc(F)cc3)nc3sccn23)cc(OC)c1OC,1
Clc1nc(Cl)c(Cc2ccccc2)c(Cl)n1,1
COC(=O)C1(C)COP(=O)(N2CCCC2)OC1,0
CC(Cl)(CCl)CCl,0
N#Cc1c(-c2ccco2)nc(=S)[nH]c1N1CCN(Cc2ccccc2)CC1,0
C=C1CCO[C@@]2([C@H](O)[C@@](C)(O)CO)NC(=O)[C@]1(O)NC2=O,0
COC(=O)c1oc2c(C(=O)/C=C/c3ccc(OC)cc3)c(OCCN3CCOCC3)ccc2c1C.Cl,1
O=C1CC(=O)OC(c2ccc([N+](=O)[O-])cc2)O1,1
C=C1c2nc3ccccc3n2C=C(c2cccc(OC)c2)N1Cc1ccc(Cl)cc1,0
O=C(COc1ccc(/C=C2\COc3ccccc3C2=O)cc1)c1ccc(Cl)cc1,0
S=P(NCCSCc1ccccc1)(N1CC1)N1CC1,0
CC(=O)O[C@@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3[C@H](O)C[C@@H](O[C@H]4CC[C@]5(C)[C@H](CC[C@H]6[C@H]5C[C@@H](O)[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O,1
C=C1C(=O)CC2C1CC(=O)C(C)=CCCC(C)(O)C2O,1
CCOc1ccccc1C=C1c2ccccc2C(=O)c2ccccc21,1
O=C(CCl)Oc1ccc(C2CCCCC2)cc1,0
CC1(O)CC(C)(C)C(C#N)C(=O)N1,0
c1ccc2c3c([nH]c2c1)CCCC3,0
CCC(C)C(=O)OC1C(=O)O[C@@H]2CC3C(C)CC(=O)C(=O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@@]23[C@@H]1[C@H](C)[C@H]4O,1
CC1CCCCC12C(=O)NC(=O)NC2=O,0
NC(=S)NN=C1CCCCCCCC1,0
ClCCN(CCCl)c1ccc(-n2cnc3c(Cl)ncnc32)cc1,1
O=C(O)/C=C/C(=O)Nc1ccc(N=Nc2ccccc2)cc1,0
C=CCc1ccc2c(c1)OC[C@@H](CO)O2.C=CCc1ccc2c(c1)O[C@H](CO)CO2,0
COc1c(C(C)=O)c(OCCCCOc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12,1
CCCCC(=O)N1CCC[C@H](C)C1,0
COc1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2S(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1,1
CCCC1(C[C@@H](C)CC)C(=O)NC(=O)NC1=O.C[C@@H](N)[C@@H](O)c1ccccc1,0
CC(=O)Nc1ccccn1,0
ClCc1ccccc1Cn1cnc2c(Cl)nc(Cl)nc21,1
CCOC(=O)C1(CCOC)CCCCC1=O,0
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Oc3ccccc3)c2)C1C(=O)c1ccco1,0
Oc1cccnc1CN1CCCC1,0
Cc1nc2ccc(F)cc2c2c1CCN2c1ccc(Cl)cc1,1
CCCCC(C)N=C=S,0
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,1
CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3cccc([N+](=O)[O-])c3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C,1
O=C(O)c1ccc(/C=N/N=C/c2ccco2)cc1,0
C#Cc1cc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)nc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c1,1
COc1ccc(C=C2CCC(CCN(C)C)(C3=CCCC3)C2=O)cc1Br.Cl,1
Nc1ccc(OCc2ccccc2)cc1[N+](=O)[O-],0
CN(C)CCNC(=O)c1c(O)ccc2c1c1c(n2CCc2ccccc2)C(=O)c2ccccc2C1=O,1
Oc1ccc(O)c2c1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,1
CCCc1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1O,0
CCCCCOc1ccc(N2C(=O)C(C)CNC2=S)cc1,0
COc1cc(C=NNc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)ccc1O,0
CS(=O)(=O)OCC1CN(S(C)(=O)=O)c2cc(O)ccc21,1
Nc1[nH]c(=O)[nH]c(=O)c1N.O=S(=O)(O)O,0
O=S(=O)(O)[C@@H](c1ccccc1)C1(O)CCCCC1,0
Cc1ccc(NN=c2ccc(=O)c(=NNc3ccc(S(=O)(=O)O)cc3)c2=O)c(C)c1.[Na+],0
CC(C)OC(=S)NC(=O)c1ccccc1,0
O=C(Nc1ccccc1)n1cc(-c2ccccn2)c(N2CCOCC2)n1,1
Cc1[nH]c(N)nc(=O)c1CCCNc1ccc(CCC2(CCl)OCCO2)cc1,0
Nc1cccc(C(=O)O)c1C(=O)O,0
COC(=O)c1ccc(F)cc1,0
C[n+]1c(C=Cc2ccc(O)c3ncccc23)[se]c2ccccc21.[I-],1
N=C1C(=O)NC(=O)C1c1ccccc1,0
Clc1ccc2c(NC3CCC(NC4CCCCC4)CC3)ccnc2c1,1
Cn1c(=O)c2c(nc(N=Cc3ccc([N+](=O)[O-])cc3)n2C)n(C)c1=O,0
C=C1C=CC=C(C)[C@H](OC(N)=O)/C(C)=C\[C@H](C)[C@H](OC)[C@H](OC)C[C@H](C)[C@@H](OC)c2cc(O)cc(c2O)NC1=O,1
c1ccc(Oc2c3ccccc3nc3ccccc23)cc1,1
CCOc1ccc2c(c1)SC(=N)[N-]2.CCOc1ccc2c(c1)SC(=N)[N-]2.[Cl-].[Cl-].[Pt+4],1
COc1ccc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1OCCCCOc1cc2c(cc1OC)C(=O)N1CCCC1C=N2,0
Nc1ccccc1C#C/C=C\C#Cc1ccccc1[N+](=O)[O-],1
Nc1nc(NCc2ccccc2)cc(NCc2ccccc2)n1,1
CC(=NNC(=O)c1ccccc1O)c1cccc(C(C)=NNC(=O)c2ccccc2O)n1,1
C[C@]1([N+](=O)[O-])CO[P@@](=O)(Nc2ccc(F)cc2)OC1,0
Cc1cc(Cl)nc(N)n1,0
Ic1ccccc1I,0
C=C(C)CCCC(C)C(=O)CO,0
COc1cccc(-c2cc(=O)c3cc(N4CCOCC4)ccc3[nH]2)c1,1
Cc1ccc(S(=O)(=O)NN=CC(Br)=C(Br)C(=O)O)cc1,1
CCO/C=C1\C(=O)N(C(C)=O)c2cc(OC)c(OC)cc21,0
CO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1/C=C/C(C)=O,0
C=C1C=C(C)c2cc(C)ccc2N1.O=S(=O)(O)O,0
CN(CCOc1ccccc1)Cc1ccccc1,0
OCc1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1)CCC3,1
CSc1nc(=O)c2[nH]c(-c3cc4ccccc4[nH]c3=O)nc2[nH]1,0
C1=CN2c3c4c(ccc3=C1)=CC=CN4[Nd+3]213(N2C=CC=c4ccc5c(c42)N1C=CC=5)N1C=CC=c2ccc4c(c21)N3C=CC=4.N#C[S-],1
COc1cc2c(cc1OCCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1CN3)N=CC1CCCN1C2=O,1
CC(=NNC(=S)N1CCCC1)c1cccc(C(C)=NNC(=S)N2CCCC2)n1,1
NC(=O)CC1CCC(c2ccccc2)CC1,0
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@H](OC(=O)/C(=C\C)CO)[C@H]3[C@@]3(CO3)C[C@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12,1
CCC(C(=O)O)(C(=O)O)c1ccccc1,0
CCCNC(=S)NN=C(C)c1ccccn1,1
CO[C@@](CCP(=O)(c1ccccc1)c1ccccc1)(C(=O)c1ccccc1)c1ccccc1,1
CCOc1c(OC)cc([C@H]2c3cc4c(c(OCC)c3C[C@H]3COC(=O)C32)OCO4)cc1OC,1
O=C(O)COc1ccc(C=C2SC(=S)N(c3ccccc3)C2=O)cc1,0
CNc1ncnc2c1ncn2-c1ccccc1,0
Cc1ccc(=O)[nH]n1,0
O=C(CCSCCC(=O)N/N=C/c1ccccc1)N/N=C/c1ccccc1,0
COc1ccc(/C=C2/CC[C@@H](C)c3c2nc(N)c(C#N)c3-c2ccc(OC)c(OC)c2)cc1OC,1
c1ccc(/N=c2\sc3ccccc3s\c2=N/c2ccccc2)cc1,1
CC1=NC(C)=C(C(=O)Nc2ccccc2C)C(c2ccc(C3C(C(=O)Nc4ccccc4C)=C(C)N=C(C)C3C(=O)Nc3ccccc3C)cc2)C1C(=O)Nc1ccccc1C,1
Ic1ncnc2c1ncn2[C@@H]1CCCCO1,0
Cl.O[C@H](CNc1ncccn1)c1ccccc1,0
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1C=Nc1ccc(-c2csc(-c3ccccc3)n2)c(Cl)c1,1
Oc1ccc(O)n1-n1c(O)ccc1O,0
C#CCSc1ncnc2[nH]cnc12,0
Cn1c2c([N+](=O)[O-])[se]nc2c(=O)n1-c1ccc([N+](=O)[O-])cc1,1
Cc1cc(C)c(N)cc1C,0
COc1cc(NCCCNC(C)C)c2nccc(C)c2c1,0
COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3C(=O)N(C)C(Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@@H]3O)C(=O)NC(C)C(=O)NC(C)C(=O)N2C)cc1.COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4O)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1,1
O=C(c1ccccc1)C1OC1c1ccc([N+](=O)[O-])cc1,1
CCOC(=O)P(=O)(OCC)OCC,0
Cc1c(C(=O)CC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)[n+]([O-])c2ccccc2[n+]1[O-],1
CC1(O)C(c2ccccc2)=Nc2ccccc21,0
CCCCNC(=O)C=CC(=O)O,0
CCN(CC)CCOc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1OC,1
COc1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1,0
Nc1nc(=S)c2ncn(C3CCCCC3)c2[nH]1,0
O=c1[nH]c(=Cc2ccc(OCc3ccccc3)cn2)c(=O)[nH]c1=Cc1ccc(Cl)cc1,1
Cc1ccccc1N1CCN(CCC#N)CC1,0
O=[N+]([O-])CC1=CCCCC1,0
S=CN1CCCCC1,0
COC(=O)CN=C(CCCO)C(C#N)[C@@H]1Nc2ccccc2N1C,0
O=c1cc(C=Cc2ccccc2)[nH]c2cc3c(cc12)OCO3,1
CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)C(C)[C@@H](O)C(C)C(=O)C(C)[C@@H](O)[C@H](C)/C=C/C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@@]1(CC[C@@H](C)[C@@H](C[C@@H](C)O)O1)[C@@H]2C,1
CCOC(=O)C1(c2ccccc2)CCOC1=O,0
C#CC1(NC(=S)Nc2ccc(C)cc2)CCCCC1,0
O=C(NNc1ccccc1)C(=O)NNc1ccccc1,1
COc1cccc(NC(=O)CC(=O)n2[nH]c(C)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2=O)c1,1
CCCCCCOC(CN(C)C)C(Cl)(Cl)Cl,0
COc1cc(NC(=O)NCc2ccco2)ccc1-c1ccc(NC(=O)NCc2ccco2)cc1OC,1
COC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C,0
O=C1NC(=O)[C@@]2(Br)Nc3ccc(Br)cc3C(=O)C2N1,0
O=C(O)c1ccccc1C(=O)Nc1ccccc1[N+](=O)[O-],0
CCN(CC)C(=S)N=Nc1c(O)[nH]c2ccccc12,1
CC(C)=NNc1nc(O)c(-c2ccc(Cl)cc2)s1,0
CC[C@@]1(OC(=O)CCC(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.[Na+],1
CCOC(=O)C(C=NNc1ccccc1)C(=O)OCC,0
COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1,1
O=C(NCc1ccccc1)C1CNCC(C(=O)NCc2ccccc2)C1,0
COc1cc(C(=O)c2ccccc2C(=O)O)c(OC)c2c1CCCC2,0
O=C1CCCc2cc3c(cc21)CC1(C3)Cc2cc3c(cc2C1)C(=O)CCC3,1
C=C1[C@@H]([C@]2(C)[C@@H](CC(=O)OC)[C@@](C)(COC(C)=O)OC(=O)C[C@H]2OC(C)=O)[C@H](OC=O)[C@@H](OC(=O)C(O)C(C)CC)[C@]2(C)[C@H](c3ccoc3)CC(=O)[C@@]12O,1
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](NC(=O)c1ccc(Cl)cc1)CC2,1
S=C(NN=C(c1ccccc1)c1ccccn1)Nc1ccc(Cl)cc1,1
O=c1cc(-c2cccc(Br)c2)[nH]c2cc3c(cc12)OCO3,1
COc1ccc(CC(Cc2ccc(OC)c(OC)c2)NC=O)cc1OC,0
COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccc(C)o2)C(=O)CNC(=O)OC(C)(C)C)cc1OC,0
CCNC(=O)N1CCN(C)CC1,0
CCN(CCC(=O)C=Cc1ccccc1)CCC(=O)C=Cc1ccccc1.Cl,1
O=[N+]([O-])c1cc([As](Br)c2ccc(O)c([N+](=O)[O-])c2)ccc1O,1
Cc1ccc(N)cc1F,0
Cc1ncc2[nH]cnc2n1,0
O=C(C=Cc1ccco1)c1ccc(F)cc1,0
NCCCCCC(=O)O,0
CC(=O)OCC(CO)(CO)COC(C)=O,0
Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C,0
Nc1cc(N)cc([N+](=O)[O-])c1,0
CC(C)CN1CN(c2ccccc2)C2(CCN(C[C@](C)(c3ccc(F)cc3)C3OCCO3)CC2)C1=O.Cl,1
C=C[C@@H]1CC[C@@H](C=C)[C@@H](C=C)C1,0
O=C1NC(=O)N2CCS[C@@]2(Cc2ccccc2)N1,0
CN(C)c1ccc(/C=c2/c3ccccc3n3c2cc([C@]24C[C@H]5C[C@H](C[C@H](C5)C2)C4)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F,1
C=C/C=C/[C@@H](O)CC(=C)C[C@H]1OC2[C@H](C)[C@@H](OC(=O)C[C@H]3C[C@H](OC(C)=O)C[C@@]4(C[C@@](C)(O)C[C@H](CC(=C)[C@@H](C)[C@H](OC(C)=O)C(C)C(=O)C[C@@H]5C[C@H](OC)CC6(C[C@@H](O)C[C@H](/C=C\CCC[C@H]7O[C@](O)(C=C[C@H]7C)[C@H]2O)O6)O5)O4)O3)[C@@H]1O,1
O=C(CCCC(=O)N/N=C/c1ccc(Cl)cc1Cl)N/N=C/c1ccc(Cl)cc1Cl,0
CCCCN(CCCC)C(C)CO,0
CC(C)C[C@H](NC(=O)C(N)Cc1cccc2ccccc12)B(O)O.Cl,1
CN1CC(C(=O)N[C@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,0
Cc1cccc2c1CCCC2=O,0
CCS(=O)(=O)O.CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1,1
O=C(NN=Cc1cc(Cl)cc(Cl)c1O)c1ccccc1O,1
N=C1NN[C@@H](c2cccc(O)c2)C1c1ccc(Cl)cc1,0
Cc1ccc2c(c1)SC1=Nc3sc4cc(C)ccc4[n+]3CN12.[I-],1
O=C(O)CCC(=O)c1cccs1,0
COc1ccc2c(c1OC)C(CC(C)=O)N1CCc3cc4c(cc3C1C2=O)OCO4,0
CCOC(=O)CC(NCCN1CC1)C(=O)OCC,0
Cc1cn(Cc2ccccc2Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O,0
Cn1c(=O)c2[nH]c(CNc3ccc(C(=O)O)cc3)nc2n(C)c1=O,0
COc1ccc(C(COc2ccc3oc(-c4ccccc4)cc(=O)c3c2)=NO)cc1,1
O[C@H]1C[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl,0
Cc1ccc(-c2csc(-c3c(O)cn(CCCO)c3N)n2)cc1,0
O=C1CCSc2c1ccc1ccccc21,0
COc1ccc(C(C#N)NNC(=O)c2ccccc2O)cc1OC,1
CC(=O)N1O[C@H](C)C[C@@H]1Nc1ccc(Br)cc1,1
Cc1cccc(C)c1NC(=S)N=CC1C(=O)c2ccccc2C1=O,1
O=[N+]([O-])c1ccc(Nc2ccccc2)nc1,0
C=CCSc1ccc(C)cc1,0
CCCCCCCCCCCC(=O)OC[C@H](C[As](=O)(O)O)OC(=O)CCCCCCCCCCC,1
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1,0
N#Cc1c(N)nc(Nc2cccc3ccccc23)c(C#N)c1C#N,1
COC(=O)/C=C/c1cc(O)c2c(c1)C(C(=O)OC)[C@@H](c1ccc(O)c(O)c1)O2,1
Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1N,0
COc1cc([C@H]2c3cc4c(cc3O[C@](C)(O)[C@@H]2C)OCO4)cc(OC)c1OC,1
O=C1CCc2cc3c(cc21)CC1(Cc2ccccc2C1)C3,1
O=[N+]([O-])c1ccc(C=C2C(Cl)=C(Cl)C(Cl)=C2Cl)cc1,1
Cn1ncc2cncnc21,0
COc1cc(C2c3cc4c(cc3C(Nc3ccccc3)C3COCC23)OCO4)cc(OC)c1O,1
CCCCCCCC(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)N1CCCC1C(=O)N(C)C(C)C(=O)NCc1ccc(OC)cc1OC)C(C)C)C(C)C)C(C)C,1
C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C(OC)=CC(C)=CC(C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@H](O[C@@H]2C[C@@H](O)[C@@H](O)[C@@H](C)O2)[C@@H]1C,1
Cl.NCCCN1c2ccccc2Sc2ccc(Cl)cc21,1
CC(=O)Nc1ccc(S(=O)(=O)N/N=C/CCc2ccccc2)cc1,0
O=C1NC(=O)C2(CCCCCCC2)N1,0
O=C1NC(=S)N=C1Cc1ccc(Cl)cc1Cl,0
O=C(N/N=C/c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1,0
Cc1cc(C)c(CCl)c(C)c1CCl,0
CN(C(=O)C1CC1)c1ccccc1,0
CCOc1ccc(O)cc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-],1
COC(=O)c1cccc(NC(=O)Nc2ccc3oc(=O)c4ccccc4c3c2)c1,1
O=[N+]([O-])c1ccc2nc(NN=Cc3ccc(O)cc3)sc2c1,1
COC(=O)C(C#N)C(C#N)c1cc(OC)c(OC)cc1[N+](=O)[O-],0
CCCCCCN1CCN(Cc2ccc(N(CC)CC)cc2)C(=O)C1=O,1
C[C@H](OC(=O)c1ccccc1C(=O)O[C@H](C)c1ccccc1)c1ccccc1,0
CCCC(C)(NC(=O)c1ccccc1)C(=O)O,0
CCCCCCCCCCCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1,1
[O-][n+]1cccc2cccc(O)c21,0
CC(Oc1ccc(C(C)(C)C)cc1)C(=O)O,0
O=[N+]([O-])c1ccc(O)c(S(=O)(=O)O)c1,0
CC1=NN(C(=O)c2ccccc2O)[C@H](c2ccccc2Cl)C1C(=O)Nc1ccccc1,1
O=C1NC(=O)C2(N1)c1ccccc1-c1ccccc12,0
Nc1ccccc1C#Cc1ccccc1C#Cc1ccc(OCCCCCOc2ccc(C#Cc3ccccc3C#Cc3ccccc3N)cc2)cc1,0
C=C1C(=O)O[C@@H]2[C@H]3O[C@](C)(CC[C@H](O)[C@H]3COC(C)=O)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12,1
N#Cc1c(Cl)cc(Cl)n2c1nc1ccccc12,1
O=c1cc(-c2ccccc2)ss1,0
CC(C)n1cc2c(N)ncnc2n1,0
COc1ccc(C=C(C#N)C(N)=O)cc1Br,0
COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)ccc1OCCN1CCCCC1,1
CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4C(C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]5(CCC[C@@H](C)O5)N=C(N2)N34)O1.Cl.Cl,1
O=c1[nH]nc(Cc2ccccc2)n1/N=C/c1ccc([N+](=O)[O-])o1,1
C[C@@H]1N=C(Cc2ccccc2)C(=O)O1,0
CCN(CCCl)c1cc(CN(C)C)cc(NC(=O)c2ccc(C(=O)Nc3cc(CN(C)C)cc(N(CC)CCCl)c3)cc2)c1.Cl,1
Cc1ccc(C)c(C2NC(=O)c3ccccc3N2)c1,1
O=C1c2ccccc2-c2nc(-c3cccc([N+](=O)[O-])c3)nnc21,1
CC(C)(C)c1cc(C=C2C(=O)C=CC2=O)cc(C(C)(C)C)c1O,1
Cc1cc(=O)[nH][nH]c1=O,0
CC(C)=c1cc2ccc3c(c2c(O)c1O)CCCC=3,1
O=C(O)C=CC(=O)CCc1ccccc1O,0
Nc1nc(Cl)cc(=O)n1Cc1ccccc1,0
Cc1cc(O)c(C)c(C)c1O,0
CCOC(=O)c1sc(=S)c2c(C(=O)c3ccccc3)c(C(=O)c3ccccc3)sc2c1C(=O)OCC,1
COc1cc2c(c(OC)c1O)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2,1
C[C@H]1CCC/C=C/[C@@H]2CCC[C@H]2[C@H](O)/C=C/C(=O)N1,0
O=C(Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1O,1
COC(=O)C(CCC(=O)CN1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O,0
NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0
C[C@H]1C=C(C[C@@H](O)CCCCCCCCCC[C@@H](O)[C@H]2CCC(=O)O2)C(=O)O1,0
C=C1CC(Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O,1
CC(=O)CC(=O)Nc1ccc(Cl)cc1C,0
CN(C)CCCN1c2ccc3ccccc3c2Sc2cccc(Cl)c21,1
COc1cc([C@@H]2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2O)cc(OC)c1OC,1
CC(CC(C)(C)N1CC1)=NO,0
O=C(CCCC(=O)NN=Cc1cccc(O)c1)NN=Cc1cccc(O)c1,0
COc1ccc(C(=O)Cc2ccccc2C(=O)O)cc1,0
Cn1c(=O)c2c(nc(OC3CCCCCC3)n2C)n(C)c1=O,0
N#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0
COC(=O)C1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7OC[C@@H](O)[C@@H](O)[C@@H]7O)[C@@H](O[C@H]7OC[C@@](O)(CO)[C@@H]7O)[C@@H]6O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@H](O)[C@H]1O,1
CCCCCON=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)=CC=CC(C)C(=O)N2)O4,1
NC(=O)C1C[C@@H]2C=C[C@H]1C2,0
Cc1ccc2c(O)c3c(cc2c1)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@H](O2)[C@@H](O)[C@@H](N(C)C)[C@@H]1O,1
CN(C)CCN=C(O)c1cccc2cc3ccc4ccccc4c3nc12.Cl,1
CC[C@H](C)[C@@H]1NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C2CCCN2)[C@@H](C)OC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C)C(=O)C(C(C)C)OC(=O)C[C@H]1O,1
C1=CN2c3c4c(ccc3=C1)=CC=CN4[Nd]213(N2C=CC=c4ccc5c(c42)N1C=CC=5)N1C=CC=c2ccc4c(c21)N3C=CC=4.N#CS,1
c1ccc(Nc2ccccn2)nc1,0
O=C1C(=O)N(c2ccccc2)C(=O)C1c1ccccc1,0
O=C(Nc1cccc2nsnc12)c1cc2c(cc1Cl)Sc1nccn1S2(=O)=O,1
CC1=NC(C)=C(C(=O)Nc2ccccc2)C(c2ccc(N(C)C)cc2)C1C(=O)Nc1ccccc1,1
COc1ccc2c(c1)Cc1c(NCCN(C)C)ccc(C(=O)NCCCN(C)CCCNC(=O)c3ccc(NCCN(C)C)c4c3Nc3ccc(OC)cc3C4)c1N2,1
COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H]2[C@H]2N[C@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1O)OCO4,1
COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,0
CC(C)OC(=S)S.[Na+],0
O=Cc1ccc(Cl)c2ccccc12,0
CCOC(=O)c1[nH]c(=O)c2c(C)nc(-c3ccccc3)cc2c1O,0
OCCCCCNCc1cc2cc3c(cc2c2cc(OCc4ccccc4)ccc12)OCO3,1
CN(C)CCCNc1ccc2ncn3c4ccccc4c(=O)c1c23,1
N#Cc1ncc(C(Cl)Cl)nc1Cl,1
CS(=O)(=O)OCCCCOS(C)(=O)=O,0
CC1=NC(=O)N[C@H](c2sccc2C)C1C(=O)OCc1ccccc1,0
COc1cc2nc3n(c2cc1OC)[C@@H](O)c1c(Cl)nc(SC)nc1S3,1
N#Cc1ccc(N[C@H]2c3ccccc3C[C@H]2O)cc1,0
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6nc(C)cc(C)n6)cc5)c5ccccc5nc34)cc2)n1,1
COc1ccc2c(c1C)CCC(C)(C#N)C2=O,0
COc1cc2c[n+](C)c3c4ccccc4ccc3c2cc1OC.COc1cc2cnc3c4ccccc4ccc3c2cc1OC.CS(=O)(=O)[O-],1
CC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],1
COC(=O)c1ccc(Br)cc1,0
Cc1ccc(O)c(C(=O)O)c1,0
C=C1C(=O)O[C@H]2[C@@H]3O[C@@](C)(CCC=C(C)CCC[C@@H]2C)[C@H](O)C[C@@H]13,1
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccccc2F)cc1,0
Oc1ccc(O)n1CC(O)COc1ccccc1,0
NS(=O)(=O)c1ccc(Cl)c2ccccc12,0
O=BNc1ccccc1,0
C1CCC([Sn+2]C2CCCCC2)CC1.[O-2],1
CN=C(N)NN=C(C)c1ccc2c(c1)Cc1ccccc1-2,1
NC(=O)c1ccc(OCc2ccccc2)nc1,0
COc1ccc(/C=C/C=C2C(=O)NC(=S)NC2=O)cc1,1
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(I)cc3)nc21,1
CCCOC(=O)Cn1cc(I)c(=O)c(I)c1,0
C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(=O)C[C@]2(C)C(=O)CC[C@@H]12,0
O=C1C(=Cc2ccc(O)cc2)CCC1CNc1ccc(Cl)cc1,1
COc1ccc(C(=O)C(Br)C(Br)C(=O)O)cc1,0
CC(=Cc1ccccc1)[N+](=O)[O-],0
CCOC(=O)Cn1c(=O)c2c(c3ccccc3n2C)n2nnc(-c3ccccc3)c12,0
CNC(Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)B(O)O.Cl,1
O=C(Cn1cc(F)c(=O)[nH]c1=O)c1ccco1,0
Cc1nc(NC(=O)Nc2ccccc2)sc1C(=O)NN,0
CN(C)CCNC(=O)c1ccc(Cl)c2c(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3nc12,1
COC(=O)c1ccccc1Br,0
C=CCn1c(O)csc1=S,0
CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-],1
CC(=O)Nc1cc(C)cc(C)n1,0
O=C(NCCF)NCCCl,0
O=C(O)CS(=O)(=O)c1ccccc1,0
COc1cc(C(=O)CCc2ccc3c(c2)OCO3)cc(OC)c1OC,0
COc1cc([C@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)cc(OC)c1OC,1
CC1(C)C=Cc2c(O)c(O)c3ccccc3c2O1,1
O=C(O)c1ccc(NC2(C(=O)O)CCCC2)cc1,0
C=C(C)C=NO,0
COc1cc(OC)c(-c2nc(-c3ccc(Cl)cc3)c[nH]2)c(OC)c1,0
O=C(NN=Cc1ccccc1Cl)C(=O)NN=Cc1ccccc1Cl,0
Cc1cccc(C(=O)OC(C)C)c1,0
CCCCCC(=O)c1ccco1,0
CCc1nc(N)nc(N)c1-c1ccc(Cc2ccccc2)c([N+](=O)[O-])c1,1
COc1cc(C(=O)OC(C(=O)NCCCCNC(=O)C(OC(=O)c2cc(OC)cc3c(C)cccc23)[C@]2(C)CO2)[C@]2(C)CO2)c2cccc(C)c2c1,1
C[n+]1c(/C=C/C=C/N2CCCCC2)sc2ccccc21.[I-],1
CC(=NNc1nc2ccccc2n1C)c1ccncn1,1
COc1ccc(C=O)cc1Oc1ccc(C[C@H]2c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)C5=O)CCN2C)cc1.Cl,1
COC(=O)C(C(=O)OC)c1ccccc1,0
CNS(=O)(=O)c1ccc2c(c1)[nH]c(=S)n2C,0
CCN(CC)C[C@H](C)Nc1ccc(C)c2sc3ccccc3c(=O)c12.Cl,1
Cc1ccc2cc3cccc(C(=O)NCCN(C)C)c3nc2c1.Cl,1
CC(C)Cc1nnc(N)s1,0
Cc1cc(S(N)(=O)=O)c(S/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2)cc1Cl,1
O=C1c2cccnc2-c2nc(-c3ccccn3)cc3c2c1nc1ccccc13,1
COc1ccc2[nH]c3c(C)c4ncccc4c(C)c3c2c1,1
O=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2ccccc21,1
CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1,1
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)COc1ccccc1)CC2,1
COc1ccc2c(c1)c(=O)c1c(NCCCN(C)CCCNc3ccc4c(=O)n(CCN(C)C)c(=O)n5c6ccc(OC)cc6c(=O)c3c45)ccc3c(=O)n(CCN(C)C)c(=O)n2c31,1
Cl.Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,0
CCCCCCOc1ccc(N=C2C(=O)c3ncccc3C(=O)C2Cl)cc1,1
CCC(CC)COC(=O)c1ccccc1C,0
O=C(C=Cc1cc(Br)ccc1O)C=Cc1cc(Br)ccc1O,1
CCOc1ccc2cc(S(=O)(=O)O)ccc2c1N,0
COC(=O)c1ccccc1C,0
CC(C)OCC(CCl)OC(=O)Nc1ccccc1,0
CSC(=S)NN=Cc1nccc2ccccc12,1
COc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1OCCCCCOc1cc2c(cc1OC)C(=O)N1CCCC1C=N2,1
COc1ccc2cc(N3CCCC3=O)ccc2c1,0
Cc1ccc(N=C(Nc2ccc(C)cc2C)C(/C=C(\Cl)[N+](=O)[O-])[N+](=O)[O-])c(C)c1,1
COc1ccccc1/C=N/n1c(O)csc1=S,0
O=[P@@]1(N(CCCl)CCCl)OCCCS1,0
CC(C)(COC(=O)c1ccccc1)N1C[C@H]2CC[C@@H](C1)O2,0
Cc1ccc(-c2cc(N)n(-c3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)n2)cc1,1
O=S(=O)(O)c1cccnc1.[Na+],0
C=C1C(=O)C23CCC4C(C)(C(=O)OC)CCCC4(C)C2CCC1(O)C3,1
O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1,1
COc1ccccc1/C=N/NC(N)=S,0
O=C(O)/C=C/c1c(Cl)n(Cc2ccc(Cl)cc2)c2ccccc12,0
CC(=O)C(C=NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccccc1C,0
Fc1ccc(C(OCCN2CC[C@H]3CC[C@@H](C2)N3C/C=C/c2cccs2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O,1
N=C(NCc1ccccc1)N[N+](=O)[O-],0
Cn1c(=O)[nH]c2c(cnn2C)c1=O,0
COC(=O)Cc1csc2ccccc12,0
[Na]S[Na],0
CC(=O)O.CC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)[C@@H](N)C[C@]4(C)[C@H]3CC[C@]12C,1
CC[C@@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0
N=C(Nc1ccccc1O)NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)cc2)c(Cl)cc1SCc1ccccc1,1
CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](N=[N+]=[N-])[C@H]1O,1
O=C(O)C(F)(F)F.O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCNCCCNCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2,1
O=C(O)c1ccccc1CC(CCc1ccccc1)C(=O)O,0
c1ccc(C2CO2)cc1,0
COc1cccc(-n2cc(O)c(-c3nc4ccccc4s3)c2N)c1,1
CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccnc1,0
O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1,0
Nc1ccc(CC2=NCCN2)cc1.O=S(=O)(O)O,0
CCC(=O)CC1CCCC(CC(=O)CC)N1C,0
Cc1[nH][nH]c(=O)c1CCO,0
O=C(O)CCc1cccnc1,0
COc1ccc2nc(C)c(C)nc2c1,0
CCOC(=O)N1[C@@H]2C=C[C@@H](C2)N1C(=O)OCC,0
O=C(Nc1cccc(Cl)c1)OCC#CCN1CCCC1,0
CN(C)NC(=O)C(c1ccccc1)c1ccccc1,0
O=P(Cc1ccccc1)(Cc1ccccc1)c1ccccc1,0
O=C(O)c1c[nH]c2ccc([N+](=O)[O-])cc2c1=O,0
CC=C(C(=O)NC(N)=O)C(C)C,0
O=C(O)C1C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl,0
O=C(O)c1cc(CCc2cc(O)ccc2O)ccc1O,0
O=C1Nc2ccccc2SC1c1sc(=S)n(Cc2ccccc2)c1O,1
C1=CC2=C3C=CC=CN3[Nd]34(N2C=C1)(N1C=CC=CC1=C1C=CC=CN13)N1C=CC=CC1=C1C=CC=CN14.N#CS,1
Cc1c(C#N)c2nnn(-c3ccccc3)c(=O)n2c1-c1ccccc1,1
O=[N+]([O-])C(=C(Sc1ccccc1)Sc1ccccc1)C(Cl)=C(Cl)Cl,1
Cc1ccc(C(=O)N/N=C/c2ccccc2Cl)cn1,0
C=C1C(=O)O[C@H]2[C@H]3O[C@@H](C[C@@H]12)[C@@]1(C)CC[C@H](O1)[C@H](C)CCC[C@H]3C,1
C=C1CC(C)(COc2ccc3c(C)c(C)c(=O)oc3c2C)OC1=O,1
CCCCCCC/C=C/c1cc(O)oc1O,0
O=C(Nc1ccccc1Br)c1cccc([N+](=O)[O-])c1O,1
Cc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3ccccc3O)c2O)c(C)c1,1
CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,0
Cc1cccc2nc3cccc(C(=O)NCCN(C)C)c3nc12.Cl,1
O=C1CCCOc2ccccc21,0
Cc1cc2nc(C=C(C(F)(F)F)C(F)(F)F)oc2cc1C,1
COC(=O)C(OC(=O)NS(=O)(=O)N(c1ccc(F)cc1)C1CCN(C(=O)OC(C)(C)C)CC1)C(C)C,0
C/C(=N\Nc1nc2ccccc2o1)c1cccc[n+]1[O-],1
[I-][Bi+3]1([I-])[S]=C(N2CCOCC2)[S-]1,1
O=C(O)c1cccc(S(=O)(=O)O)c1.[K+],0
CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0
Cc1cc(=O)c(C=NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(O)o1,0
O=C1C(N2CC2)=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1,1
Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@@+]([O-])C[S@+](C)[O-],1
O=C(CCCCC(=O)NN=Cc1ccccc1Cl)NN=Cc1ccccc1Cl,1
O=S(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,0
NC(=S)NN=Cc1ccccc1,0
O=C1C[C@H](Nc2ccccc2)c2c(Cl)sc(Cl)c21,1
C[C@@H]1[C@@]2(O[C@@H]3C=C4[C@H]5CC[C@@H]6Cc7nc8c(nc7C[C@@]6(C)[C@@H]5C[C@H](O)[C@@]4(C)[C@]13O)C[C@H]1CC[C@@H]3C4=CC[C@H]5[C@H](C)[C@]6(OC[C@@]45C(=O)C[C@H]3[C@]1(C)C8)OC(C)(C)C[C@H]6O)O[C@@](C)(CO)C[C@@H]2O,1
C=c1ccc2[nH]c(O)c(O)c2c1=C,0
O=Cc1ccc(-c2ccc(-c3ccc(CO)s3)o2)s1,1
O=Cc1ccc2c(c1)OCO2,0
COc1cc(C2c3cc4c(cc3C(NC(=O)c3cccc(F)c3)C3COC(=O)C23)OCO4)cc(OC)c1O,1
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1OC1CC(N(C)C)C(O)C(C)O1)C3=O,1
CC1=C(C(=O)O)C[C@@H](S(=O)(=O)O)C1(C)C,0
CCOCN1CCCCC1,0
CCN(CCCl)c1cc(CN(C)C)cc(NC(=O)c2ccc(C(=O)Nc3cccc(CN(C)C)c3)cc2)c1.Cl,1
CCOC(=O)Cc1c[nH]c2ccc(N)cc12,0
O=C(O)C(=O)Cc1ccccc1,0
Cl.c1ccc(COc2ccc(C[PH](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1,1
COc1cc2c(cc1OCCCCN1CCN(CCCCOc3cc4c(cc3OC)C(=O)N3CCCC3C=N4)CC1)N=CC1CCCN1C2=O,1
CO/N=C(/C)c1cccc(Nc2cc(-c3ccccc3)nc3ccc(OC)cc23)c1,1
CCN(CC)CCn1ccc(=O)c2cc3c(=O)ccn(CCN(CC)CC)c3c(C)c21,1
CC1(C)CNC(=O)N1,0
[N-]=[N+]=CC(=O)OCC(N)C(=O)O,1
OCC(O)C(O)CO,0
Cc1cc(Cl)nc2nc(Cl)c(N)cc12,1
CCOC(=O)c1ccc(NC(=O)CSC(N)=O)cc1,0
COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O,0
C[C@H](O)CN[C@H]1c2ccccc2C[C@H]1O,0
OCC1OC(Nc2ccccc2C=NO)C(O)C1O,0
CCC(Br)(CC)C(=O)NC(N)=O,0
O=C(O)C(F)(F)F.O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCNCCNCCNCCNCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2,1
Cn1nc(NC(=O)Nc2cc(C(=O)O)n(C)n2)cc1C(=O)O,0
CCOC(=O)CC(C)=N,0
Cc1ccnc2c1ccc1c(C)ccnc12,1
CC(C)C1CC(N(C)C)=CC(=S)N1,0
CCC(C#N)C(N)=O,0
C=CCSSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O,1
COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43,0
CCN(CC)C[C@H](C)O,0
Nc1cccc(-c2cc(=O)c3cc4c(cc3[nH]2)OCO4)c1,1
Cc1cc(-n2cnc3c(=O)[nH]cnc32)ccc1N,0
CCC(c1ccc(F)cc1)C(CC)c1ccc(O)c(O)c1,0
COc1ccc(C2=C3C(=O)OC[C@H]3Cc3ncn(Cc4ccccc4)c32)cc1,0
CCCCOC(=O)c1ccccc1C(=O)O,0
CC1CC(Nc2ccc(Br)cc2)N(C(=O)c2ccc(Br)cc2)O1,1
Nc1cc(S(N)(=O)=O)ccc1O,0
Cc1cccc2cc3cccc(C)c3nc12,0
C[C@@H]1C=CC(C(N)C(=O)O)O1,0
O=C1OCCN1P(=O)(Cl)N1CCOC1=O,0
COC(=O)c1c2c(c3c(c1C(=O)OC)c1ccccc1n3C)C(=O)C=CC2=O,1
COc1ccccc1.S=c1[nH]cnc2[nH]cnc12,1
CCCCCCCC/C=C\CCCCCCCCC1=NCCN1CCO,1
COC(=O)Nc1nc2cc(C3(c4ccc(F)cc4)OCCO3)ccc2[nH]1,1
CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,1
C=C1C[C@](C)(c2cccc(Nc3nc4ccccc4c4occc34)c2)OC1=O,1
CCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,1
CC(C)(C)C(C)(C)CN,0
Clc1ccc(SSC(Cl)(Cl)Cl)cc1,0
Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCN(CCO)CCO)c12,1
N#CC1C(=O)NC(=O)C(C#N)C12CCCC(C(F)(F)F)C2,0
CCCCOC(=O)C12CCCCC1O2,0
CCCN1C(=O)NC(=O)[C@](CC)(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)C1=O,1
Oc1csc(=S)n1Cc1cccs1,0
CCOC(=O)C(=Cc1ccc(Oc2ccccc2)cc1)C(=O)OCC,1
C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@H](c2ccc3c(c2O)C(=O)C2C(=O)[C@@]4(OC)C(=O)C(C(N)=O)C(=O)C(CC(=O)c5ccccc5O)[C@@H]4C[C@@H]2[C@@]3(C)OC)O[C@@H]1C,1
CNc1cccc(-c2cc(=O)c3cc4c(cc3[nH]2)OCO4)c1,1
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@H]1O[C@@H]1C[C@H](N2CCOC[C@H]2C#N)[C@H](O)[C@H](C)O1)C3=O,1
CC(=O)/C(=C(/Br)I)c1ccccc1,1
CCCN1CCC(=O)NC1=S,0
CN(C)Cc1cc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc(CN(C)C)c1O.Cl,1
COc1cc(-n2cnc(N)c2C(=O)c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC,0
CCOP(=O)(OCC)[C@H]1C[P@@](=O)(OCC)CC(C)=C1Cl,0
CC(C)CN1CN(c2ccccc2)C2(CCN(CC(C)(c3ccc(F)cc3)C3OCCO3)CC2)C1=O.Cl,1
O=C1C[C@@H](N[C@@H]2CC(=O)c3c(Br)sc(Br)c32)c2c(Br)sc(Br)c21,1
O=C(CS)Nc1ccc2ccccc2c1,0
O=C(NNC1CCN(Cc2ccccc2)CC1)c1ccccc1,0
CSc1ncnc2c1ncn2CC(=O)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,1
O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O,1
CCOC(=O)c1cncn1C(C)c1ccccc1,0
CCN(CC)CCNc1ccc(N=Nc2cnc3ccccc3c2)c2ccccc12,1
CCCc1nnc(NS(=O)(=O)c2ccc(C)cc2)o1,0
CS/C(=N\c1ccccc1)N(c1ccccc1)c1nc(N(C)C)[s+]s1.[O-][Cl+3]([O-])([O-])[O-],1
CC(C)C(=O)Nc1ccccc1,0
O=C(CCl)Oc1ccccc1C(=O)O,0
NC(=S)NN=Cc1ccc(OC(=O)COc2cc(Cl)c(Cl)cc2Cl)cn1,1
C[C@@H]1CN=C(c2ccc(-c3nc(-c4ccc(C5=NC[C@H](C)N5)cc4)nc(N(C)C)n3)cc2)N1.Cl,1
N#CCc1cccnc1,0
CC(=O)c1nc2ccccc2n1CC(=O)c1ccccc1,1
CCOC(=O)CCCN(c1[nH]c(C)c(C)c1C#N)S(=O)(=O)c1ccc(C)cc1,0
N#CC1C(=O)NC(=O)C(C#N)C12CCCC2,0
Cc1cccnc1NC(=O)c1csnn1,0
COc1cc([N+](=O)[O-])c(N)cc1Br,0
COc1cc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2O)ccc1O,1
Cc1cc(=O)[nH]c(NN=Cc2ccc(N(C)C)cc2)n1,0
O=C1C=CC(=O)C(CNc2ccc(C(=O)O[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)cc2)=C1,1
CC1CCOC(=O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)[C@@H](O)C[C@@]4(COC(=O)C1O)[C@]2(C)[C@]31CO1,1
Cc1cc(O)c(C(C)C)cc1N=Cc1ccccc1O,1
CC(=O)c1ccc(Oc2c3ccccc3nc3ccccc23)cc1,1
COc1ccc(OC)c(C(=O)C=Cc2cc(O)c(O)cc2F)c1,1
O=[N+]([O-])c1ccc2c(c1)Nc1c3ccccc3nc3cccc-2c13,1
CC(=O)OCc1cc2c(s1)C(=O)c1sccc1C2=O,1
COc1cc(C=CC(=O)c2cccc(-n3cc(-c4ccc(Cl)cc4)[nH]c3=O)c2)ccc1O,1
CCOS(=O)(=O)[O-].CC[N@@+]1(C)CSC(=S)N(C)C1,0
OCCN(CCO)c1ccc(Oc2ccccc2)cc1,0
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1CCNC1=S,0
C[C@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@]4(C=O)[C@H](CC[C@H]5[C@H]4CC[C@@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1,1
CCOc1cccnc1C=NNC(N)=S,1
Cc1cc(C)c2c(=O)[nH][nH]c2n1,0
S=C(c1ccccc1)N1CCN(c2ccccc2Cl)CC1,0
ON(O)O.c1ccc2c3ccn4cc5c(cc4c-3nc2c1)CCCC5,1
Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1,0
O=c1[nH]c(Nc2ccc(Cl)cc2)nc2[nH]ncc12,0
CCn1c(O)cc(Sc2cc(O)n(CC)c2O)c1O,0
COC(=O)[C@@]12CC=c3c(ccc4cc(OC)ccc34)=C1CC(=O)C2,0
CCC(=O)/C(=C\I)c1ccccc1,1
COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCOc1cc2c(cc1OC)C(=O)N1CCCC1C=N2,1
CCCCCC(C)N.CCCCCC(C)N.O=S(=O)(O)O,0
CC(C)(CCc1ccccn1)C(=O)C(CCc1ccccn1)CCc1ccccn1,0
O=C(OC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1ccc(NCc2cc(O)ccc2O)cc1,1
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C(NC(=O)C2C[C@@H](CCC)CN2C)C(C)Cl)O[C@@H]1SC.[Cl-].[H+],0
CC(C)c1ccc(C(=O)OC2CCCC2)cc1,0
O=C1/C(=C/c2cccnc2)SC(=S)N1Cc1ccco1,1
c1ccc(N=C2SCCCS2)cc1,0
COc1cc(-c2c3c(cc4c2OCO4)[C@@H](Nc2ccc(-c4ccc(-c5ccc(N[C@@H]6c7cc8c(cc7[C@@H](c7cc(OC)c(O)c(OC)c7)C7C(=O)OC[C@@H]76)OCO8)cc5)cc4)cc2)[C@H]2COC(=O)C2C3)cc(OC)c1O,1
COc1cccc(/C=N/NC(=O)CCCC(=O)N/N=C/c2cccc(OC)c2)c1,0
NC(=O)c1cc2c3ccccc3ccn2c1-c1ccccc1,1
Cc1ccc2c(c1)S(=O)(=O)N(C)C(c1ccccc1)=C2,0
COc1cc2cc(C(=O)N3C[C@@H](CCl)c4ccc([N+](C)(C)Cc5ccc([N+](=O)[O-])cc5)cc43)[nH]c2c(OC)c1OC.Cl,1
NC(Cc1c[nH]c2ccccc12)C(=O)O,0
CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.[Cl-].[H+],0
C/C=C1\CN2[C@@H](C3=C[C@@H]4[C@@H]5N(C3=O)c3ccccc3[C@@]53CCN5C/C(=C\C)[C@@H]4C[C@H]53)C[C@]34c5ccccc5N5C(=O)C=C[C@H]([C@H]53)[C@H]1C[C@H]24,1
CC(CN1CCN(C)CC1)CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.[ClH],1
CCOC(=O)c1cnc2c3c(noc13)CCC2,0
O=C(CCCC(=O)c1c2cccc(O)c2c(O)c2c(O)cccc12)c1c2cccc(O)c2c(O)c2c(O)cccc12,1
CC1=NC(C)=C(C(=O)Nc2ccc(Cl)c(Cl)c2)C(c2ccc([N+](=O)[O-])cc2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,1
O=C(O)C(O)c1cccc([N+](=O)[O-])c1,0
COc1cccc(-c2cc3c4c(nc5ccccc53)C(=O)c3cccnc3-c4n2)c1,1
CN1[C@@H]2CC[C@H]1/C(=C\c1ccc(Br)cc1F)C(=O)/C2=C/c1ccc(Br)cc1F,0
C[C@@](O)(c1ccccc1)c1ccc2ccccc2n1,0
CC(=O)OC[C@@H]1CCC[C@@H](C)[C@H]1COC(C)=O,0
CCCC[Sn+2]CCCC.CCCC[Sn+2]CCCC.COc1ccc(C(=O)[O-])c(OC)c1OC.COc1ccc(C(=O)[O-])c(OC)c1OC.[O-2],1
O=C(Nc1cc(O)oc1O)c1ccccc1,0
Nc1nc(=O)c2[nH]c(=S)[nH]c2[nH]1,0
Cn1cnc([N+](=O)[O-])c1[Se]c1ncnc2[nH]cnc12,1
Nc1ccc(C2NC=CN2)cc1,0
c1ccc(Nc2cccs2)nc1,0
CCOC(=O)c1ccc(NC(=O)Nc2nccs2)cc1,1
CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@H]1CN1C(=O)c2ccccc2C1=O,0
CCOC(=O)C#Cc1ccc(C#CC(=O)OCC)cc1,1
C[C@H]1NC(=O)NC(=O)C1Br,0
CC(=O)NCCSC(=O)c1ccccc1,1
CCCCCCNCCCNc1c2cc(OC)ccc2nc2cccc([N+](=O)[O-])c12,1
O=c1c(C=Cc2ccco2)n[nH]c(=S)n1/N=C/c1ccc([N+](=O)[O-])cc1,0
Oc1c(C=CCc2ccc(Oc3ccccc3)cc2)c(O)c2ccccc2c1O,1
CN(C)c1ccc(C=NN=C(C#N)S[Sn](Cl)(c2ccccc2)c2ccccc2)cc1,1
O=C(C(=Cn1c(=O)cc[nH]c1=S)C(=O)c1ccccc1)c1ccccc1,0
Cc1cccc(CP(Cc2cccc(C)c2)CC2(Cp3c4ccccc4c4ccccc43)COC2)c1,1
CCS(=O)(=O)O.CN(C)C(=O)c1cccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)c1,1
O=C(NC1c2ccccc2Oc2ccccc21)c1ccc([N+](=O)[O-])cc1,0
CN(C)CCN=C(O)c1cccc2cc3c(Cl)cccc3nc12.Cl,1
Cc1ccccc1OCC(O)CN1CCN(c2cccc(Cl)c2)CC1,0
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(OC2OCC(O)C(O)C2O)C(O)C1O,1
CN(CCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)CCNC(=O)c1cc(-c2ccccc2)nc2ccccc12,1
NC(=S)N=Nc1c(O)c2ccccc2c2ccccc12,1
ClCc1c(-c2ccccc2)nn(-c2ccccc2)c1CCl,1
COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccccc3)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O,1
CCOC(=O)N(N=O)c1ccccc1,0
C=C(C)C=Cc1c(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(O)c2ccccc2c1O,1
Cc1ccccc1Nc1nc2c(s1)C(=O)c1ccccc1C2=O,1
[Au+2].[Au+2].c1ccc([PH-](c2ccccc2)c2ccccc2)cc1.c1ccc([PH-](c2ccccc2)c2ccccc2)cc1.n1n[n-]c(-c2nnn[n-]2)n1,1
CC1(CCl)Nc2ccccc2C(=O)N1c1ccc(Cl)cc1,0
C=C1C[C@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@@H]3[C@@H](C)[C@@H]4O[C@@H]5C[C@]6(C[C@@H]7O[C@]8(C[C@@H](C)[C@@H]9O[C@H]%10C[C@@H]([C@@H](O)CO)O[C@@H]%10C[C@@H]9O8)C[C@H](C)[C@@H]7O6)O[C@H]5C[C@H]4O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C,1
CCCOC(=O)COc1ccccc1,0
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1OC1CC(N)C(OC)C(C)O1)C3=O,1
Cc1nc(Nc2ccc(NC(=S)Nc3ccccc3)cc2)nc2[nH]c(Nc3ccc(S(=O)(=O)O)cc3)nc(=O)c12,0
O=[N+]([O-])c1cccc(-c2cc(-c3cc(Br)ccc3O)[nH]n2)c1,1
Cl[C@@H]1[C@H](Cl)[C@H]2C[C@@H]1c1ccccc12,0
COc1cc2cc(C(=O)N3CC(COS(C)(=O)=O)c4ccc(O)cc43)[nH]c2c(OC)c1OC,1
CN(C)Cc1c[nH]c2ccc([N+](=O)[O-])cc12,0
Cc1ccc(C(=O)C2CC2)c(C)c1,0
O=c1[nH]nc(-c2ccc(Br)cc2)cc1Cc1cccc(Cl)c1,0
C1=CN2c3c4c(ccc3=C1)=CC=CN4[Ce+3]213(N2C=CC=c4ccc5c(c42)N1C=CC=5)N1C=CC=c2ccc4c(c21)N3C=CC=4.N#C[S-],1
C/C=C/[C@@H]1O[C@@](O)([C@@H](C)[C@@H](O)[C@H](C)[C@H]2OC(=O)C(OC)=CC(C)=CC(C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](OC(N)=O)[C@@H](C)O2)[C@H]1C,1
CCOP(=O)(NC(c1ccccc1)c1ccccc1)OCC,0
CCC(C#N)(C(N)=O)c1ccccc1,0
COc1ccccc1NC(=O)Oc1cccc(OC(=O)c2ccccc2)c1,0
O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1,0
C=C1C(=O)O[C@H]2C=C(C)[C@@H]3O[C@H]3C=C(C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@H]12,1
O=C(O)c1c(Cl)n(Cc2ccc(Cl)cc2)c2ccc(O)cc12,0
Cc1cccc2[nH]c3c(c(O)cc4[nH]c5cccc(C)c5c(=O)c43)c(=O)c12,1
O=c1[n-]c(=O)n(Cl)c(=O)n1Cl.[K+],0
C[C@H]1CCCN(CCC(=O)c2ccccc2)C1,0
C=C1CC/C=C(\C)CCC[C@H](C)[C@@H](O)[C@@H]2OC(=O)C(=C)[C@@H]2C[C@H]1O,1
O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)F)c1,0
Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1N,1
O=c1[nH]c(C(F)(F)C(F)(F)C(F)(F)F)no1,0
Fc1ccc(-c2cn3c(nc4ccccc43)c(-c3ccccc3)n2)cc1,0
Cl.N[C@@H]1CC(=O)c2c(Br)sc(Br)c21,1
COC(=O)c1ccc(C(=O)OC)c(=O)[nH]1,0
Clc1cc(Cl)c(Cl)c(-c2nnc3sc(-c4ccncc4)nn23)c1,0
COc1cc([C@H]2c3cc4c(cc3[C@@H](NCCN3CCCCC3)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O,1
Cc1nc(NC(=S)Nc2ccc(F)cc2)sc1C(=O)NNC(=S)Nc1ccc(F)cc1,1
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2C=O,0
CCCCC(CCc1ccccn1)C(=O)c1ccccc1,0
Oc1[nH]c2ccccc2c1N=NC(=S)N1CCCCCC1,1
CCCCCCCCN(CCCCCCCC)CCCCCCNc1cc(OC)cc2cccnc12,1
Cc1c(N)cc2c(c1N)C(C)(C)CC2(C)C,0
O=P(O)(O)OCC(O)CO,0
CN(C)c1ncnc2c1C(c1ccccc1)C(C)(C)O2,0
CCN(CC)CC(O)c1cnc(-c2ccccc2)nc1C,0
Cc1ccc(OC(=O)c2ccccc2)cc1C,0
COc1cc(-c2[nH]ccc2Cl)oc1C1=C2CCCCCCCCc3cc(c1[nH]3)C2C(C)C.Cl,1
CC(=O)OC1=C2C(C)[C@H](OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccc(F)cc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C,1
CCOC(=O)[C@@]1(C(N)=O)O[C@@]1(c1ccc(Cl)cc1)c1ccccc1Cl,0
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0
O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1,0
Oc1cccc2cc3cccc(O)c3c(O)c12,1
CN(C)C(=S)/N=c1\ssc(=S)n1Cc1ccco1,1
O=[N+]([O-])c1cc2c(c3cccnc13)COCO2,0
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1cc(Br)ccc1O,1
COC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(C(N)=O)CC5)CC4)CC3,1
CNCC(=O)Nc1cccc(Cl)c1C,0
Nc1[nH]c(=S)[nH]c(=O)c1NC=O,0
O=C1CC(=O)c2ccccc21,0
NC(=O)c1nccc2ccccc12,0
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(CC(=O)Oc1ccc([N+](=O)[O-])cc1)C2,1
O=C(NCCOC(=O)Nc1cccc2ccccc12)OCc1ccccc1,0
CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(Cl)c(Cl)c2)n2c1C[C@@H](O)C2,0
C=CCC1(CC)C(=O)NC(=S)NC1=O,0
CCCC(=O)OCCCOCCCOc1ccccc1,0
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1ccc(Br)cc1,1
Oc1c(C(Nc2cccc3cccnc23)c2ccccc2)ccc2cccnc12,1
O=C(O)c1cc(O)ccc1N=Nc1ccccc1,0
Cc1ccc(Cl)cc1NCN1C(=O)c2ccccc2C1=O,0
O[C@@H](c1ccccc1)[C@H](NCCNCc1ccccc1)c1ccccc1,0
C[C@@H]1CN(C(=S)Nc2ccccc2)[C@@H](C)CN1c1ccccn1,0
Cl.N=C(N)NN=C1CCCc2c1cnn2C(=N)N,0
CN(CCC#N)c1ccc(C=C(C#N)c2ccc(Br)cc2)cc1,1
CCOC(=O)C(=NNc1ccccc1)C(C)=O,0
CC(=O)O[C@H]1[C@H](O)[C@@H](O[C@H]2[C@H](OC(=O)C3CC[C@@H]4[C@@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](C)[C@@H](O)[C@H]2OC(C)=O)O[C@@H](C)[C@@H]1O,1
COc1cc(C2C3=C(O)OCC3C(NCCNCCO)c3cc4c(cc32)OCO4)cc(OC)c1O.Cl,1
O=C(C(c1ccccc1)C(O)(c1ccccc1)c1ccccc1)N1CCOCC1,0
CCN(CC)Cc1cc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc23)ccc1O,1
CC(=O)NNC(=O)c1sc(NC(C)=O)nc1C,0
CCN(CC)CCNc1ccc(N=Nc2ccc(S(N)(=O)=O)cc2)c2ccccc12,1
S=C(NN=C(c1ccccc1)c1ccccn1)N1CCCCCC1,1
COc1ccc(-c2cc([C@H](O)[C@@H]3CCCCN3)c3ccccc3n2)cc1.Cl,1
CC(=O)O[C@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@H](c4ccc(=O)oc4)CC[C@]32O)[C@@]2(C)CC[C@H](O)C=C12,1
O=c1[nH]ncc2ccccc12,0
NC(=O)c1cc(I)ccc1NC(=O)/C=C/c1ccccc1Cl,1
Cc1cccc(N=C2c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])c1,1
COc1cc(C=C[N+](=O)[O-])c([N+](=O)[O-])cc1OC,1
CC(=O)C1=C(C)N(Cc2ccccc2)[C@]2(O)C=CC(=O)C3C(=O)c4ccccc4C(=O)[C@]132,1
CN(N=O)c1ccccc1,0
CC[C@H](C)C1NC(=O)C(NC(=O)c2c3nc4c(C(=O)NC5C(=O)NC(C(C)C)C(=O)N6CCCC6C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@H]5C)ccc(C)c4oc-3c(C)c(=O)c2N)[C@H](C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O,1
COc1ccc(NC(=S)NN=C(c2ccccc2)c2ccccn2)cc1,1
O=C1NC(=O)C(=Cc2csc3ccccc23)C(=O)N1,0
CN1CNC(=O)NC1,0
O=C(Nc1ccn([C@@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)n1)c1ccccc1,1
CC(C)OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1,1
CC(=NNC(=O)c1ccncc1)c1ccc2ccccc2c1O,1
Cc1ccc(Cl)cc1[N+](=O)[O-],0
CCN(CC)CCn1ncc2ccc3c(c(=O)c4cccnc4n3CCN(CC)CC)c21.Cl,1
Cc1nn([C@H]2C[C@H](O)[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,0
C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1COC(=O)C(C)O,1
OC(c1ccccn1)C(O)c1ccccn1,0
OCCCCCNc1c2ccccc2nc2ccccc12,1
CCOC(=O)c1cc2c(OC(C)=O)ccc(OC(C)=O)c2s1,1
Nc1ccc(CSc2ccccc2)cc1,0
NC(=O)c1ccc[n+](Cc2c(Cl)cccc2Cl)c1.[Cl-],0
Cc1ccnc2[nH]c(-c3cccc4ccccc34)cc(=O)c12,1
C=CCNc1ncnc2sc(SC)nc12,0
Cc1cccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2C)c1,1
O=C(NCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccc(O)c1O,1
O=c1oc2cc(O)ccc2cc1-c1cc2ccc(O)cc2oc1=O,0
CC(=O)OCCCC(=Cc1ccc2ccccc2c1)[N+](=O)[O-],1
CCC(=C/[C@H](C)CC=CC(C)=CC(C)C(=O)C(C)[C@H](O)[C@@H](C)CC)/C=C/[C@@H]1OC(=O)C=C[C@H]1C,1
CCCCCCCCOC(=O)c1[nH]cnc1N=NN(C)C,0
O=C(Nc1c(Br)cc2c(c1Br)Cc1ccccc1-2)C(Cl)Cl,0
Cc1cc(Cl)ccc1NC(=O)c1cc2ccccc2cc1O,1
C1COC2OCCOC2O1,0
COc1nc2c(N3CCCC3)nc(N3CCNCC3)nc2nc1NCc1ccccc1,1
CC(=O)Oc1c(C)c(OC(C)=O)c2c(c1C(C)=O)O[C@@H]1CC(=O)C(C(C)=O)C(=O)[C@@]21C,0
C[C@@H]1C[C@@H](C)[C@@H](C)[C@@](C)(CN(C)C)C1,0
COc1cc(/C=C\c2ccccc2)cc(OC)c1OC,1
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,1
N#CC(C#N)=CC=Cc1cccc([N+](=O)[O-])c1,1
c1coc2occoc=2o1,0
S=C1SC2=Nc3ccc(Cl)cc3[C@H](c3ccccc3)N2C2=NCCN12,0
c1ccc(CCc2cccnc2)cc1,0
COc1ccc(C=Nc2ccccc2C(=O)O)cc1OC,0
CCc1c(Cl)nc(N)nc1Nc1ccccc1Cl,0
c1ccc(CNC2CC3CCC2C3)cc1,0
Cl.Nc1ccc2cc3ccc(N)cc3nc2c1,1
Nc1ncnc(Nc2ccc(S(N)(=O)=O)cc2)n1,0
CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1cccc(C)n1,1
O=S1(=O)CSCS(=O)(=O)C1,0
CCN(CC)CCN1CCN=c2c3cc(OC)ccc3n3cnc4ccc1c2c43,1
O=C(N=Nc1c(Cl)c(O)c2ccccc2c1O)C(=O)Nc1cccc(C(F)(F)F)c1,1
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@@H](C)O2)C2=C(C(=O)c3c(c(O)c4c(O)cccc4c3O)C2=O)[C@H]1O[C@@H]1C[C@@H](N(C)C)[C@@H](O)[C@@H](C)O1,1
O=C1NC(=O)[C@@](c2ccccc2)(c2ccccn2)N1,0
COc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(OC)c1OC,0
Nc1ccc(Br)cc1[N+](=O)[O-],0
CCOC(=O)CCN(C(=O)Nc1ccccc1)C1CCCCC1,0
Cc1[nH]n(C(=O)c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)O,1
COc1ccc(-c2c(C#N)c(N)nc3c2COc2ccc(F)cc2-3)cc1OC,1
COc1ccc(OC(=O)N2CC(=Cc3ccccc3)C(=O)C(=Cc3ccccc3)C2)cc1,1
O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccccc1,0
O=C1N=NC(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,1
CCCCC(CC)CCC(C)OC(=O)CCl,0
O=C(O)Cc1csc2ccccc12,0
O=C(c1ccccc1)C(Nc1ccccc1)c1ccccc1,1
CCOc1ccc(NC(=O)N(O)C2(C#N)CCCCC2)cc1,0
c1ccc(C(CN2CCCCC2)c2ccccc2)cc1,0
O=C(Oc1ccc[nH]c1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0
CCC(=O)Nc1ccccc1C#C/C=C\C#Cc1ccccc1C(F)(F)F,1
O=c1[c-](-c2ccccc2)[se]c(-c2ccccc2)[n+]1-c1ccccc1,1
CC1(C)C(O)C(C)(C)C1O,0
COc1cc2c(C=C3C(=O)N(C)c4ccccc43)c[nH]c2cc1C,1
CO[C@@H]1C=CC=C(C)C(=O)Nc2cc(O)c(N)c(c2O)C=C(C)C[C@@H](OC)[C@@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(N)=O,1
Cl.Cn1c2c3c(F)c(F)ccc3nc-2cc2ccccc21,1
COc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](c3ccc(Cl)cc3)C2)cc1OC,1
CCC(=O)c1ccccc1C,0
C=C1CC2(CCCC3(CC(=C)C(=O)O3)C2(C)C)OC1=O,1
CC(=O)N1C(=O)C2C(C(=O)N1C(C)=O)[C@H]1C=C[C@@H]2C1,0
CN(C)CC1(C)Cc2ccsc2C1O,0
Cc1ccc(/C=C2/SC(=Nc3nc(-c4nc(N=C5NC(=O)/C(=C\c6ccc(C)cc6)S5)sc4C)c(C)s3)NC2=O)cc1,1
NC(=O)CCS(=O)(=O)Cc1ccccc1,0
COC(=O)CCC(=O)Nc1ccccc1,0
c1ccc(-n2ncc3cccnc32)cc1,0
NCC1CCCCO1,0
Cn1c(=O)[nH]c2c(c(C(=O)O)nn2C)c1=O,0
COC(=O)C1CC(=O)Nc2c(cc(-c3ccccc3)c(-c3ccccc3)c2C#N)C1=O,1
COc1cccc(-c2cc(=O)c3cc(Cl)cnc3[nH]2)c1,1
COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC,1
O=c1c(Br)cc(O)c(Br)cc1Br,0
CC(=O)N[C@@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,0
CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cnccn1,1
O=c1cc(-c2cccc(C(F)(F)F)c2)[nH]c2cc3c(cc12)OCO3,1
CC(=O)c1ccc(C(C)(C)C)cc1,0
CCN(CC)CCN1CCNc2c3cc(OC)ccc3nc3c([N+](=O)[O-])ccc1c23,1
COc1cc(NC(C)=O)c2ncccc2c1Br,0
N#CC1(c2ccccc2)CCOCC1,0
O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1,0
CCn1c(O)c(C(=O)N[C@H](C)c2ccc([N+](=O)[O-])cc2)c(=O)n(CC)c1=S,1
O=C(CCSCCC(=O)N/N=C/c1ccc(F)cc1)N/N=C/c1ccc(F)cc1,0
CC[C@]1(C)CO[C@@H](c2ccc3c(c2)OCO3)OC1,0
OC(COCc1ccccc1)COCc1ccccc1,0
NC(=O)CN1CCCC1=O,0
COC(=O)c1ccc(C)cc1CC1Cc2c(C)cccc2C1=O,1
CCC1(CC)C(=O)NC(=O)N(CCc2ccccn2)C1=O,0
Cc1cc(F)c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c2c1Oc1c(C)c(O)c(N)c(=C(O)N=C3C(=O)NC(C(C)C)C(=O)N4CCCC4C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC3C)c1=N2,1
C1CC2OC2CC1C1CO1,0
Cc1cc(=O)[nH]c(N=Nc2c(O)[nH]c3ccccc23)n1,0
C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@@]3(O)COC(=O)CN.Cl,1
CN(C)CCNc1ccc2nnn3c4ccc(O)cc4c(=O)c1c23,1
Nc1ncnn2c(C3OC(CO)C(O)C3O)ccc12,1
Nc1ccc(C(=O)NN2C(=O)C(Cl)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1,1
O=C(c1ccccc1)c1c(C(F)(F)F)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-],1
O=c1ccc(=O)[nH][nH]1,0
Cc1nn(C(=O)c2ccccc2O)c2c1[C@H](c1ccc(O)cc1O)SC(=N)N2,1
COc1cccc(/N=C/c2cc3cc(Br)ccc3nc2Cl)c1,1
CCOC(=O)C1(c2ccccc2)CCN(C[C@H](O)c2ccc(NC(C)=O)cc2)CC1,0
CS(=O)(=O)O,0
O=C(c1cccnc1)N1CCN(c2ccccc2Cl)CC1,0
CC(=NNC(=S)NN=C(C)c1ccccn1)c1ccccn1,1
CN(C)CCCCNc1ccc(NCCCCN(C)C)c2c(O)c3c(c(O)c12)C(=O)C=CC3=O,1
CC1(C)COC(=O)C1Cl,0
CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@]45CCN4CC=C[C@@](CC)(C(C(=O)OC)[C@]3(O)C(=O)OC)[C@H]45)C[C@@H](C2)[C@@H]1C(C)(C)C,1
O=[N+]([O-])c1cc(F)ccc1Nc1ccc(F)cc1,0
CC1=NC(=O)N[C@H](c2cccc(Oc3ccccc3)c2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,1
CCCCCCCCCCCCCCCCCc1nc(N)nc(N)n1,0
Brc1cc2c(cc1C1OCCO1)OCO2,0
Br.Brc1ccc2c(C3CNC(c4c[nH]c5cc(Br)ccc45)CN3)c[nH]c2c1,1
Cc1ccc(N)cc1[N+](=O)[O-],0
O=C1C=CC(=O)N1c1ccccn1,0
Cl.Cl.NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,1
CCOC(=O)c1ccc(C)nc1,0
CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCCCc2ccc(S(=O)(=O)F)cc2)cc1.CCS(=O)(=O)O,1
COc1ccc(Cl)cc1NC(=O)C(Br)C(Br)C(=O)O,1
CCN(CC)Cc1cc(Nc2c3ccccc3nc3c4ccccc4n(C)c23)cc(CN(CC)CC)c1O.Cl,1
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Br)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC,1
CCO[C@@H]1CCC=CO1,0
OC1COC(O)C(O)C1O,0
O=C1CCCC[C@@H]2N(C(c3ccccc3)c3ccccc3)CC[C@@]12c1ccccc1.O=C1CCCC[C@H]2N(C(c3ccccc3)c3ccccc3)CC[C@@]12c1ccccc1,1
CCn1c(=O)c2ncnnc2n(CC)c1=O,0
O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Hg+]C[C@@H]1CO[C@H](C[Hg+])CO1,1
O=C(O)/C=C/c1ccco1,0
O=[N+]([O-])c1ccc(-c2nc(-c3ccc(O)cc3O)c[nH]2)cc1,0
O=C(Nc1ccc(Cl)cc1)Nc1nccs1,1
O=[N+]([O-])c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1[N+](=O)[O-],0
CCCCOCC(=O)NC1CCCCC1,0
Cn1c(N)c(C=O)c(=O)n(C)c1=O,0
OCCSCc1ccc(F)cc1,0
c1ccc(C(=NNc2ccc3ccccc3n2)c2ccccn2)cc1,1
CC(=O)N1CCc2ccc([N+](=O)[O-])cc21,0
Cc1ccc(Nc2n[nH]c(=S)s2)cc1F,0
O=C(NNC(=S)Nc1ccc(Cl)cc1)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,1
O=C1CS[C@@H](c2c(F)cccc2Cl)N1NC(=O)C(O)(c1ccccc1)c1ccccc1,0
C=C1C(=O)C[C@@]23CCC[C@@]12C[C@@H](OCOC)C3,1
C=C(CN1C[C@H]2C[C@](C(=O)OC)(c3cc4ccccc4[nH]3)[C@@H]1[C@H](OC)[C@@H]2OC)S(=O)(=O)c1ccccc1,1
CCN(CC)CCNc1ccc2nnn3c4ccccc4c(=O)c1c23,1
C1=C(c2ccccc2)CCNC1,0
O=C1c2cccnc2-c2nc(/C=C/c3ccccc3)cc3c2c1nc1ccccc13,1
CSc1ncnc2ncn(C)c12,0
CCN(CC)CCC(CNc1c(C)cnc2cc(Cl)ccc12)c1ccc(Cl)c(Cl)c1,1
NC(=O)C(c1ccc(Cl)cc1)C(C(N)=O)c1ccc(Cl)cc1,0
O=C(O)C1C(C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl,0
CCOC(=O)C(C#N)(CC)CC,0
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,0
Nc1ccc2[nH]c(-c3cccc(Cl)c3)cc(=O)c2c1,1
CC(=O)Nc1ccc2c(c1)C(=Nc1cccc(C)c1)c1ccccc1-2,0
COc1cc(C2c3cc4c(cc3C(NCC(O)CO)C3COC(=O)C23)OCO4)cc(OC)c1OC,1
Cc1ccc(OC[C@@H](O)CN2CCN(c3cccc(C)c3)CC2)cc1,0
CCOC(=O)C[C@@H]1c2nc3ccccc3cc2CN1C(=O)OCC,0
CCN(CC)CCOC(=O)c1cc(OC)c(OC)cc1OC,0
Cc1nn(-c2ccc(Br)cc2)c(C)c1CC(=O)c1cc(O)ccc1O,1
O=C1NC(c2cccc(OCc3ccccc3)c2)Nc2ccccc21,1
O=[N+]([O-])c1ccc(NN=Cc2c(O)ccc3ccccc23)nc1,1
CC(=O)N=C1C(=O)c2nc3n(c2C(=O)C1C)CCC3OC(C)=O,1
CCOC(=O)C1C(=N)N=C(N)C1=Nc1ccc(OC)cc1,1
Nc1n[nH]c(-c2ccccc2)n1,0
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0
COc1cc(C2c3cc4c(cc3OC(Nc3ccc(C(=O)O)cc3)C2C)OCO4)cc(OC)c1OC,1
CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-],1
CCc1ccc(C=Cc2ccc(O)c3ncccc23)[n+](C)c1.[I-],1
O=S(=O)(CCS(=O)(=O)c1ccccc1)c1ccccc1,0
COc1nc(Cl)c(Cl)c(Cl)n1.COc1nc(Cl)nc(Cl)c1Cl,1
COc1cc2c3c(n(CCCN4CCCNCC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2.Cl,1
CC(=O)Nc1ccc2c(c1)Cc1c(F)cccc1-2,0
COc1cccc2cc(C(=O)OCC(=O)Nc3nc(-c4ccccc4)cs3)c(=O)oc12,0
CN(C)c1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](N6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc1,1
CCCCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@@H](O)CCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1,1
CC1C(NNc2ccccc2)Oc2cc3c(cc2C1c1ccccc1O)OCO3,1
O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1cc2ccccc2o1,0
N#Cc1ccc(NC(=O)NN2CCCCCC2)cc1,0
CCOC(=O)N1CCc2cc(OC)c(OC)c3c2c1cc1cc(OC)c(OC)cc13,1
O=S1(=O)C=C(c2ccccc2)C(c2ccccc2)=C1,1
O=C1OC2C=CC1c1c(O)oc(O)c12,0
COc1ccc(-c2nn3c(-c4cc(Cl)cc(Cl)c4Cl)nnc3s2)cc1,0
NNC(N)=S,0
COC1=CC2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O.Cl,0
Nc1cccc(C(=O)c2ccccc2C(=O)O)c1,0
CC(O)C(=O)NC1CCCCC1,0
O=C1C=C/C(=N\c2ccccc2)c2ccccc21,1
Nc1ccn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c(=O)n1,1
CCCN(CCC)C(=S)NN=C(C)c1ccccc1O,1
CCCN(C(=O)Cc1c(F)cccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0
CN[C@@H](C)[C@H](O)c1ccc(O)cc1.Cl,0
O=C(NN(C(=O)c1ccccc1)c1ccccc1)c1ccccc1,0
O=C(O)CCn1ccc2ccccc21,0
NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,0
CS(=O)(=O)c1ccc(C(=O)O)cc1,0
CCO/C=C1\SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O,0
Cc1ccc(S(C)(=O)=O)cc1,0
CCN(CC)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O,1
O=C(COc1ccc(Cl)cc1)OCc1ccc(Cl)cc1,0
Oc1cccc2cccnc12,0
CCCC[Sn+2]CCCC.CCCC[Sn+2]CCCC.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.[O-2],1
CSc1cc(N=Nc2nc3ccccc3s2)c2ccccc2c1O,1
O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1,0
O=C(CO)NCc1ccccc1,0
COc1ccc([C@H]2c3cc4c(cc3O[C@H](NNC(N)=O)[C@@H]2C)OCO4)cc1,1
CCOC(=O)c1c2c(c(C)n1C)-c1[nH]c(=O)ncc1CC2,0
Cc1ccc(S(=O)(=O)O)cc1.NC(=NO)NN=Cc1cc(Cl)cc(Cl)c1O,1
COc1ccc2c(c1)N[P@](=S)(c1ccccc1)N2C,0
CCCCCCCCC=CCCCCCCCC1=NC(C)(C)CN1CCO,1
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C=NNC(=O)C(N)Cc1c[nH]cn1.Cl,1
CCCCC(=O)OC[n+]1ccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c2c1.[I-],1
S=c1nc(/N=C/c2ccco2)c2c(-c3ccccc3)c(-c3ccccc3)oc2[nH]1,0
O=c1cc(C=NNc2ccc([N+](=O)[O-])cc2)[nH]c(=O)[nH]1,0
CCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2OC(=O)/C=C/c2ccccc2)c(OC(=O)/C=C/c2ccccc2)c1,1
COc1cc(C(=O)O)c(O)c(C(C)(C)C)c1,0
COc1ccc(C(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c(F)c1,0
CSc1nc2c(c(=O)n1C)CN(c1ccccc1)C(=O)CN2,0
C=CCOc1ccc(Br)cc1CC(=C)C,0
Cc1[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c(=O)c1N=Nc1ccccc1.[Na+],0
CC(O)C#CC(C)O,0
COC(=O)c1cccc2c(C(=O)O)cc(-c3ccccc3)nc12,0
CN(C)CCNc1cccc2sc3ccc(O)cc3c(=O)c12,1
CCS(=O)(=O)O.Cc1cc(NC(=O)NCCCOc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)ccc1S(=O)(=O)F,1
COc1ccc2c[n+](C)c3c4cc(OC)c(OC)cc4ccc3c2c1.CS(=O)(=O)[O-],1
CN(C)CCN1CCN(C)CC1,0
COC(=O)c1cc(C)cc(O)c1C,0
Cc1cc(S(=O)(=O)Nc2nc(=O)n(C)[nH]2)c(SCc2ccccc2)cc1Cl,0
CC(=O)OCc1ccc(C)cc1C,0
CCSC(SCC)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O,0
O=C(CCc1ccccc1)On1c(-c2ccccc2)nc2ccccc2c1=S,1
COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccc5c(c3)OCCO5)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O,1
OCCCCC#Cc1ccccc1C#Cc1ccccc1C(F)(F)F,1
C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@H](O)CC[C@@H]12,0
CCCCCCCCCCCCC1N=C(N)N2CCCC2=C1C(=O)OC,1
O=C(N/N=c1\scc(O)n1-c1ccccc1)c1cc(-c2cc3ccccc3o2)nn1-c1ccccc1,0
O=C(Nc1cc(Cl)ccc1O)c1cccc(Nc2ccnc(C(F)(F)F)c2)c1,1
O=C1C=C(Br)Cc2ccccc2-c2ccccc21,1
CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)[C@H]2SC1.[Cl-].[Cl-].[H+].[H+],0
CC(C)c1cc(C(C)C)c(S(=O)(=O)Cl)c(C(C)C)c1,0
O=C1C2=C(C(=O)c3ccccc31)C(O)(S(=O)(=O)O)C(O)(S(=O)(=O)O)C1N=CC=CC21,1
CC(=O)C1(O)C=C2C(=O)c3c(c(O)c4c(OCc5ccccc5)cccc4c3O)C(=O)C2C(OC2CC(N)C(O)C(C)O2)C1,1
CS(=O)(=O)O.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCN3CCOCC3)c12,1
O=C(O)C1C(C(=O)N2CCCCC2)[C@@H]2CC[C@H]1O2,1
CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12.Nc1ccc(S(=O)(=O)O)cc1,1
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O,1
COC(=O)C1c2cc3c(cc2[C@@H](O[C@H]2O[C@@H](C)[C@H](OC)[C@@](C)(OC)[C@H]2OC)C[C@@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@]2(C)[C@@H](O)[C@H]([N+](C)(C)[O-])[C@@H]1O,1
N=C(N)NN=Cc1cccc(OCc2ccccc2)c1,1
Cn1c(=O)c(C#N)c(-c2ccccc2)n2c(=S)n(CN(CCO)CCO)nc12,0
O=C(O)C(c1ccccc1)C1(O)CCC1,0
Cl.O=C1C=C2S[C@H]3C[C@@]24CC1N1CC=C2C=Nc5c(O)c(c4c1c52)N3,1
CNc1cc2nc3cc(NC)c(C)cc3cc2cc1C,1
CCOc1ccccc1NCN1C(=O)c2ccccc2C1=O,0
CNC(=S)N(C)C,0
O=C(O)c1ccc(Cn2cnc3c(=O)[nH]cnc32)cc1,0
COC(=O)c1cccc(I)c1,0
CC(=O)NS(=O)(=O)c1ccc(N)cc1,0
Cc1cc(NC(=O)NC(=O)c2ccccc2[N+](=O)[O-])ccc1Oc1ncc(Cl)cn1,1
Cl.Nc1cccc2cc(O)ccc12,0
CC[C@@H](C)CN=C(N)c1ccc(N2CCN(c3ccc(C(=N)NC[C@@H](C)CC)cc3)CC2)cc1.Cl,1
Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,1
CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)n(C)c2c1ccc1ccccc12,1
CC(=NNC(=S)N1C[C@H]2CC[C@H](CC2)C1)c1ccccn1,1
CC(C)(C)C1=CC(=CC=C2C=CN(CCCCCCCCCCCO)C=C2)C=C(C(C)(C)C)C1=O,1
Cc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(N)=O,1
CN(C)C(=O)OC(c1ccc(Cl)cc1)c1ccccn1,0
CCCCOC(=O)NC(c1ccccc1)C(O)C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)=C(C1C)C2(C)C,1
CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl,1
Oc1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4.[Cl-],1
O=C1NC(=O)C2(CCc3ccccc3C2)N1,0
O=C1NC(=O)[C@@](c2ccccc2)(c2ccc(Cl)cc2Cl)N1,0
Oc1ccc(O)n1Br,0
CCOC(=O)c1[nH]c(CN)c(C(=O)OCC)c1C,0
Nc1ccc2c(=O)cc(-c3ccc(Br)s3)[nH]c2n1,1
CCNC(C)(C)[C@@H](SSS)c1ccco1,0
S=C1NCCN1c1ccc(Cl)cc1,0
CC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1,1
Nc1cc(=O)[nH]c2cnnn12,0
COc1cccc(-c2cc(=O)c3cc(N4CCOCC4)ccc3[nH]2)c1,1
CCCCC(=S)SSC(C)(C)C,0
COCCOC1=CC(=O)c2c(O)ccc(O)c2C1=O,1
O=[N+]([O-])C(/C(Cl)=C(\Cl)Br)=C(/Cl)SCc1ccccc1,1
Cc1c2ccccc2cc[n+]1C.[I-],0
[I-][Sb+3]1([I-])[S]=C(N2CCOCC2)[S-]1,1
OCc1cc2cc[nH]cc2c2c1nc1ccccc12,1
CC(C)(CCc1ccccn1)C(=O)CCCc1ccccn1,0
CC(O)C(=O)O.O=c1c2cc(O)ccc2n2nnc3ccc(NCCNCCO)c1c32,1
CCNc1nc(Cl)nc(-c2cn(-c3ccccc3)c3ccccc23)n1,0
O=C1c2ccccc2C(=O)N1c1ccc2ccccc2c1,0
Cl.O=C1C(CN2CCOCC2)CCCC1CN1CCOCC1,1
COc1c(Br)cc(Br)c(OC)c1-c1[nH]c(Br)c(Br)c1Br,1
CC(=O)[O-].Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(Oc3ccccc3)cc12,1
O=C(Nc1ccccc1F)c1cc2ccc(O)cc2oc1=Nc1ccccc1F,1
N#CC1C(=N)Cc2ccccc2-c2ccccc21,1
O=C1c2ccccc2/C(=N\c2ccc3ccccc3c2)[C@@]1(C1=C(c2ccccc2)/C(=N/c2ccc3ccccc3c2)c2ccccc21)c1ccccc1,1
C/C=C1\C(=O)O[C@H]2[C@H]3O[C@@H](C[C@H]12)[C@](C)(O)CCC=C(C)CCC[C@H]3C,1
O=C(O)C(c1ccccc1)C(O)C1CC=CCC1,0
C[Si](C)(C[NH-])CC[NH-].[Cl-].[Cl-].[Pt+4],1
CO[C@@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H]1O,1
CCOC(=O)C(CCc1ccccn1)c1ccccc1,0
CCCCC(C=Cc1ccc2ccccc2n1)CC,0
Cc1cc([N+](=O)[O-])c2ccccc2c1NS(=O)(=O)c1ccccc1,0
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,0
CCC1(OC(=O)CN(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1.Cl,1
COC(=O)/C=C(\S/C=C(/c1ccccc1)N1CCn2c(C(=O)c3ccccc3)c(C(=O)OC)c(C(=O)OC)c21)C(=O)OC,1
COc1cc2nc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2cc1OC,0
COc1ccc2c(c1)/c(=C/c1ccc(N(C)C)cc1)c1cc(-c3ccccc3)[n+](C)n12.O=S(=O)([O-])C(F)(F)F,1
[Au+2].[Cl-].c1ccc([PH-](c2ccccc2)c2ccccc2)cc1,1
Nc1cc(C(F)(F)F)ccc1F,0
O=c1[nH]c(=O)n(Cl)c(=O)n1Cl,0
CCOC(=O)C1=C(C)N(c2ccc(C(C)=O)cc2)[C@]2(O)C(Cl)=C(Cl)C(=O)C(C#N)[C@@]12C#N,0
COc1ccc(N2C(=O)C(=O)N(c3ccc(OC)cc3)P2(=O)N(CCCl)CCCl)cc1,0
Cl.O=C(NCCCNCCN=C(O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12,1
CC(=Nc1ccccc1)c1c(O)[nH]c(Cc2cccc(F)c2)c1O,1
Cc1cc(Cl)n2c(nc3ccccc32)c1C#N,1
CCOC(=O)Cc1cnn(C)c1-n1nnc2ccc(Cl)cc2c1=O,0
O=P(O)(O)c1cc(-c2ccccc2)oc1-c1ccccc1,0
CCOC(=O)c1cnc(N2CC2)nc1N,0
Clc1ccc2[nH]cnc2c1,0
CCN(CC)CCC[C@@H](C)NC(=O)Nc1cc(OC)cc2cccnc12.O=P(O)(O)O,0
O=C(NCC(F)([N+](=O)[O-])[N+](=O)[O-])N(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-],1
C/C(=C\c1ccccc1)c1ccncc1.Cl,0
COc1cc2c(C=C3C(=O)Nc4cccc(Cl)c43)c(Cl)n(Cc3ccc(Cl)cc3)c2cc1C,1
O=CNc1ccc(C(=O)O)cc1,0
COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN(C)CCCNc3ccc4ncn5c6ccccc6c(=O)c3c45)c2c1.Cl,1
CCN(CC)Cc1cc(Nc2c3ccccc3nc3c2[nH]c2ccccc23)cc(CN(CC)CC)c1O.Cl,1
Oc1[nH]c2ccccc2c1N=NC(=S)NCc1ccccn1,1
CCCCCCCCCCCCCCC[C@@]1(OC)C[N+](C)(C)CCO1.[I-],1
Nn1cnnc1,0
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@H]2Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,1
Cl.O=c1c(C=Nc2nc(-c3ccc(O)c(O)c3)cs2)c(O)oc2ccccc12,1
COc1ccccc1/C=C/C(=O)c1ccccc1,1
COc1ccc(OC)c(NC(=O)CC(C)=O)c1,0
CCOC(=O)CCc1ccc(NC(=O)C=Cc2ccc([N+](=O)[O-])o2)cc1,1
COc1ccc(-n2c(O)c3c(c2O)-c2[nH]c4ccccc4c2[C@H](C)C3)cc1,1
CCCC(=O)NC1CC2CCC1(C)C2(C)C,0
CC=CC(=O)OC1CCCC1,0
CCN(CC)c1cc2[o+]c3cc(N(C)C)ccc3nc2cc1C.[Cl-],1
COc1ccc(NC(=O)CC(C)=O)c(OC)c1,0
Cc1ccc(N=C2CC(=O)C(=O)c3ccccc32)c(C)c1,1
CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCC[C@H]2CC(CC(C)=O)C(=O)O2)O1,1
Cc1ccccc1NC(=S)NN,0
Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N,0
CCCn1cnc2c(SCc3ccccc3)nc(N)nc21,0
O=C1C=CC2=CCC1C=C2,0
CCOC(=O)c1ccc(C)cc1,0
NN=C1C(=O)c2cccc3cccc1c23,0
Nc1ccnn1-c1ccccc1,0
CCOC(=O)c1cc(-c2ccccc2)[nH]c1NNC(=O)CCOC,0
Cc1c(C(N)=O)sc2nc(C)n(/N=c3\scc(-c4ccccc4)n3Cc3ccccc3)c(=O)c12,1
C=CCc1ccc(OCCN(CC)CC)c(OC)c1,0
c1ccc2c(c1)ccc1nnnn12,0
CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1,1
Cn1ncc2c(N)nc(NCCO)nc21,0
C=C1C[C@]2(C[C@@H](c3ccccc3)O[C@@H](c3ccccc3)C2)OC1=O,1
O=C1N=C(N2CCOCC2)S/C1=C/c1ccco1,0
OCC(O)C(O)C(O)C(O)C(c1ccc(O)cc1)c1ccc(O)cc1,0
CCCCCCC(C(=O)OCC)C(=O)OCC,0
O=C1C(Cl)=CC(=NCl)C=C1Cl,0
C[C@@H]1CC=CCC12C(=O)NC(=S)NC2=O,0
Nc1cc(C(F)(F)F)ccc1Br,0
c1ccc(-c2cnc3nc4ccccc4nc3n2)cc1,1
O=c1c2c(no[n+]2[O-])c2ccccc2n1-c1ccccc1,1
Nc1ccc(N)c2c1C(=O)c1cccc([N+](=O)[O-])c1C2=O,1
O=P1(Cc2ccccc2)N(Cc2ccccc2)[C@@H]2CCCC[C@H]2N1Cc1ccccc1,1
CN(C)CCCN1c2ccccc2Sc2ccc3ccccc3c21,1
C[As@](=O)(O)c1cccc(C(=O)O)c1,0
NCc1ccc(S(N)(=O)=O)cc1,0
CC1=NC(=S)N[C@H](c2cccc(O)c2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,1
CCN(CC)c1ccc(/N=C2\C=CC(=O)c3ncccc32)c(C)c1,1
Cc1c(C#N)c2nnn(-c3ccc(Cl)cc3)c(=O)n2c1-c1ccccc1,1
Cn1cccc1-c1cc(-c2ccc(Br)cc2)n(S(=O)(=O)c2ccccc2)c(=O)c1C#N,0
CN1CCCCC1CCN1c2ccccc2Sc2ccc(Br)cc21,1
CCOC(=O)CCCCCCCC[C@@H](C)Br,0
COC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(CC(N)=O)NC(=O)OCc1ccccc1,1
COc1c(O)c2ccccc2c2cc(O)ccc12,1
C=C(C(=O)OC1C(=O)C2=C(C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]2[C@]1(C)O)[C@@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1,1
Cc1ccc2nc(/C=N/c3ccc(Cl)cc3)cc(C)c2c1,1
Oc1cc(-c2nc3ccccc3o2)c(O)cc1-c1nc2ccccc2o1,0
C[C@H](N)CCc1ccccc1,0
c1ccc2c(c1)c1c(c3ccccc32)CN2CCC[C@@H]2C1,1
CCCn1c(=C(C#N)C#N)sc(=C(N)O)c1=N,0
CCCC[Sn+2]CCCC.O=C([O-])CN=Cc1ccccc1[O-],1
CCOc1ccccc1/C=N/NC(=O)C1CC1,0
O=[N+]([O-])c1ccc(NN=Cc2cc(Br)ccc2O)nc1,1
Nc1ccc(S(=O)(=O)c2ccc(NCNc3nc(N)nc(N)n3)cc2)cc1,0
CN(C)c1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,0
C[C@]12CC/C(=N\OCCN3CCCC3)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,1
O=C(O)c1cc(CBr)ccc1O,0
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccc(F)cc1.[Na+],0
COc1ccccc1NC(=O)C1=C(C)N=C(C)C(C(=O)Nc2ccccc2OC)C1c1ccco1,1
CC(=O)O[C@@H]1Oc2ccc(C)cc2-c2oc(=O)c([Se]c3ccccc3)cc21,0
CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.[Cl-].[H+],0
S=C(NC1CCCCC1)NN1CCCCCC1,0
Oc1c(Cl)cccc1-c1ccccc1,0
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,1
CC(=O)O.N=CN,0
CC(NC(=O)C(C)Oc1ccc(Cl)cc1Cl)C(=O)O,0
C=C(Br)c1ccc2c(c1)OCO2,0
COC(=O)C1CC=C(C)CC1,0
CSc1ccc(NC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1,0
CCC1c2ccccc2C(=O)C1C(N)=O,0
C[C@H]1CC[C@]2(NC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C,1
CCN(CC)CCCC(C)Nc1c2ccc(C)cc2nc2ccc(OC)cc12,1
O=C(OCCOc1ccccc1)C(Cl)(Cl)Cl,0
Cc1ccccc1N1CCN(CSc2ccccc2)CC1,0
O=c1[nH]c2ccccc2cc1-c1nc2cc(Cl)ccc2[nH]1,1
CC(=O)OC(Cc1cc(C=C(C(F)(F)F)C(F)(F)F)cc(C)n1)(C(F)(F)F)C(F)(F)F,1
CC1(C)CC(=O)C(C=NC(=S)NCCc2ccccc2)C(=O)C1,0
CC[C@]1(O)C[C@@H](O[C@@H]2C[C@@H](N(C)C)[C@@H](O)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC.Cl,1
O=C1N=c2ccccc2=C1c1[nH]c2ccccc2c1NOCCO,1
COc1cc(C(=O)O[C@@H](C)CN2CCOCC2)cc(OC)c1OC,0
COc1ccc(C(=O)c2ccc(OC)cc2)cc1,0
CN1C=Cc2nccc3cc4c(c1c23)OCO4.Cl,1
C[C@@H](C[C@H]1OC(C)(C)O[C@@H]1C(C)(C)O)[C@H]1CC=C2[C@]3(C)[C@H](O)C[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C,1
Cn1c(=O)c2c(nc(CCC3CCCC3)n2C)n(C)c1=O,0
O=C(Nc1ccccc1)c1cc(-n2cnc([N+](=O)[O-])c2)cc(-n2cnc([N+](=O)[O-])c2)n1,0
CC(CO)Cc1ccc(C(C)(C)C)cc1,0
O=C(OCCc1ccccc1)c1ccccc1,0
CC(=O)NC(CCc1ccc(Cl)c(Cl)c1)c1cccc(=O)c(O)c1,1
Cc1[nH][nH]c(=O)c1Br,0
CCOC(=O)CN1CCC(C(=O)OCC)CC1,0
C=CCn1c(O)c2c(c1O)[C@H]1C=C[C@@H]2C1,0
COc1ccc(-c2cnnc3c(-c4cccc(C(F)(F)F)c4)cnn23)cc1,1
CC(C)OC(=O)C(NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)C1C(C)(C)CCC1(C)C,1
CC(=O)C(=Cn1ccc(=O)[nH]c1=S)C(=O)Nc1ccccc1,0
N#Cc1ccc([N+](=O)[O-])cc1,0
CCCCCCCCOC(=O)c1cc([N+](=O)[O-])c(Sc2ncnc3[nH]cnc23)c([N+](=O)[O-])c1,1
CC(=NNC(=S)Nc1ccccc1)c1cccc(C(C)=NNC(=S)Nc2ccccc2)n1,1
CN(C)c1ccc(/C=N/NC(=O)c2cccnc2)cc1,0
CO[C@H]1C=CC=C(C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]2(C)O[C@H]2[C@@H](C)[C@H]2C[C@]1(O)NC(=O)O2,1
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)CC1OC1CC(N)C(O)C(C)O1)C3=O,1
N#Cc1c(-c2ccc(Cl)cc2)c2c(nn3c4ccc5ccccc5c4nnc23)[nH]c1=O,1
O=C(O)C1(NO)CCCCC1,0
CC(C)/C(Cl)=N/OC(=O)Nc1ccc(F)c([N+](=O)[O-])c1,1
O=C(NN=Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,0
Cc1cccc(C(=O)c2cccc(Cl)c2)c1O,0
Nc1nc(N)c2cc(S(=O)(=O)c3ccc4ccccc4c3)ccc2n1,1
N=C1NN=C(c2ccccc2)[C@H](c2ccccc2)S1,0
CN(CCCNC(=O)c1cn(C)c2c1ccc1ccccc12)CCCNC(=O)c1cn(C)c2c1ccc1ccccc12,1
CCOC(=O)NC(C)C,0
CCN(CC)C(=O)c1ccc(O)c(OC)c1,0
Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CC(=O)O)C(=O)O)cc3)ccc2n1,1
O=C1CC[C@H]([C@@H]2CCc3cc(O)ccc3C2)C1,0
O=C(Cc1ccccc1)c1ccc(N2CCOCC2)cc1,0
CCN(CC)CCn1c2cc3c(cc2c(=O)c2cccnc21)OCO3.Cl,1
NS(=O)(=O)c1ncnc2[nH]cnc12,0
Cc1cc(O)ccc1O,0
Cc1ccc(NC(=S)NN=C(c2ccccc2)c2ccccn2)cc1,1
CCOC(=O)C1c2cccc(O)c2CCN1C(C)=O,0
COc1cc([C@H]2c3cc4c(cc3O[C@H](NNC(N)=O)[C@@H]2C)OCO4)cc(OC)c1OC,1
C=C1CC(COc2ccc3c(C)cc(=O)oc3c2)(c2ccccc2)OC1=O,1
Cn1c(=O)c2[nH]c(SCCN)nc2n(C)c1=S,0
CC(=NNc1cc(C)c2cc(C)ccc2n1)c1ccccn1,1
CCNC(=O)O/N=C1\CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCC)CC[C@]4(C)[C@H]3CC[C@]12C,1
COc1ccc([N+](=O)[O-])cc1F,0
COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)c(Cl)c1C(NC(C)=O)CC2,1
COc1cc2c(c3oc4c(O)cccc4c(=O)c13)[C@@H]([C@@]1(C)CO1)CO2,1
N#Cc1c(N)nc2[nH]nc(N)c2c1-c1ccc(Cl)cc1,1
CCCC[Pb](Cl)(CCCC)CCCC,1
Clc1nc(Cl)c2ncn(-c3ccccc3)c2n1,1
Cn1c(=O)c2[nH]c(N=NN3CCCCC3)nc2n(C)c1=O,0
COc1cc(Cn2c3c(c4cc(O)ccc42)C(=O)c2ccccc2C3=O)cc(OC)c1,1
CSc1nnc2c(=O)n(C)c(=O)n(C)c2n1,0
N#Cc1c(N2CCNCC2)nc2sc3cc(Cl)c(Cl)cc3n2c1=O,0
C/C(=N\NC(=O)CCc1c(C)[nH][nH]c1=O)c1ccc2ccccc2c1,0
Nc1cc(C(=O)O)c(-c2cc(O)c(N)cc2C(=O)O)cc1O,0
CC1=C(C)Cc2c(OC(=O)c3ccccc3)ccc(OC(=O)c3ccccc3)c2C1,0
CCc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1.Cl,1
CCOC(=O)C1CCCN1C(=O)C1(NC(C)=O)CCCC1,0
Nc1ccc2ccc(NS(=O)(=O)N3CCCCC3)cc2c1,1
CN(C)c1ccc(C=NNc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1,0
Cl.Cl[C@@H]1CN2CCC1CC2,0
Nc1nc(Cl)cc(SCc2ccc(Cl)cc2Cl)n1,0
Cc1ccc(OC[C@@H](O)CN2CCN(c3cccc(Cl)c3)CC2)cc1,0
C[C@H]1O[C@H](O[C@H]2[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](CO)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,1
O=C(O)CCC(=O)c1ccc(C2CCCCCC2)cc1,0
CCOC(=O)n1cnc2nc(N)nc(SC)c21,0
CN(C)Cc1cc(C(C)(C)C)cc(N2CCOCC2)c1O,0
Cn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(C)c1=O,0
COc1ccc2nc3cc(Cl)ccc3c(C#N)c2c1,0
COc1ccc2nc(-c3ccccc3)cc(Nc3cccc(C(C)=NO)c3)c2c1,1
CC1(C)CC2(C)CC(=O)C1C(C(=O)O)C2C(=O)O,0
O=C(CC(O)(c1ccccc1)c1ccc(Cl)cc1)NC(=O)c1ccccc1O,1
CCCCCCCCCCCC1=NC(C)(C)CN1CCO,1
O=C(O)c1ccc(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1,0
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O.[Na+],0
COc1cc(C2c3cc4c(cc3C(NCc3ccc([N+](=O)[O-])cc3)C3COC(=O)C23)OCO4)cc(OC)c1O,1
CO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C(\C)C(=O)O[C@@H](/C(C)=C/C=C(\C)CNC(=O)C(CO)NC=O)[C@@H](C)/C=C/C=C/[C@H](OC)CC/C=C(C)/C=C/C1,1
COc1cc(Nc2c[nH]nc2-c2ccc(Cl)cc2)cc(OC)c1OC,1
COc1cccc(CCn2c(N)c(-c3cc(Cl)cc(Cl)c3)c3ccc([N+](=O)[O-])cc3c2=O)c1,1
Cc1noc(C)c1C(=O)Nc1[nH]nc(C)c1-c1ccccc1,0
CCCOS(=O)(=O)c1ccc(C)cc1,0
Cc1cc(C)c2c(=O)cc(-c3cccc4ccccc34)[nH]c2n1,1
CCCCCCCCCCCC1N=C(N)N=C(N)N1c1cccc(Br)c1,1
C=C1C[C@@](COc2ccc3c(C)c(Cl)c(=O)oc3c2)(c2ccccc2)OC1=O,1
CC1Cn2c(nnc2-c2ccccc2O)S1,0
Cc1cc(=O)oc2c(OS(C)(=O)=O)c(OS(C)(=O)=O)ccc12,0
O=[N+]([O-])c1ccc(F)cc1,0
Nc1[nH]nc(CCCO)c1-c1nc(=O)c2ccccc2[nH]1,0
CC[C@@]1(C)CN=C(c2ccccc2)NC1,0
O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,0
Cl.Nc1ccc(O)c(N)c1,0
CC(=O)c1ccc(N2CCN(C)CC2)cc1,0
CN1C(=O)c2ccccc2O[C@]12C=Cc1c(ccc3ccccc13)O2,1
Oc1ccc(C=Cc2nnc(C=Cc3ccc(O)c(O)c3)s2)cc1O,1
CCOC(=O)Cc1c[nH]c(=S)[nH]c1=O,0
COc1cc(C2=C3C(=O)OCC3[C@H](Nc3ccc(F)cc3)c3cc4c(cc32)OCO4)cc(O)c1O,1
O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O,1
O=C(COc1ccccc1)NCC(=O)Nc1ccc(Oc2ccccc2)cc1,0
CN(C)n1c(O)c2c(c1O)[C@H]1C=C[C@@H]2O1,0
Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,1
COC(=O)c1cc(=O)nc(NN=Cc2ccccc2)s1,0
OC(COc1ccccc1Cl)CN1CCOCC1,0
C#CC1(OCCOC(=O)NC)CCCCC1,0
C[C@@H](CCBr)CCN1C(=O)c2ccccc2C1=O,0
FC1(F)C=C(c2ccccc2)C1(Cl)Cl,0
COc1cccc(/C=N/NC(=O)C2CC2)c1,0
CC(C)(O)CN(C(=O)c1ccccc1)C1CCCCC1,0
Cc1ncc(CCO)c2c1OC(C)(C)OC2,0
CN(C)CCNC(=O)c1cccc2c(NC(CCCN=C(N)N)C(=O)O)c3ccccc3nc12,1
Cc1nc(NC(=O)COc2cccc(/C=C3\Cc4ccc(Cl)cc4C3=O)c2)sc1C,0
O=[P@@]1(N(CCCl)CCCl)Oc2ccc(Cl)cc2Sc2c(ccc(Cl)c2Cl)O1,1
COc1cc(N=Nc2cccc(S(N)(=O)=O)c2)c2ccccc2c1N,1
Cc1cccc(C=NNC(=S)N2CCCCC2)n1,1
C=CC(C)=c1cc(O)c2c(=C)cc3c(=O)c4c([C@@H]5C[C@H](N(C)C)[C@@H](O)[C@H](C)O5)cc([C@@H]5C[C@](C)(N(C)C)[C@@H](OC(C)=O)[C@H](C)O5)c(O)c4c(O)c3c2o1,1
COc1ccc2c(c1)[nH]c(=O)c1c3cccc(F)c3cn21,1
CN(C)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)c1,0
Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(OC(C)C)cc12.[I-],1
O=[As]c1ccc(S(=O)(=O)Nc2ccccc2)cc1,1
Cc1ccnc2[nH]c(-c3ccc(Cl)cc3)cc(=O)c12,1
COc1ccc2nc3ccccc3[n+]([O-])c2c1,0
O=C(O)/C=C/c1ccc([N+](=O)[O-])o1,0
Cc1ccc2[nH]c(C(C#N)C(CCCO)=NCCC(=O)O)nc(=O)c2c1,0
CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C#N,0
O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,1
Cc1nc2ccccc2[nH]1,0
CC(C#N)(CCc1ccccn1)CCc1ccccn1,0
COc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccc(Cl)cc1,1
CC[Si](C)(CN)CN.Cl.Cl.Cl.Cl.[Pt+6],1
COc1ccc(C(=O)Oc2ccc(C=O)cc2OC)cc1,0
Cn1c(CO)ccc1-c1ccc(-c2ccc(CO)[se]2)[se]1,1
CC1CCC(=NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,1
O=C1c2cc([N+](=O)[O-])sc2C(=O)c2c([N+](=O)[O-])csc21,1
CN(C)c1cccc(-c2cc(=O)c3cc4c(cc3[nH]2)OCO4)c1,1
O=c1cc(-c2cccc(Cl)c2)[nH]c2cc3c(cc12)OCO3,1
COc1ccc2c(c1OC)[C@@H](CC(C)=O)N1CCc3cc4c(cc3C1C2=O)OCO4,0
C[N+](C)(C)CC(=O)N/N=C/c1cccc2ccccc12.[Cl-],0
CCn1c(C)c(C(=O)C(=O)N(C)C)c2ccccc21,0
N#CC(=Cc1c(Cl)cccc1Cl)c1ccccc1,1
O=C(NC1(C(=O)O)CCCC1)C(Cl)Cl,0
O=[N+]([O-])C(=C/C1CCCCC1)/C(=C\C1CCCCC1)[N+](=O)[O-],1
COc1cccc(C)c1N=C1NCCO1,0
Nc1ccc(I)cc1C(=O)O,0
COc1ccc(C2=NN(C(C)=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)cc1,0
CC(C)(C)c1ccc(O)c(C[N+](C)(C)C)c1.[I-],0
CC(=O)CC(=O)NC1CCc2ccccc21,0
Cc1c2ccccc2c(C)n2c1nc1ccccc12,1
Nc1cc(=O)[nH]c(=S)n1-c1ccccc1,0
Oc1cc(Cl)c(O)n1-c1ccccc1,0
CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cccc(C)n1,1
CCC(=Cc1ccc(OC)cc1OC)[N+](=O)[O-],1
O=C(O)CNC(=O)OCc1ccccc1,0
CCCCSc1ncnc2[nH]ncc12,0
COc1ccc(CC(=NC(=O)c2ccccc2)C(=O)O)cc1OC,0
CC[Si](CC)(CC)c1ccccc1,0
CCS[C@H]1O[C@H]([C@@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=S,0
CCCCCCCCOP(=O)(N1CC1)N1CC1,0
CCCCN(CN(CCCC)C1C=CCC1)C1C=CCC1,0
CC(C)=NNC(=O)CC(=O)NN=C(C)C,0
O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1O,1
CC(=NNC(=S)N1CCCC1)c1cccc(C(C)=NNC(=S)N2CCCC2)n1,1
CCNc1ncnc2c1cnn2C,0
NC(=O)Oc1cc(OC(N)=O)cc(N(CCCl)CCCl)c1,1
COC(=O)C1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)[C@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(C(=O)O)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O,1
c1ccc(CSc2nc3cncnc3[nH]2)cc1,0
O=c1[nH]cc(N(CCO)CCO)c(=O)[nH]1,0
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C=NNC(=O)C[N+](C)(C)C.[Cl-],1
C#CC(C=CCl)(CC)OC(N)=O,0
CCN(CC)CC(C)(C)C=O,0
CCO[C@@H]1CCc2c(C)nc(N)nc2S1,0
S=c1[nH]nc2sc3ccccc3n12,0
O=C(Nc1nc2ccc(F)cc2s1)c1cccnc1Nc1ccc(Cl)cc1Cl,1
S=P(N1CCOCC1)(N1CC1)N1CC1,0
CCCCC=C(C)C(C)(C#N)C(=O)OCC,0
CC(=NNc1nc2ccccc2n1C)c1cc2ccccc2cn1,1
COc1cc2c(cc1OC)[C@@H](OC)N(C)c1c-2ccc2cc3c(cc12)OCO3,1
CS(=O)(=O)O.Cc1[nH]c2c(C)c3c([nH]c4ccc(Cl)cc43)c(C)c2c(=O)c1C,1
O=C(c1ccccc1)C1CC1c1ccccc1,0
O=[N+]([O-])c1cc(Br)c2cccc3c2c1CC3,0
CC1OC2OC3C(OCC(O)C3O)OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OC(CO)C(O)C(O)C1O)C2O)C(O)C7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]3(C)CC4,1
O=C(NNC(=O)c1ccncc1)Nc1ccc(Cl)cc1,0
CCN1CCN(c2ccc(Nc3ccnc4ccc5c(nnn5C)c34)cc2)CC1.Cl,1
O=C(NN=Cc1cccc(O)c1O)c1ccccc1,1
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(=O)c1ccc(OC(C)=O)cc1)CC2,1
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Si](C)(C)C,1
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1.[Na+],0
O=[N+]([O-])c1cc(Cc2cc([N+](=O)[O-])c3cccnc3c2O)c(O)c2ncccc12,1
O=C(Cc1ccccc1F)N=C1C(=O)c2ccccc2C(=O)C1Cl,1
CC(=O)OC1CC(n2cc(F)c(=O)[nH]c2=O)OC1CO,1
c1ccc(-c2nn[nH]n2)nc1,0
N#Cc1ccc(S(N)(=O)=O)cc1,0
Nc1ccccc1C#C/C=C\C#Cc1ccccc1F,1
Nc1n[nH]c(=O)c2c1c(Br)cn2C1OC(CO)C(O)C1O,1
COCc1c([N+](=O)[O-])c(C)[nH]c(=O)c1C#N,0
N=C1N=C(N)C(c2nc3ccccc3s2)C12CCCC2,0
C=c1[nH]c2ccc(NCCN(CC)CC)c3c(=O)c4cc(O)ccc4n1c23.Cl,1
Cl.NC(N)=N/N=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2n1CCS2,1
CC(C)c1ccc([C@H]2O[C@H](C)CC(C)(C)O2)cc1,0
CCOC(=O)c1ccc(NC(=O)N=C2NCCS2)cc1,1
O=c1c2cc(O)ccc2n2nnc3ccc(NCCNCCO)c1c32,1
C[C@H]1[C@@H](OCCO[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,1
COc1cc([C@H]2c3cc4c(cc3[C@@H](OCCN)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O.Cl,1
COc1cccc(OC(=O)c2ccc(C(F)(F)F)nc2Nc2cc(Cl)ccc2C)c1,1
O=C(Cc1ccccc1)N/N=C\c1ccccc1,0
O=C1c2ccsc2C(=O)c2sc(CO)cc21,1
O=C(c1cc2c(C(F)(F)F)onc2c2ccccc12)C(F)(F)F,1
C=CCOC(=O)c1ccccc1C(=O)OC[C@@H]1CO1,0
S=c1[nH]cn[nH]1,0
CC(=O)c1cc(Nc2cc(C)[n+](C)c(N)n2)cc(C(C)=O)c1.[I-],0
CC(C)[C@H]1CCCC(C(=O)NC(Cc2ccccc2)C(=O)O)C1,0
Cc1ccc2c(=O)cc(-c3ccc4ccccc4c3)[nH]c2n1,1
COCC(=O)Oc1cc(-c2ccc(C)cc2C)c(OC(=O)COC)c(-c2ccc(C)cc2C)c1,1
O=c1cc(C(O)=NO)o[nH]1,0
COc1ccccc1C=C(C)[N+](=O)[O-],1
CNc1ncnc2[nH]ncc12,0
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl,0
CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)CC(C)C)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C,1
O=C(CCl)Oc1ccc2ccccc2c1,0
COC(=O)c1c(O)cc(OC)cc1OC,0
COC(=O)CCC(=O)c1ccc(Cl)cc1,0
O=C(O)CCCCc1ccc([N+](=O)[O-])cc1,0
O=C1C=C/C(=N/c2ccc3c(c2)Cc2ccccc2-3)O1,0
O=c1[nH]cnc(O)c1Nc1cccc(Cl)c1,0
CCN(CC)Cc1cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)CC(C)(C)C)c1O,0
O=c1[nH]c(NCc2ccccc2)nc2nc(Nc3ccc(NC(=S)Nc4ccccc4)cc3)nc(-c3ccc(O)cc3O)c12,0
CCCN(CCSSCCNc1nc(N(C)O)nc(N(C)O)n1)c1nc(N(C)O)nc(N(C)O)n1,1
N#Cc1c(N2CCCC2)nc2sc3cc(Cl)ccc3n2c1=N,0
Cc1ccc(S(=O)(=O)CS(=O)(=O)c2ccc(C)cc2)cc1,0
Nn1c(-c2cccc(O)c2)nnc1-c1cccc(O)c1,0
S=C(Nc1ccccn1)c1ccccn1,0
CCC[Pb+](CCC)CCC.Cc1ccc(S([NH-])(=O)=O)cc1,1
COc1ccc(COC(=O)c2ccc(C(C)C)cc2)cc1,0
Cl.O=C(Nc1ccc(C2=NCCN2)cc1)c1cccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1,0
CCOCC(=O)NC1CCc2cc(OC(=O)COCC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21,1
COc1ccc(P2(=S)Oc3ccccc3-c3ccccc3O2)cc1,1
N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12.[Cl-].[H+],1
CCCCCC(CN1CCOCC1)C(=O)C=Cc1ccccc1,1
CCOC(=O)C1C[C@@H](CN2C(=O)c3ccccc3C2=O)OC1=O,0
CN(C)/C=N/c1c2ccccc2nc2ccccc12,1
NC(CSSCC(NC(=O)c1ccccc1)C(=O)O)C(=O)O,0
N#C/C(=C\c1ccc2c(c1)OCO2)C(N)=O,0
COc1ccc(C(SCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1,1
C[C@]12C(C(=O)O)[C@@]1(c1ccccc1)C2C(=O)O,0
CN(C)C1C(=O)C(C(=O)NCc2nc3c(S)ncnc3[nH]2)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,1
CN(C)S(=O)(=O)c1ccccc1N=C=S,0
COC(=O)NC1C(C)OC(OC2CC=C(C)C3C=CC4C(OC5CC(OC6CCC(OC7CC(O)C(OC8CCC(O)C(C)O8)C(C)O7)C(C)O6)C(OC(C)=O)C(C)O5)C(C)CC(C)C4C3(C)C(=O)C3C(=O)OC4(CC(C=O)=CC(O)C4C=C2C)C3=O)CC1(C)[N+](=O)[O-],1
CC(C)(C)OC(=O)N1C[C@@H](COS(C)(=O)=O)c2ccc(O)cc21,1
Cc1ccc([C@@]2(O)CC(c3ccc([N+](=O)[O-])o3)=NN2C(=O)COc2ccc(Cl)cc2)cc1,1
C=C(CCC/C(C)=C/C=C/[C@H](C)CCCc1ccoc1)C[C@@H]1OC(=O)C(C)[C@@H]1O,1
CCCCCC(O)(CCCC)CCCC,0
O=C(O)CCCCCC1=CCCCC1,0
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1ccc(O)cc1,1
C1CCN(C[C@@H]2CCCCN2)CC1,0
Cc1cccc(-c2cc(=O)c3cc(C)cnc3[nH]2)c1,1
Cn1ncc2c(=O)[nH]c(N)nc21,0
O=C(O)CCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O,0
Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O,0
COc1ccccc1C=C[N+](=O)[O-],1
Cn1c(=O)c2nc(SCc3ccccc3)n(C)c2n(C)c1=O,0
CCCCCCC=CCCCCCCCC=Cc1c(O)c(OC)cc(O)c1CN1CCN(C)CC1.Cl,1
CSc1nc(=O)c(N=Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)c(N)[nH]1,0
CC(=NNC(=S)N1CCCCCC1)c1cccc(C(C)=NNC(=S)N2CCCCCC2)n1,1
CCCC(C(C)=O)C(C)=O,0
CN1CC[C@@H](c2c[nH]c3ccccc23)C1,0
N#CCCN1CC1,0
CCCCC(CC)OC(=O)Cc1ccccc1,0
CN(CCCOS(C)(=O)=O)CCCOS(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1,0
COc1ccccc1-n1c(O)cc(Sc2ccccc2N)c1O,0
O=C(O)C(=Cc1ccco1)C(=O)O,0
BrC1(Br)C2CCC=CCCC21,0
Cl.N=c1nc(N)ss1,0
O=C(NCCSSCCNC(=O)c1ccccc1)c1ccccc1,0
NC(=S)N1N=C2c3ccccc3CCC[C@H]2[C@@H]1c1ccccc1,1
C[C@@H](Cc1ccccc1)N(C)CC1C(=O)C2CC[C@@H]1C2,0
COC(=O)c1cc(N=c2ccc(=O)c3c(O)c4c(=O)ccc(=[N+]([O-])O)c4c(O)c23)cc(C(=O)OC)c1,1
Clc1ccc2c(=Nc3ccccc3)cc[nH]c2c1.O=P(O)(O)O,0
CCC[C@@H](C)CC1(CCO)C(=O)NC(=S)NC1=O,0
N=C(Nc1ccccc1)N[N+](=O)[O-],0
CC=Cc1ccc(O)c(OC)c1,0
Cc1c(N)nc([C@@H]2CC(=O)N2CC(N)C(N)=O)nc1C(=O)NC(C(=O)N[C@@H](C)[C@@H](O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCNC[C@H](C)O)cs2)cs1)[C@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1,1
S=C1CC(c2ccccc2)Sc2cc(Cl)ccc2N1,1
COC(OC)c1cccc([N+](=O)[O-])c1,0
CC(C)N(C(N)=O)c1ccc2c(c1)OCO2,0
Nc1ccc(F)cc1[N+](=O)[O-],0
BrC[C@](Br)(c1ccccc1)c1ccccc1-c1cc(-c2ccccc2)cc(-c2ccccc2)n1,1
COc1cc2c(cc1OCCCCOc1cc(-c3ccc(F)cc3)nc(C)n1)N=CC1CCCN1C2=O,1
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,1
Cc1cccc(N2C(=O)C=CC2=O)c1,0
Cc1ccc(C2(O)CC(c3ccc([N+](=O)[O-])o3)=NN2C(=O)COc2ccccc2Cl)cc1,1
Cc1sc(=NN=C2C(=O)Nc3ccc(Br)cc32)n(C2CCCCC2)c1O,1
O=S1(=O)CCN(c2ccccc2CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)CC1,1
Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO,1
CC(C)(C)C#C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1,0
CCOC(=O)c1ccccc1OCC,0
Cc1ccc([S@](=O)ONc2cccc(NO[S@@](=O)c3ccc(C)cc3)c2)cc1,0
COc1ccc2c(c1)[nH]c(=O)c1c3cc(OC)c(OC)cc3cn21,1
O=c1nc2c(c[nH]1)CCc1cn(Cc3ccccc3)cc1-2,0
COCCOCC(=O)O,0
CC(=O)O[C@H]1C[C@@H]2[C@H]([C@H](OC(C)=O)C[C@@H]3C[C@]4(CC[C@@]32C)OOC2(CC[C@H](C)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(N)=O)[C@@]12C,1
O=C1NC(O)C(O)N1,0
Cc1cc(C)c(-c2cc(O)c(-c3c(C)cc(C)cc3C)cc2O)c(C)c1,1
CCCCC1(CCO)C(=O)NC(=S)NC1=O,0
COc1cc2cc(C(=O)Nc3cc(N)c4ccccc4c3CCCl)[nH]c2c(OC)c1OC,1
O=C(NCCCl)NCCN1c2nc3ccccc3cc2Sc2cc3ccccc3nc21,1
Cc1c(C#N)c2nnn(-c3cccc(Cl)c3)c(=O)n2c1-c1ccccc1,1
OCCc1ccc2ccccc2n1,0
CCN1C(c2ccccc2)=CC(c2ccccc2)(C(Cl)(Cl)Cl)C=C1c1ccccc1,1
COc1ccc2[nH]c3c(C)c4ncccc4c(C)c3c2c1,1
Nc1ccc2c(c1)[nH]c(=O)c1ccccc12,0
O=C(Cc1ccc(Nc2ccnc(C(F)(F)F)c2)cc1)Nc1cc(Cl)ccc1O,1
CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(F)cc2)cc1,0
CCN(CC)CCNc1ccc2ncn3c4cc(OC)c(OC)c(=O)c4c(O)c1c23,1
COC(=O)CCc1ccc(N)cc1.Cl,0
COc1cc2c3c(c4ccc(O)cc4c2cc1OC)[C@@H](O)[C@@H]1CCCN1C3,1
CC(C)c1cc(N=O)cc(C(C)C)c1O,0
O=C1C(=Nc2cccc(O)c2)C(Sc2ccccc2)C(=O)N1Cc1ccccc1,1
COc1cc(CC2C(=O)OCC2C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC,0
COc1cc2nc(Cl)nc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2cc1OC,0
CCOC(=O)C(C#N)=C(C)C1CC1,0
NCCCn1c2ccccc2c2c3c(O)[nH]c(O)c3c3c(c21)=CC[C@@H](O)CC=3.O=C(O)C(F)(F)F,1
CC[C@H](C)[C@@H]1NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C2C[C@H](O)CN2)[C@@H](C)OC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C)C(=O)C(C(C)C)OC(=O)C[C@H]1O,1
C=CC(=O)OCCN(C)C,0
CC[As](CC)SC[C@@H](O)CO,1
O=C1C(O)CCN1Cc1ccccc1,0
O=[N+]([O-])c1ccccc1-c1ccccc1,0
Nc1ncnc2c1cnn2C1CCCCC1,0
Cc1cccc2nc3cccc(C(O)=NCCN(C)C)c3nc12.Cl,1
Cc1cccc(C=NNC(=S)N2CCCC2)n1,1
O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc([N+](=O)[O-])o2)CC1(O)c1ccccc1,1
CCN(CC)CCCNc1ccc(C)c2sc3ccccc3c(=O)c12,1
O=C(O)c1ccc(Cl)cc1,0
O=C1C(Cl)C(=O)C2(Cl)C(Cl)=C(Cl)C12Cl,0
COc1ccccc1/C=N/N=C/c1ccccc1OC,0
CCN(CC)C(=NC(C)(C)C)c1ccccc1,0
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OC3C(O)=NO)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O,1
CCCCOP(=O)(CCc1ccccn1)OCCCC,0
NC1=C(Cl)C(=O)C(N)=C(Cl)C1=O,0
Cc1c(NC(=O)C(=NNC(=S)N=N)C2C(=O)CC(C)(C)CC2=O)c(O)c2ccccc2c1O,1
Cn1c(O)c(N=NC(N)=S)c2ccccc21,0
COC(=O)[C@@]12OC[C@]34[C@@H]([C@@H](O)[C@H]1O)[C@@]1(C)CC(=O)C(OC(=O)C[C@H](C)C(F)(F)F)=C(C)C1C[C@H]3OC(=O)C(O)[C@@H]24,1
N=c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c2[nH]c(Br)nc12,0
Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1ccc(Cl)cc1,1
CC12CCC(OC(=O)Nc3ccccc3)CC1=CCC1C2CCC2(C)C(=NOC(=O)Nc3ccccc3)CCC12,1
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)c5cc([N+](=O)[O-])cn5C)cc3)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O,1
CN1CC[C@@]23c4c5ccc(Oc6nnnn6-c6ccccc6)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@]3(O)[C@@H]1C5,1
CCCCCCOC(=O)c1ccccn1,0
CN(C)C(=O)Nc1ccc(Cl)cc1,0
CCOC(=O)C1(N)CCCCC1,0
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1,1
COC(=O)CCN1CC1(C)C,0
Clc1ccc2[nH]c(C(Cl)(Cl)Cl)nc2c1,0
CCN1Cc2c(C=Cc3ccccc3)nc3ccc(OC)cc3c2N(c2cccc(Cl)c2)C1,1
Cc1ccc(N=C2CC(=O)C(=O)c3ccccc32)c(C)c1,1
COc1ccc(C=C2C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1,1
CCOC(=O)c1ccc(Nc2sc(C(=O)c3cccc([N+](=O)[O-])c3)c(N)c2C#N)cc1,1
CCOC(=O)C(C(=O)OCC)c1ccc(Cl)cc1,0
Cc1ccccc1NC(=O)C(=O)Nc1ccccc1C,0
Fc1ccc(C(OCCN2CC[C@H]3CC[C@@H](C2)N3C/C=C/c2ccco2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O,1
C=C1C(=O)O[C@@H]2C[C@H]1[C@H](O)C/C(C)=C/CC/C(C)=C/[C@@H](O)C[C@H]2C,1
C#CC1(O)CCC(C(C)(C)C)CC1,0
COc1ccc2nc3ccc(OC)cc3c(SCCCl)c2c1,1
CC(=O)O[C@H]1CC[C@H](C2CCCCC2)CC1,0
O=S(=O)(/C=C/C=C/[S@@+]([O-])c1ccccc1)c1ccccc1,1
CCCCCCCCSC1=CC(=O)C(OC)=C(OC)C1=O,1
COC(=O)/C=C1\CC[C@H]2[C@@H]3C[C@@H](F)[C@@]4(O)CC(=O)CC[C@]4(C)C3C(=O)C[C@]12C,0
CCO[C@@H]1CCC[C@@H](n2cnc3c(=S)[nH]cnc32)O1,0
COc1cccc(-c2cc(=O)c3cc(N)ccc3[nH]2)c1,1
Cc1nc2n(c1C(=O)N(C(=O)c1c(C)nc3n1CCS3(=O)=O)c1ccccn1)CCS2(=O)=O,0
CCN(CC)Cc1ncccc1O,0
CC[C@]1([N+](=O)[O-])CO[C@H](c2ccccc2)OC1,0
Nc1cc(Nc2ccc(Cl)c(Cl)c2)nc(N)n1,0
O=C(/C=C/c1cccc2ccccc12)c1cccc2ccccc12,1
Cc1cccc(/C=N/OCCc2ccccc2)n1,0
CCCCCCCCCCCCCC[SH](C)C.Cc1ccc(S(=O)(=O)O)cc1,1
C[C@@H](Sc1ncnc2[nH]cnc12)c1ccccc1,0
CNC(=O)Oc1ccccc1C1CCCCC1,0
CC1CCCC=CC2CC(OC(=O)CN(C)C)CC2C(O)C=CC(=O)O1,1
[O-][n+]1onc(-c2ccccc2)c1-c1no[n+]([O-])c1-c1c(-c2ccccc2)no[n+]1[O-],1
COc1ccc(C)cc1NC(=O)ON=C1CCCCC1,0
CC1(C)CC(=O)C(CSC(=O)c2ccccc2)C(=O)C1,0
CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4C(C(=O)OCCCCCCCCCCCCCCCC(=O)O)[C@]5(CCC[C@@H](C)O5)N=C(N2)N34)O1.Cl,1
O=c1cc(SCc2ccc(Cl)cc2Cl)[nH]cn1,0
CC1=CC(C)(C)NC(=S)N1c1ccc(C)cc1S(=O)(=O)O,0
CCCCN(C#N)c1ccccc1,0
CC(=O)O.Nc1nc(N)nc(NCc2ccccc2)n1,0
[N-]=[N+]=NCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3,1
O=c1[nH]nc(-c2ccccc2)c2[nH]c3c4ccccc4ccc3c12,1
Fc1ccc2[nH]cc(SSc3c[nH]c4ccc(F)cc34)c2c1,1
Cc1c([N+](=O)[O-])cc(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1[N+](=O)[O-],0
COc1ccc(-c2ccc(=O)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1,0
C=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(C(=O)Nc2ccccc2N)cc1,1
Cl.Nc1c2ccccc2nc2ccccc12,1
Cc1nn(C)c(=S)n(C)c1=O,1
c1ccc(Cc2nc3ccccc3s2)cc1,0
O=[N+]([O-])c1cccc([As]=[As]c2cccc([N+](=O)[O-])c2)c1,1
O=C(CCCCCC1CCCCC1)OCc1ccccc1,0
O=c1cc(-c2ccccc2)[nH]c2ccc(N3CCOCC3)cc12,1
CCC[C@@]1(c2ccsc2)NC(=O)NC1=O,0
C=CCN(C(=O)CNC(=O)C(F)(F)F)c1cc(OCc2ccccc2)c2c(c1)c(C)cn2S(=O)(=O)c1ccccc1,1
CCCCCCSCCCCCC,0
CSc1nc2ccccc2[nH]1,0
COc1cc(C=NNC(=O)c2ccc(C(F)(F)F)nc2Nc2ccc(Cl)cc2C)ccc1O,1
C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)CN(C)C)C[C@H]2[C@H](O)/C=C/C(=O)O1,1
Clc1ccc(CN2COc3c(cc(Cl)c4cccnc34)C2)cc1,1
Cc1ccc(C(=O)C2CC2)cc1C,0
CCN(CC)CCN1CCN=c2c3cc(OC)ccc3n3cnc4ccc1c2c43,1
Cc1ccccc1CC(=O)O,0
COc1cc([N+](=O)[O-])c2ncccc2c1[N+](=O)[O-],1
CC[C@@H](C)Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0
Nc1cc(C(=O)c2ccccc2C(=O)O)ccc1Cl,0
O=S(=O)(SC1=NCCN1)c1ccccc1,0
COc1ccc(CNc2nc(NCc3ccc(OC)cc3)nc(NC(C)C)n2)cc1,1
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N=C2C(=O)N(Cc3ccccc3)C(=O)C2Cl)cc1,1
CCOC(=O)C=C(C(=O)OCC)n1cc(C)c(=O)n(C(=CC(=O)OCC)C(=O)OCC)c1=O,1
CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1,1
Cc1ccc(S(=O)(=O)n2oc(=O)c(C3CCCCC3)c2N)cc1,0
N#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc(=S)[nH]c1N1CCN(Cc2ccccc2)CC1,0
CC(=O)N(N=O)c1c(Br)cc(C)cc1Br,0
COC(=O)C1CCCN1C(=O)C1C(C)=NC(=S)N[C@@H]1c1cc(OC)c2c(c1)OCO2,0
CCOP(=O)(OCC)Oc1cc(C)c(N(C)C)c(C)c1,0
CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+],0
CCOP(=O)(Cc1ccc(N(CCO)CCO)cc1)OCC,0
CC(=O)OC1=C2C(C)C(OC(=O)C(O)C(NC(=O)c3cccc(Cl)c3)c3ccccc3)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C1=O)C2(C)C,1
CC1=C(C#N)[C@]23C(=O)c4ccccc4C(=O)C2C(=O)C=C[C@]3(O)N1,1
O=C(/C=C/c1ccco1)c1ccc(F)cc1,0
CC(C)(C)OC(=O)CC(C)(O)c1ccc(Cl)cc1,0
O=C(OCCc1ccccc1)c1ccccc1,0
NCCCNCCCNc1nc2ccccc2c2[nH]c3ccccc3c12,1
CC(=O)N(Cc1ccccc1)c1cc(O)n(Cc2ccccc2)c1O,0
Cc1ccc(C(=NN=C(N)N)C2CC2)cc1.Cl,0
CN(C)c1ccc(/C=C2\C[C@H]3[C@@H]4CCc5cc(OCCN6CCCC6)ccc5[C@H]4CC[C@]3(C)C2=O)cc1,1
CN(C)CCC(=O)N1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1.Cl,1
Cc1cc(C)nc(NC(=O)Nc2ccccc2)c1,0
O=c1[nH]cccc1[N+](=O)[O-],0
Nc1ccc2[nH]c(=S)sc2c1,0
CCCC(=S)N1CCN(c2ccccc2)CC1,0
CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O,0
O=C(O)CN1CSC(=S)N(CC(=O)O)C1,0
CCOC(=O)c1nnc(-c2ccccc2)nc1Cl,0
Oc1ccc(CCNc2nc3ccccc3c3[nH]c4ccccc4c23)cc1,1
O=C(NCc1ccco1)Nc1cccc(-c2ccccc2)c1,0
C[C@H]1[C@@H](OCC(CO[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)=NOCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,1
Cc1ccc(C)c2c1CCC(C)C2=O,0
N=C(N)NS(=O)(=O)c1ccc(NCc2c3ccccc3nc3ccccc23)cc1,1
N#Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C#N)cc34)c2c1,1
OCCn1c(O)c2c(c1O)[C@H]1C=C[C@@H]2C1,0
O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccccc23)cc1,1
CC(=O)Nc1cc(Cl)ccc1F,0
N#Cc1c(Cl)c2cc([N+](=O)[O-])ccc2n2c1nc1ccccc12,1
CN(C)c1ncccc1O,0
O=c1c(=O)c2ccccc2c1=O,0
O=C(O)c1cc2c(ncc3c(=O)n(-c4ccccc4)[nH]c32)s1,0
N#Cc1c(N/N=C/c2c(Cl)cccc2Cl)nc(N)nc1N1CCCC1,1
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CC[C@]4(C)[C@@H]3CC[C@@]21C.N,0
CC(C)(C)C1CCC(N)CC1,0
CC(C)(C)NCC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.O=P(O)(O)O,1
CCOC(=O)C1C(=O)NC(C(=O)OCC)(C(=O)OCC)[C@@H]1[C@H](C)CC,0
CN(C)CCN=C(O)c1cccc2cc3cc(O)ccc3nc12.Cl,1
COc1ccccc1NC(=O)Cc1nc(=O)[nH]c(=O)[nH]1,0
O=C(O)COc1ccc(-c2ccc(Br)cc2)cc1,0
O=C(O)C=CC(=O)CCc1ccc2c(c1)OCO2,0
O=C(NNC(=O)c1cccc2ccccc12)c1ccc(Br)cc1,0
Cc1cc(C)c2c(=N)c3ccccc3n(CCCCCCO)c2n1,1
O=C1NCC(Nc2ccccc2)C(=O)N1,0
Nc1cccc(S(=O)(=O)Nc2ccccc2)c1,0
Cc1cn2c(/C=N/Nc3ccccn3)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1.Cl,1
CC(=O)N=C1C=C(NC(C)=O)C(=O)c2ccccc21,1
CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,0
Cc1c(Cl)cccc1N=Cc1ccc2c(c1)OCO2,0
COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCO)c2c1,1
COc1cc([C@@H]2SC(C)C(=O)N2NC(=O)C(O)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1O,0
Nc1nc(N)c(N=Nc2ccc(S(=O)(=O)O)cc2)c(N)n1,0
CCN1C(=O)C[C@H]2CCC[C@@H]1C2,0
NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,1
CN(C)CCCNc1ccc2nnn3c4ccc([N+](=O)[O-])cc4c(=O)c1c23,1
CC(=O)c1csc2c1C(=O)c1ccccc1C2=O,1
O=[N+]([O-])c1cc2c(c3nonc13)OCCCCO2,1
c1ccc([C@@H]2N[C@@]3(CO[Si](c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@H]4CN[C@@H]2[C@H]43)cc1,1
c1ccc(C2=NN(c3ccccc3)C3=C4N(c5ccccc5)N=C(c5ccccc5)N4c4[nH]c(-c5ccccc5)cc4N23)cc1,0
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]4O)CC(=O)[C@@]3(C)C[C@H]12,1
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O,1
O=C(Nc1csnn1)c1csnn1,0
CCN(CC)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2OC(=O)C=Cc2ccccc2)c(OC(=O)C=Cc2ccccc2)c1,1
CN(C)CCn1nc2c3ccccc3nc3c(=C(O)NCCCN(C)CCCNC(O)=c4ccc5c6c4nc4ccccc4c6nn5CCN(C)C)ccc1c32,1
Br.CN(CCCCN(C)CCc1ccc(Cl)c(Cl)c1)CCCCN1CCCC1,1
CC(C)(C)N(Cc1ccccc1)C(=O)/C=C\[S@@+]([O-])c1ccccc1,1
O=c1[nH]c(=S)[nH]c2nccnc12,0
O=C(CCNCc1ccccc1)c1ccccc1,0
CCCC(O)c1ccc(C)cc1,0
NC(=S)NN=Cc1ccc(Cl)s1,0
NCCCN1CCN(CCCN)CC1.O=C(O)CCCCC(=O)O,0
CC1C(=O)c2ccccc2CC1C(=O)O,0
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,1
OCCN1CCN(c2ccc(Cl)cc2)CC1,0
C=C[C@@H]1CC=CCC1,0
CCN(CC)c1ccc2nc3c4ccccc4/c(=N/C(=O)c4ccccc4-c4c5ccc(N(CC)CC)cc5[o+]c5cc(N(CC)CC)ccc45)cc-3oc2c1.[Cl-],1
CC1=CC(C)(C)NC(=S)N1,0
CC(=O)Oc1cc2c(c3ccccc13)CCC2=O,0
CC(C)(C)c1cc(C(C)(C)C)c(S[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(O)c1O,1
Cc1ccc(O)c(Cc2ccc(Br)cc2)c1,0
CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.[Cl-].[H+],0
c1ccc(C2OCC3(CO2)COC(c2ccccc2)OC3)cc1,0
N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1.O=S(=O)(O)O,0
Cc1sc2ccc3ccccc3c2[n+]1C.[I-],0
NC(=O)C1(NC2CCCCC2)CCN(Cc2ccccc2)CC1,0
O=S(=O)(OCCCl)OCCCl,0
Clc1ccc(I)cc1,0
Nc1[nH]c(=S)ncc1Oc1ccc(Cl)cc1Cl,0
C[C@@H]1CCN[P@](=O)(N(CCCl)CCCl)O1,0
CCOC(=O)Nc1c(Cl)[nH]c(=O)n(C)c1=O,0
COc1cc2c(cc1[N+](=O)[O-])C(=O)C(Br)(Br)CCC2,1
OC1(O)CCN(Cc2ccccc2)CC1,0
Cc1cc2nc3c(C)c4ccccc4c(C)n3c2cc1C,1
CC(=O)N1N=C(c2cc(C)ccc2O)C[C@H]1c1cccc(Cl)c1,1
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@]2(C)O,0
CCOC(=O)C1=NNC(C(=O)c2ccccc2)[C@@H]1c1ccccc1,1
O=C(Nc1nncs1)c1ccncc1,0
Oc1ccc(I)c2cccnc12,1
COc1cccc(OC(=O)c2ccccc2Nc2ccnc(C(F)(F)F)c2)c1,1
Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCCNc1cc(C)[n+](CCCCCCCCCC[n+]2c(C)cc(N)c3ccccc32)c2ccccc12.[I-],1
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(C)=O)C[C@@H]1O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C3=O,1
COc1ccc(C(O)(c2ccccc2)c2nccc3ccccc23)cc1,1
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)C=C[C@]4(C)C3=CC[C@@]21C,0
COc1ccc(CCNC2=CNCC2)cc1OC,0
CC(=O)N1CCc2ccc(N)cc21,0
Cc1ccc2[nH]c(-c3ccc(N)c4ccccc34)nc2c1,1
Cl.N=C(N)SCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1
CCN(CCCl)CCCCNc1c2ccccc2nc2ccc(OC)cc12.Cl,1
O=[N+]([O-])c1cc(Cl)ccc1Nc1ccccc1,0
COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC.O=S(=O)(O)CCO,1
CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0
COc1ccc2nc3c4c(nccc4c2c1)-c1ncccc1C3=O,1
CC[C@]1(OC(=O)CNC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl,1
CSc1nc2c(c(C)c(C)n2CCCC(=O)O)c2nc(O)cn12,0
O=C(CSc1nnc(-c2ccco2)o1)NNC(=O)c1ccc(Cl)cc1,0
O=Nc1ccc(O)c2ccccc12,1
CSc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)O[C@@H]1O,1
CC(=O)[C@]1(O)C=C2C(=O)c3c(c(O)c4c(OCc5ccccc5)cccc4c3O)C(=O)C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1.Cl,1
CC1CNC(C)CN1,0
Cn1c(N)c(NC(=S)NC2CCCCC2)c(=O)n(C)c1=O,0
COc1ccc(C#Cc2ccc(=O)oc2-c2cc(OC)c(OC)c(OC)c2)cc1O,1
CC(=NNC(=S)N1CCCCC1)c1ccccn1,1
O=[N+]([O-])c1ccccc1-c1ccccc1,0
O=C1C(=Cc2ccccc2O)COc2ccc(-c3ccccc3)cc21,0
COc1ccc([Se][Se]c2ccc(OC)cc2OC)c(OC)c1,1
CCCCC(=S)SSC(C)(C)C,0
COc1cc2c(cc1C)NC(=O)/C2=C\c1ccncc1,1
N#Cc1ccc(N)cc1OCCCN1CCCCC1.O=P(O)(O)O,0
CC(=O)OCCCC1CO1,0
O=C(O)CO[C@H]1CC(=O)N2c3ccccc3[C@]34CCN5C(=O)C(=O)C(C[C@H]53)[C@H]1[C@H]24,0
CCCCCOC(=O)c1cccc([N+](=O)[O-])c1,0
CCC(Br)C(N)=O,0
CCN1/C(=C/C=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[Cl-],1
Br.C(CCSC1=NCCN1)CSC1=NCCN1,0
O=c1[nH][nH]c2c1CCCCC2,0
NC(CCSc1ccccc1N=Cc1ccccc1O)=NO,0
Cc1cc(C)c2c(=N)c3ccccc3n(CCCCCCCCn3c4ccccc4c(=N)c4c(C)cc(C)nc43)c2n1.Cl,1
CC(=O)ON(C(C)=O)[C@@H]1[C@@H]2OC3(CCCC3)O[C@@H]2O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1,1
CN(C)[C@@H](Cc1ccccc1)c1ccccc1,0
COc1nc(Cl)nc(Cl)n1,0
Cn1c(COC(=O)Nc2ccccc2)c(COC(=O)Nc2ccccc2)c2ccc3cc(Cl)c(Cl)cc3c21,1
CCCCCC[C@](C)(O)C(C(=O)O)c1ccccc1,0
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,0
Cn1c(=O)c2[nH]c(-n3nc(-c4ccccc4)cc3N)nc2n(C)c1=O,1
COC(=O)c1c(C)ccc2c(O)c3c(cc12)C(=O)c1c2c(cc(O)c1C3=O)C1(C)OC(C)(O2)C(O)C(N(C)C)C1O,1
CCOC(=O)CCNCCSP(=O)(O)O,0
COc1cccc([C@H]2NC(=O)c3c(N)n[nH]c3S2)c1O,0
COc1ccc(C(C#N)=Cc2ccccc2OC)cc1,1
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]1(C)O[C@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2,1
O=C(NNC(=O)c1cccc2ccccc12)c1ccc(F)cc1,0
Cc1c(Cl)cc(C(C)(C)C)c(O)c1Cc1c(C)c(Cl)cc(C(C)(C)C)c1O,1
Cc1ccc(C2=NN=C3C(c4ccccc4)=Nc4ccccc4N3C2)cc1,1
CC(C)(O)CONc1c(C2=c3ccccc3=NC2=O)[nH]c2ccccc12,1
O=C(O)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1,1
COc1cc2c3c(n(CCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2,1
O=C(N/N=C/c1ccc(Cl)cc1)c1ccccc1Nc1ccnc(C(F)(F)F)c1,0
CN(C)CCNc1ccc2ncnc3c2c1C(=O)c1ccccc1-3,1
CCCC[Sn+](CCCC)CCCC.[O-]c1ccc(Cl)cc1Cl,1
O=c1[nH]c([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc2c1c(=O)oc1ccccc12,1
COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O,1
CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(Cl)cc1-2,0
CS(=O)(=O)O.Cc1cnc(NCCCN(C)C)c2c1[nH]c1ccc3cc(O)ccc3c12,1
O=[N+]([O-])c1c[nH]cn1,0
CC(=O)OCc1cc(CCC(=O)NCCNc2c3ccccc3nc3ccccc23)cc(COC(C)=O)c1O[Si](C)(C)C(C)(C)C,1
CCN(CC)CCNC(=O)c1cccc2cc3ccccc3nc12.Cl,1
CC(C)(C)c1ccc(O)cc1,0
COc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)c(C#N)c(N3CCOCC3)n2)cc1O,1
CN(C)CCNC(=O)c1cccc2c(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3nc12,1
Cc1cc(I)nc2ccccc12,0
CCN(CC)CCOc1ccc(C=NNc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1,0
Nc1ccc(Br)cc1,0
Cc1cccc(N2CCN(C(=S)c3ccc4c(c3)OCO4)CC2)c1,1
CC=CC(=O)Oc1cccc2cccnc12.Cl,1
COc1cc(C2(C#N)CCN(C)CC2)cc(OC)c1OC,0
O=c1[nH]c2[nH]c(Br)nc(=O)c2[nH]1,0
NC(=O)Cc1ccc2c(c1)[nH]c1ccccc12,0
COc1ccc2c(c1)c([C@]1(O)C[C@@H](CSC#N)OC1=O)cn2C(=O)c1ccc(Cl)cc1,0
CCCCCCCCCC1=NC(C)(C)CN1C[C@H](C)O,0
CCOC(=O)N(Cc1ccccc1)c1ccccc1,0
CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.O=C(O)C=CC(=O)O,1
Nc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1cc2cc(NC(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(N)c5ccccc65)cc4c3)ccc2[nH]1,1
Cc1n[nH]c(=S)n1N,0
O=c1[nH][nH]c(=O)c(Cl)c1Cl,0
CCO[C@@H]1Oc2ccc(C)cc2C(=O)C1C=Nc1cccc(S(N)(=O)=O)c1,0
COc1cc2c(c(O)c1O)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,1
CCCCNc1nc(N)ncc1[N+](=O)[O-],0
N#CC(c1ccc(Cl)cc1)c1ccc(N=O)c(Cl)c1,1
[SeH]=P(c1ccccc1)(c1ccccc1)c1ccc(C(c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1,1
COc1ccc([C@@H]2NN=C3c4ccccc4CC[C@@H]32)cc1,1
CCCCNc1cc(Cl)nc(N)n1,0
O=C1c2cccc(NCCCNCCO)c2C(=O)c2cccc(NCCCNCCO)c21,1
COc1cc(/C=C/C(=O)c2c(C)nc3ccccc3c2C)ccc1OCCCN1CCN(C(=O)c2ccco2)CC1,1
COc1cc2c(cc1OCCCCCOc1ccc(-c3nc4ccccc4s3)cc1)N=CC1CCCN1C2=O,1
CCCCCCCCC(=O)NCCN(CCN)C(=O)CCCCCCCC,1
Clc1ccc(C2=NCCN2)cc1,0
CCOc1ccc(NC(=O)C2CCCN(C)C2)cc1,0
CCCCCCOC(=O)N1CCCC[C@H]1CCC,0
CSc1nccnn1,0
O=C1c2ccccc2C[C@@]12Cc1ccc3c(c1C2=O)CCCC3,1
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2[nH]cnc2n1,0
CCC1(CC(C)C)C(=O)NC(=S)NC1=O,0
CCC1(O)CC2CN(CCCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1.COS(=O)(=O)O,1
CNC(=S)NN=C(C(=NNC(=S)NC)c1ccccn1)c1ccccn1,1
COC(C)(C)C=Cc1[nH]c2ccccc2c1CC(=O)NCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1,1
COc1ccc(C(=O)c2ccccc2C(=O)c2ccccc2)cc1,0
Oc1cccc(C=NNc2ccccn2)c1,0
COC(=O)/C=C\C(C#N)(C#N)N=Cc1ccc(C)s1,1
c1ccc2nc(NN=C3CCCCC3C3CCCCC3)ccc2c1,1
Cc1ccc(NC(=O)N2CCCCC2)cc1NC(=O)N1CCCCC1,0
Oc1[nH]c(O)c2c1C1C=CC2C1,0
CN=C1CCCCN1,0
CNC(=O)c1nn(C)c(=O)[nH]c1=O,0
CC1(c2ccccc2)CCC(=O)NC1,0
CCCCCC[C@H]1N=C(N)N=C(N)N1c1cccc(Cl)c1.Cl,1
CC(C)(CN1CCCCC1)C(=O)/C=C/c1ccc(Cl)c(Cl)c1.Cl,1
CS(=O)(=O)Oc1ccccn1,0
OCC1NCCCC1O,0
O=C(O)CCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O,0
CNC(=O)Oc1ccc(OC)cc1,0
COC(=O)C1(NC(=O)CNC(=O)OCc2ccccc2)CCCC1,0
C[N+](C)(C)CC1CCCC1=O.[I-],1
NC(=O)c1cc(N)nc(N)n1,0
CC(=O)N[C@H]1CCC[C@H](NC(C)=O)C1,0
Cn1cnc([N+](=O)[O-])c1N=C(N)N,0
COc1cc2c(cc1OC)C(Cl)C(c1ccc(Cl)c(Cl)c1)=C2Cl,1
CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1.Cl,0
COc1ccc2c(c1)/c(=C/C#N)c1c3ccccc3[n+](C)n21.O=S(=O)([O-])C(F)(F)F,1
ClCc1ccc(Cn2cnc3c(Cl)ncnc32)cc1,1
O=C(Cc1ccccc1)NCC=NO,0
Cc1ccc(O)c(N2C(NCc3ccco3)=NS(=O)(=O)c3cnccc32)c1,0
C[C@@H](Cc1ccccc1)N(C)Cc1nc([C@@H]2CCC(=[N+]([O-])O)O2)no1,1
Cc1ccc(Nc2cc(=O)[nH]c(N)n2)cc1C,0
COc1cccc(Br)n1,0
CN(CCCl)CC1OC(O)C(O)C(O)C1O,0
Cc1cc2nc(CO)[nH]c2cc1C,0
C[n+]1c2ccccc2c(NC2CCNCC2)c2[nH]c3ccccc3c21.Cl.[Cl-],1
N#CCCN(C(=S)Nc1cccc(C(F)(F)F)c1)C1CCCCC1,0
COC1=NC(=C(c2ccccc2)c2ccccc2)OC1=O,0
Cc1c[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5[nH]cc(C)c65)cc4c3)ccc2[nH]1,1
CC(=O)Nc1ccc(C=NNC(=O)C2CC2)cc1,0
CCC(CC)NC(C)CO,0
O=C1NC(=S)SC1=Cc1cc(Cl)cc(Cl)c1O,0
COc1cc(C#Cc2ccc(=O)oc2C#Cc2ccccc2)cc(OC)c1OC,1
O=C(C[n+]1ccc2ccccc2c1)c1cccs1.[I-],0
CSC(=S)NCC(=O)O,0
N#Cc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],1
Cn1c2cc3c(oc-2nc1=N)-c1ccccc1O[C@H]3O,0
ClC(Cl)=C1C(=C(Cl)Cl)C(Cl)(Cl)C1(Cl)Cl,1
CCCCCCCCCCCCCCCCCC1=NC(C)(C)CN1CCO,1
O=c1cc(-c2ccccc2)[nH]c2ccc(N3CCCCC3)cc12,1
Cc1ccc(-c2cc(NS(=O)(=O)/C=C/c3ccccc3)[nH]n2)cc1,0
S=C(SSC(=S)N1CCCCC1)N1CCCCC1,0
CCOC(=O)C(=Cc1c(-c2ccccc2)[nH]c2ccccc12)C(=O)c1ccc(Cl)cc1,1
CCCCCCCCC[n+]1cccc(C2C(C(=O)OCC)=C(C)N=C(C)C2C(=O)OCC)c1.[Br-],1
O=C1CS[C@H](c2ccc(Cl)cc2)N1CCc1cccs1,0
COc1ccc(OC(=O)N(C)C)cc1,0
N#Cc1nc2c(S(=O)(=O)c3ccccc3)c(N)n(Cc3ccc(Cl)cc3)c2nc1C#N,1
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCO,0
Fc1ccc(Cc2ccc(F)cc2)cc1,0
Clc1ccc(/C=N/N2CCCCCC2)cc1Cl,0
COc1ccc2c3c1OC1C(=O)C=C[C@]4(O)[C@H](C2)NCC[C@@]314,1
CC=c1[nH]c2ccc(NCCN(C)C)c3c(=O)c4ccccc4n1c23,1
[C-]#[N+]C(C)(C)C[C@H]1C[C@@H](C)[C@@H]2CC[C@H](C)[C@]3([N+]#[C-])CCC(=C)[C@H]1[C@H]23,1
COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)ccc1OCCCn1ccnc1,1
O=C(C(=O)c1cc(Br)ccc1O)c1cc(Br)ccc1O,1
O=C(O)c1c2ccccc2nc2ccccc12,0
COCC(OC)C(CC=C(C#N)C#N)OC,0
CC(=O)O[C@H]1[C@@]2(O)C[C@@]34SS[C@@](CO)(C(=O)N3[C@H]2C[C@]12O[C@@H](C)C(C)(C)C2=O)N(C)C4=O,1
COc1cc(/C=C/[N+](=O)[O-])cc(Br)c1OC,1
O=C1C(F)=CC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1n1cc(F)c(=O)[nH]c1=O,1
COc1ccc2c(c1)C(=O)/C(=C/c1cccc(OCC(=O)Nc3nc4c(s3)CCCC4)c1)O2,1
Nc1ccc(S)cc1,0
O=C(O)CSC1(SCC(=O)O)CCCCC1,0
N#CC(=Cn1ccc(=O)[nH]c1=S)C(N)=O,0
c1ccc(CNc2cccnc2)cc1,0
O=C1C(=Cc2ccc(O)c(O)c2)CC=C1Cc1ccc(O)c(O)c1,1
Nc1nc(Cl)cc(Nc2ccccc2Cl)n1,0
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)C(=O)O)cc1,0
CCN(CC)Cc1cc(N=c2c3ccc(Cl)cc3[nH]c3ccc(OC)cc23)ccc1O.Cl,1
N#CC1(C#N)OC12CCS(=O)(=O)c1ccccc12,0
COc1ccccc1Nc1nc2ccccc2c2occc12,1
O=C(OCCOC(=O)c1ccccc1)c1ccccc1,0
c1ccc2c(CN3CCCCC3)c[nH]c2c1,0
CO[C@H]1Nc2c(ccc(C)c2O)C(=O)N2C=C(/C=C/C(N)=O)C[C@@H]12,1
CSC(=N)NN=C(CF)C(=O)O,0
CCN(CC)c1ccc(NC(C)=O)cc1,0
O=c1ccc2ccc(O)c3c4c(=O)ccc5ccc(O)c(c1c23)c54,1
COc1cc2c(cc1OC)-c1cc3ccccc3c(=O)n1CCC2,1
CCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O,1
O=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(Sc3ccccc3)cccc21,0
S=C([S-])N1CCCCC1.S=C([S-])N1CCCCC1.[Cu+2],1
Cn1c(=O)nc2n(-c3ccc(Br)cc3)c3ccccc3nc-2c1=O,1
Nc1nc(Cl)nc2c1ncn2[C@H]1OC[C@H](O)[C@H](O)[C@@H]1O,0
COc1cc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)cc(OC)c1O,1
CC(C)(Br)C(=O)/C=C/c1ccccc1,1
CC(=O)Oc1ccc([C@@]2(c3ccc(F)cc3)OC(=O)c3ccccc32)c(C)c1,1
O=C(CC(=O)N1CCOCC1)N1CCOCC1,0
CC(=O)Nc1ccc(C=NNC(=O)C2CC2)cc1,0
O=c1c2ccccc2ncn1CCc1ccncc1,0
CCN(CC)CCC(=O)OC1CCC(CC(C)C2CC(=O)C(C)=CC(C)C(OC(=O)CCN(CC)CC)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(OC)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC1OC,1
Cc1cc2/c(=C\c3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C.O=S(=O)([O-])C(F)(F)F,1
CC1OC2OC3C(OCC(O)C3O)OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(O)C2O)C(O)C7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]3(C)CC4,1
Cl.O=C1N=c2c(Br)cccc2=C1c1[nH]c2ccccc2c1NOCCN1CCCC1,1
O=C(Oc1cccc2ccccc12)Oc1cccc2ccccc12,0
CCOC(=O)C1CN(C)C(=O)C1=O,0
O=C1C(c2ccccc2)=C(c2ccccc2)C1(Cl)Cl,1
N#CCCOCNC(=O)NCOCCC#N,0
CC1(O)CC2CC1C(C(=O)O)C2C(=O)O,0
NC(=O)C1=C(N=C2CCCCC2)CCCC1,0
N#CCC(=O)NN=C1CCCCC1,0
O=C(Nc1ccccc1O)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1,0
CO[C@@H]([C@H](C)[C@@H]1OC(=O)CC=CC(C)=C[C@@H](OC)CC2=CC(=O)O[C@@H]([C@H](C)[C@@H](OC)C[C@H](OC)/C=C/[C@H](C)[C@H](O)C[C@H](O)/C=C/[C@H]1C)[C@H]2O)[C@@H](C)CCC(=O)C(C)[C@@H](C/C=C/N(C)C=O)OC,1
CCC(N)CCC(=O)O,0
Oc1ccc(Cl)c2cccnc12,0
Nc1ccc(CCc2ccccn2)cc1,0
O=C1Nc2ccc(C(=O)O)c(O)c2C1=O,0
O=C(NCCCN1CC1)Nc1cccc2ccccc12,0
COc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(N3CCOCC3)c2C#N)ccc1O,0
CCC(CO)[N+](=O)[O-],0
CCCOC(=O)Nc1ccc([As](=O)(O)O)cc1NC(=O)OCCC,0
CCCCC/C(C=C(C#N)C#N)=C/c1ccccc1,1
CCCc1cn2c(/C=N/N=C(N)N)c(-c3c(OC)ccc(OC)c3[N+](=O)[O-])nc2s1.Cl,1
CC(=O)OC1CCC2(C)C(CCC3C2CC(=O)OC2(C)C(C(C)=O)C=CC32)C1,1
C=C(C)[C@H]1CCC(=C)[C@@H]2CC[C@]3(C)O[C@]12C=C(COC(C)=O)CC[C@H]3O,0
C=CCOC(=O)c1ccccc1C(=O)OCC=C,0
Cl.NCCCn1c2c(c3cc4c(cc3c1=O)OCO4)C(=O)c1ccccc1-2,1
Oc1ccc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O,1
CC(=O)OC1C(COS(C)(=O)=O)OC(OC2(COS(C)(=O)=O)OC(COS(C)(=O)=O)C(OC(C)=O)C2OC(C)=O)C(OS(C)(=O)=O)C1OC(C)=O,0
CC(C)(C)c1ccc(OCCCCCCCN2CCNCC2)cc1,1
COc1ccc([N+](=O)[O-])c2c(=NCCCN(C)C)c3ccccc3[nH]c12.Cl,1
c1ccc(OCCOCCOc2ccccc2)cc1,0
CCCCCCCCCCCCCCCCCC(=O)[O-].CCCC[Sn+](CCCC)CCCC,1
CC1=CP(=O)(c2ccccc2)C=C(C)C1=C(Cl)Cl,1
Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(Cc2cc(C)cc(C(C)(C)C)c2O)c1,1
CCS(=O)(=O)c1ccc2c(c1)N1C(=NS(=O)(=O)c3cnccc31)O2,0
Cc1[nH]c(=NC(=N)N)nc2ccc3ccccc3c12,1
C=C(C)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(=NO)C[C@@H]12,1
O=C(O)c1nc[nH]c1C(=O)O,0
C=CCN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N\NC(=O)C(CCSC)NC(=O)c1ccccc1,0
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.O=S(=O)([O-])O,1
Cn1cc(-c2cnc(-c3cn(C)c4ccccc34)cn2)c2ccccc21,1
CC(C)=CC(=O)C1C(=O)c2ccccc2C1=O,0
Cc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3nnn2c31,1
O=C1NC(=O)[C@]2(CCCC2C(=O)O)N1,0
COc1cc(C2c3cc4c(cc3OC(N3CCNCC3)C2C)OCO4)cc(OC)c1OC,1
NS(=O)(=O)c1ccc2c(c1)CCC2,0
Brc1ccc2ncccc2c1,0
CC(c1c[nH]c2ccccc12)N1CCCCC1,0
CC#CCOCC1CNC(=O)O1,0
c1ccc(P(CCP(CCP(c2ccccc2)c2ccccc2)c2ccccc2)CCP(c2ccccc2)c2ccccc2)cc1,1
COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)C(=O)C(=O)c1[nH]cc(C(=O)OCc3ccccc3)c1-2,1
O=C(Nc1ccccc1F)Oc1cccc(OC(=O)Nc2ccccc2F)c1,0
CN(C)N=C1CCCCC1,0
NCC(=O)c1cccc2ccc[n+]([O-])c12,0
COc1ccc(CN(CCN(C)C)c2ncccn2)cc1.[Cl-].[H+],0
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(-c3ccccc3)c21,1
C[C@H]1C[C@@H](n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O.Cl,0
COc1cc(OC)cc(-c2cc(=O)c3cc4c(cc3[nH]2)OCO4)c1,1
Cc1cc(=O)n(-c2cc3cccccc-3n2)[nH]1,1
O=c1[nH]c2cc(Cl)c(Cl)cc2o1,0
NC(=O)NN=Cc1ccc(Br)o1,0
COc1ccc(C[C@H](C#N)c2cc(OC)c(OC)c(OC)c2)cc1,1
COc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1cccnc1,1
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccccc1)SC(=N)N2,1
CC1(C)CC(=Cc2ccc(Cl)cc2)C(=O)c2ccccc21,0
Cc1ccc(N2CCN(CCOCCC#N)CC2)cc1,0
Cc1ccccc1-c1cc(Cc2ccc(F)cc2)c(=O)[nH]n1,0
CC(C)(C(N)=O)c1ccccc1,0
CCOC(=O)N(O)c1ccc(C=Cc2ccccc2)cc1,1
O=C(Oc1ccccc1-c1ccccc1)c1ccc(Cl)cc1,0
CC(=O)Nc1c(OC(C)=O)ccc2cc(Br)ccc12,0
COc1ccc2nc(NC(=O)c3cccnc3Nc3cc(OC)c(OC)c(OC)c3)sc2c1,1
CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12.Nc1cccc(S(=O)(=O)O)c1,1
ClCCN1CCSCC1,0
COC(=O)c1ccn(N(C)C)c2c(O)c3cccc(=O)c3c(O)c12,1
CC(C(=O)O)n1cc(C#N)c(=O)[nH]c1=O.NC1CCCCC1,0
COc1cc(C=Cc2ccnc3ccccc23)cc(OC)c1OC,1
CCN(CC)C1CC(OC2CC(O)(C(=O)CO)C=C3C(=O)c4c(c(O)c5c(OC)cccc5c4O)C(=O)C32)OC(C)C1O,1
NS(=O)(=O)c1nn2c(Br)c(-c3ccccc3)nc2s1,1
S=C1SCC(c2ccccc2)S1,0
Clc1ccccc1CN1COc2c(cc(Cl)c3cccnc23)C1,1
Cc1cccc(C=C(C#N)C(=O)c2ccccc2)c1,0
O=c1c(-c2ccccc2)c(O)n(-c2ccccc2)c(=S)n1-c1ccccc1,0
COc1cc([C@H]2c3cc4c(cc3C[C@H]3COC(=O)N32)OCO4)cc(OC)c1OC,1
O=c1[nH]n(-c2ccccc2)c(=O)cc1Cl,0
NS(=O)(=O)c1ccc(Nc2nc(-c3ccncc3)cs2)cc1,0
Cn1c(=O)[nH]c(=O)c2[nH]c(-c3cc4ccccc4[nH]c3=O)nc21,0
CN=C(NN)NN,0
Cc1cc([N+](=O)[O-])ccc1O,0
Nc1ccc2cc3ccc(N)cc3nc2c1.O=S(=O)(O)O,1
OCCNCc1cccc(-c2ccccc2)c1O,0
COc1ccc(/C=C/C(=O)N2C(=O)c3ccccc3S2(=O)=O)cc1OC,0
COc1ccc2c(c1)c1nn(CCN3CCCCC3)c3ccc4c(=O)n(CCN(C)C)c(=O)n2c4c13.Cl,1
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3cccc(F)c3)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O,1
CN(C)CCN(CC(=O)O)CC(=O)O,0
COc1ccc2nc(/C=C/c3ccc(N(C)C)cc3)sc2c1,0
COc1cccc(-c2cc(=O)c3ccccc3[nH]2)c1,1
O=S(=O)(O)c1cc(Cl)cc(Cl)c1O,0
O=c1cc(-c2ccccc2)[nH]c2c1CCCC2,1
O=C(Cc1ccc(Cl)c(Cl)c1)N(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1.O=C(O)/C=C/C(=O)O,1
N#C/C(=C\c1ccc(Br)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1,1
CCCCNC=C(O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl,1
O=C(CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3)NCCO,0
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3ccccc3F)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O,1
CN(C)CCN(C=O)CCN(C)C,0
NC(=S)NN=C1CCCCCCCCC1,0
C=CCNC(=O)C1COc2ccccc2O1,0
Oc1ccccc1C=NNc1ccc2ccccc2n1,1
CC(=O)c1ccc(Br)c2ccccc12,0
O=C1c2nc3n(c2C(=O)c2c1nc1n2CCC1)CCC3,1
CC1(C)OCC(C2OC2C2COC(C)(C)O2)O1,0
Brc1ccc(Br)c2cnccc12,0
CC(Cc1ccccc1)c1ccccc1,0
COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@H]3O[C@H]5CO[C@@H](C(C)C)O[C@@H]5[C@H](O)[C@@H]3O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O,1
NCc1ccc(Cl)c(Cl)c1,0
CCN(CC)CCOC(=O)c1ccc(N=C=S)cc1.Cl,0
CCOC(=O)C1(C(=O)OCC)NC(=O)C[C@@H]1CC,0
O=[N+]([O-])c1ccc(C[S@@+]([O-])c2ccccc2)cc1,0
CN(C)CCCN=c1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccccc4c(O)c1c23.Cl,1
Cl.O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCNCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O,1
CC[C@@]1(OC(=O)C(N)CCCCN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl,1
C=C(CN(C)C)C(=O)c1ccc2c(c1)OCO2.Cl,1
COc1ccc([C@@H]2NCCC[C@H]2c2ccccc2)cc1,0
CC(=O)N1N=C(c2ccc(Nc3nc(Nc4ccc(F)cc4)nc(Nc4ccc(F)cc4)n3)cc2)C[C@H]1c1ccc(N(C)C)cc1,1
Cl.O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCn1ccnc1,1
CC1(N)CCC(C(C)(C)N)CC1,0
COc1cc2c(c(OC)c1OC)-c1ccc(SC)cc1[C@H](O)CC2,1
CC(=NNC(=S)N1CCCCCC1)c1cccc2cccnc12,1
COc1ccc2nc3ccccc3c(NCCNCCO)c2c1,1
O=C(O)C1C2OC3C(OC(=O)C31)C2Br,0
CC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]3CC[C@@]45C[C@@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@@H]4OC4(C)C)[C@@]32C)[C@H](O)[C@H](O)[C@@H]1O,1
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC.[Cl-].[Cl-].[H+].[H+],0
COc1cc2c(cc1OCCCC(=O)Nc1ccc3ccc4cccc5ccc1c3c45)N=CC1CCCN1C2=O,1
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,1
CN(C(=N)N)c1ccccc1,0
[N-]=[N+]=NC[C@@H]1O[C@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H]2OC(=O)C[C@@H]21,0
c1ccc(-c2[nH]cc3c2CCc2cncnc2-3)cc1,0
C=C(Cl)[C@](Cl)(CBr)CCCC(C)(C)Cl,1
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1c4c(C(=O)c5ccccc5)oc(OC(=O)c5ccccc5)c4CC[C@@]13C)[C@@H]2O,1
CCn1c2ccc(C(=O)CCCN(C)C)cc2c2cc(C(=O)CCCN(C)C)ccc21.O=C(O)C=CC(=O)O,1
CC(=O)CCC(=O)O,0
CCc1sc(N)nc1-c1ccccc1.Cl,0
CC12CCC(O)CC1CCC1C2CCC2(C)C(c3cc(C(F)(F)F)[nH]n3)CCC12,1
Cc1nc(N)sc1-c1ccccc1,0
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)C[C@H]3O[C@]34[C@H]3C[C@H](O)[C@@]56O[C@@H]5C=CC(=O)[C@@]6(C)[C@@H]3CC[C@@]42C)C1.CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)C[C@H]3O[C@]34[C@H]3C[C@H](O)[C@@]56O[C@@H]5C=CC(=O)[C@@]6(C)[C@@H]3CC[C@@]42C)C1,1
Nc1nc(N)c2[nH]nnc2n1.O=S(=O)(O)O,0
C1=N/CCOCC/N=C/c2ccccc2OCc2cccc(n2)COc2ccccc2/1,1
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,0
O=C(CN1CCN(c2ccccc2F)CC1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0
Cc1ccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1,0
NC(=O)c1nnsc1-c1ccc(-c2snnc2C(N)=O)cc1,0
Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O,1
CCCCCCCCCCCCCCCCCC(O)(CC)CC,0
Cc1cc(Cl)ccc1N1C(=O)c2sc3nc4scc(-c5ccc(F)cc5)c4c(=O)n3c2C1=O,0
Nc1cc(=S)[nH]c(N)n1,0
CC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0
O=C(COC(=O)C(C[Se][Se]CC(NC(=O)c1ccc(Br)cc1F)C(=O)OCC(=O)c1ccc(F)cc1)NC(=O)c1ccc(Br)cc1F)c1ccc(F)cc1,1
CN(C)/C=N/S(=O)(=O)c1nn2c(C=O)c(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)nc2s1,1
NCC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1,0
CC1=CC[C@H]2CC[C@](C)(O)[C@@H](C[C@H](O)C(C)=CCC1)C2(C)C,0
O=C1c2ccccc2CC[C@@]12O[C@H]2c1ccc([N+](=O)[O-])cc1,0
Nc1cccc(C(=O)c2ccccc2C(=O)O)c1,0
COc1ccc([C@@H]2CNN=C2C(=O)c2ccccc2)cc1,0
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)OCCCNC1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O,1
O=c1cc(-c2ccc(O)cc2)n(C2CC2)c2ccccc12,1
N#CC(C#N)=Cc1ccc(C#N)cc1,0
O=C(CCCCC(=O)NN=Cc1ccccc1O)NN=Cc1ccccc1O,1
COc1ccc2c(-c3ccc(OCCN(C)C)cc3)c(Oc3ccccc3)c(=O)oc2c1,1
CSc1nc(=O)n(CCC#N)nc1SC,0
ClCCn1cnc2c(SCc3ccccc3Cl)ncnc21,1
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](CC(=O)Oc1cccc(C#N)c1)C2,1
Oc1ccc(Cl)cc1Cc1cc(Cl)cc(Cc2cc(Cl)ccc2O)c1O,1
NCCNc1ccc([N+](=O)[O-])cc1,0
CCN(CC)CCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCN(CC)CC)c4c3O)c(O)c12,1
O=C1NC(=S)S/C1=C\c1ccccc1,0
COc1cc(-c2nccc3cc4c(cc23)OCO4)cc(OC)c1OC,1
Cc1ccc(NC(=O)C=CC(=O)O)c(C)c1,0
c1ccc(C2OC2c2ccccc2)cc1,0
COc1ccccc1/C=N\N=C(N)C(=N)N/N=C/c1ccccc1OC,0
CC(=O)Nc1ccc2c3c(cc(O)c2c1)N(C(=O)CCCC(=O)Nc1ccc2c4c(cc(O)c2c1)N(C(=O)OC(C)(C)C)C[C@H]4CCl)C[C@H]3CCl,1
CC(C)/C(Cl)=N/OC(=O)Nc1ccc(F)c(Cl)c1,1
Oc1c(Br)cc(CNC2CCCCC2)cc1Br,0
Cc1ccc(OC[C@@H]2O[C@H](n3cnc4c(Cl)ncnc43)C[C@H]2Oc2ccc(C)cc2)cc1,1
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,1
Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CC(=O)O)C(=O)O)cc3)ccc2n1,1
O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Cl)cn2)c([N+](=O)[O-])c1,1
Nc1ccc2cc3[nH]c4cc(N)ccc4c3nc2c1,1
CN(C)Cc1cc(C(=O)/C=C/c2ccc(Br)cc2)cc(CN(C)C)c1O.Cl,1
O=C(OC[C@@H]1COC(c2ccccc2)(c2ccccc2)O1)c1ccccc1,0
Oc1cc(Cl)cc2cc(Cl)cnc12,1
CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(Cl)c(Cl)c2)n2c1SCC2,1
CN(C)CCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccc(O)cc4c(=O)c1c23,1
Nc1ncc(C(=O)O)c(-c2ccccc2)n1,0
COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c([C@H]3O[C@@H](C)[C@H](O)[C@](C)(O)[C@@H]3O)ccc(O)c12,1
CCn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c21,0
CCCC=CC1CCC(CN(C)C)C1=O.Cl,1
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C5SCCS5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,1
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,1
Cn1c(=O)c2c(nc([C@H]3C[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3)n2C)n(C)c1=O,0
NC(=O)c1cc(Sc2ccccc2)nc2ccccc12,0
CCC(=C/[C@H](C)CC=CC(C)=CC(C)C(=O)C(C)[C@H](O)[C@@H](C)CC)/C=C/[C@H]1OC(=O)C=C[C@H]1C,1
CCOC(=O)c1nn(C)c2[nH]c(=O)n(C)c(=O)c12,0
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)COc1ccccc1)CC2,1
c1ccc(C(=NNc2ccccn2)c2ncccn2)cc1,1
O=C1N[C@H]2c3c(I)sc(I)c3C(=O)C2O1,1
Cc1ccc(F)c2[nH]c(-c3ccccc3)cc(=O)c12,1
COC(=O)Cc1ccccn1,0
C[C@]1(c2cccc(Br)c2)NC(=O)NC1=O,0
CC(C)N1CSC(=S)N(Cc2ccccc2)C1,1
CCOC(=O)CSCC(N)=O,0
CN1C(=O)C(=Cc2cn(C(=O)c3ccc(Cl)cc3)c3ccccc23)C(=O)N(C)C1=O,0
Nc1cc(Br)ccc1Br,0
CC(=O)OC1COC(OC(C)=O)CO1,0
O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,0
C[C@H](c1ccccc1)n1c(O)csc1=S,1
O=C(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1,0
Nc1cc(N)c2nc(-c3ccccc3)c(NCc3ccc(F)cc3)nc2c1,1
COc1ccc(C(=NNc2ccccc2)C(=NNc2ccccc2)c2ccc(OC)cc2)cc1,0
COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[Cl-],1
CCNC(C)(C)C(=O)c1ccco1,0
Cc1ccc(CC#N)cc1C,0
CCCCC=C(C=NN=C(N)N)Cc1ccccc1,1
O=C(O)Cn1ccc2ccccc21,0
Nc1nc(=S)c2ncn([C@@H]3O[C@H](CO)C[C@H]3O)c2[nH]1,0
C=C[C@](C)(O)CC/C=C(/CO)C(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@](C)(C=C)CC/C=C(\CO)C(=O)O[C@H]2C[C@]3(C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)[C@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@@H]8OC[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@H]7NC(C)=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]3CC2(C)C)O[C@@H]1C,1
Cc1cc(=O)c(C=NC(=S)NCCc2ccccc2)c(O)o1,0
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl,1
N#CCC(=O)N1CCCCC1,0
CC1(C)CC(=O)C(c2ccccc2)C(=O)c2ccccc21,0
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cccc(C#N)c3)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O,1
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],1
O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(O)c([N+](=O)[O-])c1,0
COc1ccc2c(c1)C(=O)c1c-2n(CCCn2ccnc2)c(=O)c2cc([N+](=O)[O-])ccc12,1
O=C(/C=C/C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1,0
COc1cc(/C(=C(\CC(=O)O)C(=O)O)c2ccc3c(c2)OCO3)cc(OC)c1OC,0
CCOC(=O)CCN1CCN(c2cccc(C)c2)CC1.Cl,0
CN(C)CCNC(=O)c1cccc2c(NCCN(C)C)c3ccccc3nc12.Cl,1
CC(C)(C)OC(=O)C1C(=O)NC(=O)CC1CC(OCc1ccccc1)C(COCc1ccccc1)OCc1ccccc1,1
CC(=NO)c1ccc(Nc2cc(-n3nnc4ccccc43)nc3ccccc23)cc1,1
NC[C@@H]1OC(O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O,0
O=[N+]([O-])c1ccc2nc3ccccc3cc2c1,1
Cl.O=C1/C(=C/c2ccccc2)CCCC1CN1CCCCC1,1
O=C(N/N=C/c1ccc2c(c1)OCO2)Nc1ccccc1Cl,1
Cl.N=C(N)N/N=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2sc(Cl)cn12,1
CC(C)CN1CC(C)C(=O)NC1=S,0
OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,1
CN(CCCCCl)[P@](=O)(OCc1ccc([N+](=O)[O-])o1)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O,1
ClC1CN2CCC1CC2,0
COc1cc2c(cc1OCCCN1CCN(CCCOc3cc4c(cc3OC)C(=O)N3CC(F)(F)CC3C=N4)CC1)N=CC1CC(F)(F)CN1C2=O,1
O=c1c2ccccc2nc2n1N[C@@H](c1c(Cl)cccc1Cl)N2c1cccc(Cl)c1,1
CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccc(S(=O)(=O)F)cc2)c(Cl)c1.CCS(=O)(=O)O,1
CN(Cc1ccccc1)C[C@H]1[C@H]2CC[C@H](C2)[C@H]1O,0
CCN(CC)Cc1nc2nc(Cl)c(Cl)nc2[nH]1,0
[O-][n+]1ccccc1Sc1nc(Sc2cccc[n+]2[O-])nc(Sc2cccc[n+]2[O-])n1,1
COc1cc(C2c3cc4c(cc3OC(NNc3ccccc3)C2C)OCO4)cc(OC)c1OC,1
CN(C)CCNC(=O)c1cccc2ccc(-c3ccncc3)nc12.Cl,1
CCCNC(C)(C)COC(=O)Nc1ccccc1Cl,0
O=C1C(=NCCN2CCOCC2)C(Cl)C(=O)c2ncccc21,1
O=C(O)c1cc([N+](=O)[O-])cc2ccccc12,0
CCCCCCCC(=O)N(CC)CC,0
C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,0
COc1ccc2c(c1)c(=O)c1c(=NCCNCCO)ccc3c(O)n(CCN(C)C)c(=O)n2c31.Cl,1
CC1=CC(O)CC(C)(C)C1,0
O=[N+]([O-])c1ccc2c(c1)/C(=N/N=C1c3ccccc3Cc3ccccc31)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2,1
COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1,1
N#C/C(=C\c1ccccc1Cl)C(N)=O,0
c1ccc(N=c2sc3ccccc3sc2=Nc2ccccc2)cc1,1
O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1,0
c1ccc(CNn2nnc3ccccc32)cc1,0
CC1CN1P1(=O)OCC(C)([N+](=O)[O-])CO1,0
CC1(C)N=C(N)N=C(N)N1c1ccc(CCc2ccccc2)cc1.Cl,1
COc1cc(C2=NO[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)ccc1OCCCCOc1cc2c(cc1OC)C(=O)N1CCCC1C=N2,1
C#CC1(OCCOC(=O)NC)CCCCC1,0
COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@@H](OC)[C@H]1OC.Cl,0
Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O,1
CC1(C)[C@]2(C#N)C(=O)NC(=O)[C@]12C#N,0
N#CC(C(=O)c1ccccc1)c1ccccc1,0
CC(=O)NCCN1c2nc3ccccc3cc2Sc2cc3ccccc3nc21,0
CC(C)(CO)C(O)C(=O)NCCCO,0
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)([C@@H](O)CO)C[C@H]1O[C@@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1)C3=O.Cl,1
CSc1nc(=O)cc(Cl)[nH]1,0
C=CC[C@]1(C#N)C[C@@H]2C=C[C@H]1C2,0
O=[N+]([O-])c1ccc(NC(=S)NN=C(c2ccccc2)c2ccccn2)cc1,1
O=Cc1cc(O)c(O)c(C=Nn2c3ccccc3c3ccccc32)c1,1
CN(C)CCNC(=O)c1cc2ccccc2c2nc3ccccc3nc12.Cl,1
CC1(C)CSC(=S)N1,0
O=C(C=Cc1ccccc1)c1c[nH]c2ccccc2c1=O,1
CN(C)C(=S)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1
O=C(NCc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0
COc1ccc(OC(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1,1
Nc1ccc2ccccc2c1S(=O)(=O)O,0
CCN(CC)CCSc1nc2ccccc2[nH]1,0
CC(C)(C)c1cc(/N=C/c2cccnc2)n(-c2ccccc2)n1,0
CC1CC(C)C(=O)C(C(CC2CC(=O)NC(=O)C2)OC(=O)CC(=O)c2ccccc2)C1,1
CNC1(c2ccc(F)cc2)CCCCC1,0
COc1cc(O)c(C=Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(OC)c1,0
O=C(COc1ccc(/C=C2\Cc3ccc(Cl)cc3C2=O)cc1)Nc1nccs1,0
CC(NC(=O)OCc1ccccc1)C(=O)Oc1cc(Cl)c(Cl)cc1Cl,0
CC1=Nc2ccccc2S[C@@H](c2c(Cl)cccc2Cl)C1,1
CC(=NCc1ccccc1)c1ccc(O)cc1O,0
N#C/C(=C/C=C(\Cl)c1ccc(Cl)cc1)C(N)=O,1
Cn1c(=O)nc2n(-c3ccc(Cl)cc3Cl)c3ccccc3nc-2c1=O,1
C[C@@]1(C2CC2)NC(=O)NC1=O,0
O=C(CF)N(O)c1ccc(C=Cc2ccccc2)cc1,1
CCCNc1cc(=S)[nH]c(N)n1,0
N#Cc1c(N2CCNCC2)nc2sc3cc(Cl)ccc3n2c1=N,0
N#CC(C#N)C=NCC1CC1,0
Cn1c(N2CCN(Cc3ccccc3)CC2)nc(-c2ccccc2)c(C#N)c1=O,0
Cc1cc(C(=O)NNCc2ccccc2)no1,0
COc1cccc([C@@H]2c3cc4c(cc3O[C@H](N3CCCC3)[C@H]2C)OCO4)c1O,1
CC(C)/C(Cl)=N/OC(=O)Nc1cccc(C(F)(F)F)c1,1
Oc1ccccc1C=NCCN1CCN(CCN=Cc2ccccc2O)C1c1ccccc1O,0
CS(=O)(=O)[O-].Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccccc12,1
Clc1ccc(C=Nc2ccc3c(c2)Cc2ccccc2-3)cc1,0
Cl.O=c1c2ccccc2n2cnc3ccc(NCCNCCO)c1c32,1
Cl.NNCc1ccccc1Cl,0
CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@]2(O)[C@@H](OC)CC(=O)C3C(=O)N(c4ccccc4)C(=O)[C@]132,1
O=C1c2ccccc2C(=O)N1c1ccccc1[N+](=O)[O-],0
O=c1cccc(C#CC#CC2=CCCCC2)o1,1
O=C(/C(Br)=C/c1ccccc1)c1ccccc1,1
CNC1(C(N)=O)CCNCC1,0
CC(C)OCC1CO1,0
CC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0
CC(C)CCON=Cc1cccnc1,0
CCN(CC)CCC(=O)/C=C/c1ccc(Cl)c(Cl)c1.Cl,1
NS(=O)(=O)c1cc[n+]([O-])c2ccccc12,0
CC(C)=CC=CC(C)c1c(O)c(O)c(C)c(N[C@H](C)c2ccccc2)c1O,1
COc1ccc(C2c3cc4c(cc3OC(NNc3ccccc3)C2C)OCO4)cc1,1
C=C1C[C@@]2(OC1=O)C(=O)N(C)c1ccc(I)cc12,1
O=c1[nH]c2ccc([N+](=O)[O-])c(Cl)c2c2ccccc12,1
CC(=O)Nc1ccc([N+](=O)[O-])cc1C,0
C=C(CN(C)C)C(=O)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1,1
Nc1cc(Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)n1,0
Nc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)c(O)c5)cc4)[C@H]4C[C@@H]5[C@H]6C[C@@H]7C[C@H]([C@H]6C4)[C@H]3[C@H]5C7)cc2)cc1O,1
C=CCSc1nc(N)nc2[nH]cnc12,0
Cc1nc(N)sc1C(=O)NCCO,0
O=C1CCc2ccc3c(c21)CC1(Cc2ccccc2C1)C3,1
N#CC(=Cc1ccccc1Cl)C(N)=O,0
CCCCc1ccc(-n2c(C)c(COC(=O)NC)c(COC(=O)NC)c2C)cc1,1
Cc1cc(C)cc(C(C)(C)C)c1,0
CCCNc1ncc2ncn(CCC)c2n1,0
COc1ccc(C2COc3cc(O)c(O)cc3C2)cc1,1
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCN(C)C)cccc34)cc2)n1,1
Cc1ccc(C)c(N)c1,0
CCOC(=O)C#Cc1ccc(C#CC(=O)OCC)cc1,1
COC(=O)c1nn(C)c(=O)[nH]c1=O,0
O=C1C=CC(=O)C(CNc2ccc(C(=O)OCc3ccccc3)cc2)=C1,1
CN(C)CCC(C(=O)c1ccccc1)c1ccccn1,0
C=CCNC(=O)C(Cc1cc(Br)c(OC)c(Br)c1O)=NO,1
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccncc1,0
Cn1c(=O)c2[nH]c(NN=Cc3ccccc3C(=O)O)nc2n(C)c1=O,0
O=C(NNC(=O)c1cccc2ccccc12)c1cccc(F)c1,0
O=C(O)C(Cc1ccc(O)cc1)NS(=O)(=O)Cc1ccccc1,0
O=C1C2=C(SCCS2)C(=O)c2ccccc21,1
CCCC[Sn+2]CCCC.[O-]N=Cc1ccccc1[O-],1
CC(=O)[O-].[Au+2].c1ccc([PH-](c2ccccc2)c2ccccc2)cc1,1
N#C[C@@H]1c2ccccc2C=CN1C(=O)c1ccccc1,0
CCS(=O)(=O)O.Cc1cccc(NC(=O)CCc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)c1,1
Cc1ccc(CC(C)(O)CC(C)(O)Cc2ccc(C)cc2)cc1,0
C=c1c(C(=O)OCC)c2c(O)c(O)c3nc(=Cc4ccccc4)[nH]c3c2n1Cc1ccccc1,1
COc1cc([C@H]2[C@H]3CCc4ccccc4C3=NN2C(C)=O)cc(OC)c1OC,0
O=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)c2c(O)cccc21,1
CC(=O)[C@@](C)(NCc1ccccc1)c1ccccc1.Cl,0
O=C1/C(=C/c2ccccc2)CN(C(=O)C(F)(F)F)C/C1=C\c1ccccc1,1
O=C1C=C(c2ccccc2)C(c2ccccc2)C1,0
COC(=O)C=C1C(=O)Nc2ccc(Br)cc21,1
COc1ccc(CC(C#N)c2cc(OC)c(OC)c(OC)c2)cc1,1
O=C(O)CNC1=NCCN1,0
CC(=O)c1sc2c(c1OC(=O)c1ccc(Cl)cc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1,1
O=C1CNC(=O)c2cc(Cl)ccc2N1,0
CNC(=O)n1c(N)nc(-c2ccccc2)c1-c1ccccc1,0
CC(=O)OC1=C2C(C)[C@H](OC(=O)C(O)C(NC(=O)c3ccc(C)cc3)c3ccccc3)C[C@@](O)([C@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C,1
N=C(N)NN=Cc1ccc(O)c(S(=O)(=O)O)c1,0
Oc1c(Cl)cc(Cl)cc1C(c1cc(Cl)cc(Cl)c1O)C(Cl)(Cl)Cl,1
Cc1ccc(CNc2cc3nc(-c4ccc(C)cc4)sc3cc2N2CCOCC2)cc1,0
CCOC(=O)C=C(OP(=O)(OCC)OCC)c1ccccc1,0
CC(=O)C1=CC=CC1=NNc1ccccc1,1
COC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)N2C=CCC=C12,0
CC(=O)c1c(C)cc(C)nc1C,0
Nc1ccc2c3c(ccc([N+](=O)[O-])c13)CC2,0
O=S(=O)(OCCCl)OCCCl,0
Cn1c2ccccc2c(=NNc2ccc(S(=O)(=O)N=C(N)N)cc2)c2ccccc21,1
CCC1(C)C(C#N)C(=O)NC(=O)C1C#N,0
CC(=O)O[C@@H]1/C=C/C(=O)N[C@@H](C)CCC/C=C/[C@@H]2CCC[C@H]21,0
CCCCCCCN1C(=O)C(O)(c2ccc(C3(O)C(=O)N(CCCCCCC)c4ccccc43)s2)c2ccccc21,1
CCCCCCCCCCCCCCCCCCOC[C@H](O)CO[P@](=O)(O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O,1
CC1(C)CC(=O)CC(=NCCO)C1,0
CC1=CC(C)(C)NC(=S)N1c1cccc2cc(S(=O)(=O)O)ccc12,0
Cc1cc(C)on1,0
COC(=O)C(CCC(=O)O)N1C(=O)c2ccccc2C1=O,0
Cc1ccc(Nc2cc(N)nc(N)n2)cc1C,0
Nc1ccc2ccc(NS(=O)(=O)N3CCCCC3)cc2c1,1
O=S(=O)(Nc1ccccc1)N1CCCCC1,0
COc1ccc(CCn2cnn3c(=O)c4ccccc4nc3c2=O)cc1OC,0
NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1,0
COc1ccc([C@H]2CC(=O)C[C@H](c3ccc(OC)cc3)C23C(=O)c2ccccc2C3=O)cc1,1
O=C(c1ccccc1)c1ccc(C2CCCCC2)cc1,0
Cc1ccc(OC[C@@H]2O[C@H](n3cnc4c(Cl)nc(Cl)nc43)C[C@H]2Oc2ccc(C)cc2)cc1,1
CCOc1cc(C=NNc2nnc(C)n2N)c(C)cc1N(CCCl)CCCl,1
O=C(CI)NCCNc1cccc2c(S(=O)(=O)O)cccc12,0
Cc1cc(C(C(N)=O)c2ccccc2)ccc1N(CCCl)CCCl,0
N=Nc1c(OC(=O)Nc2cccc(Cl)c2)[nH]c2ccccc12,1
O=c1c2cc(Cl)ccc2n2nnc3ccc(NCCNCCO)c1c32,1
O=S(=O)(Nc1ncc(Cl)cn1)c1ccccc1,0
Nc1[nH]c(=O)[nH]c(=O)c1/N=C/c1ccccc1,0
O=c1ccc2ccc(OCc3cn(C[C@@H](O)CO)nn3)cc2o1,0
O=C(O)c1ccccc1C(=O)OC1CCCC2CCCC21,0
C#CCOC[C@@H]1CN(C)C(=O)O1,0
CC1CC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)O1,0
COc1ccc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)cc1OC,1
Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc(N(C)C)cc1,0
CC(=O)Nc1ccccc1,0
CN(C)c1ccc(C(=NN=C2C(=O)Nc3ccccc32)c2ccc(N(C)C)cc2)cc1,1
COc1ccc2c(c1)C(=Cc1c(Cl)[nH]c3ccccc13)C(=O)N2,1
COC1=C(S(N)(=O)=O)[C@H]2NS(=O)(=O)c3cnccc3N2C=C1,0
Cc1ccc2c(=O)cc(-c3cccc(F)c3)[nH]c2n1,1
CC1CC(=O)C(C(c2ccccc2)C2C(=O)CC(C)CC2=O)C(=O)C1,0
O[C@H](COc1cccc2ccccc12)CN1CCN(c2cccc(Cl)c2)CC1,0
N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(N)=O,0
Cc1cccc(-c2cc(=O)c3ccc(C)nc3[nH]2)c1,1
CS(=O)(=O)Oc1c(Cl)c(Cl)c(OS(C)(=O)=O)c(Cl)c1Cl,0
CC(=Cc1c[nH]c2ccccc12)[N+](=O)[O-],1
O=C1C(C(O)(C(F)(F)F)C(F)(F)F)CCC1C(O)(C(F)(F)F)C(F)(F)F,1
OCC(O)C(O)C(O)C(O)C(O)c1nc2ccccc2[nH]1,0
ClC1=C(Cl)C(Cl)=C(Cl)C1=CC=Cc1ccccc1,1
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O,1
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C4=CC(=O)OC4)CCC32)C1,1
CC1OC(O)C(O)C(O)C1O,0
CC1(C)CCCC2=C1Cc1c(O)oc(O)c1C2,0
Cc1ccc(F)cc1NC(=O)O/N=C(\Cl)C(C)C,1
COc1c(C)cc(N(CCCl)CCCl)c2ccccc12,1
O=C(NC(Cc1ccccc1)C(=O)O)C(Cl)Cl,0
COc1cc(C(=O)NN)cc(OC)c1OC,0
O=[N+]([O-])C=Cc1ccc2c(c1)OCO2,1
Cc1ccnc(SC#N)n1,0
CC(=NNC(=S)N1CC2CCC(CC2)C1)c1nccs1,1
CCC(N)CCc1ccc(O)cc1,0
COC(=O)c1ccc2c(c1)C(=O)c1c-2n(CCCN)c(=O)c2cc([N+](=O)[O-])ccc12.Cl,1
CCCCCCCCCCCC[N+](CCCCCCCCCCCC)=C1SCCS1.[Br-],1
ClCC1CCCO1,0
CCN(CC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(C)c(Cl)ccc12.Cl,1
O=C(/C(=C\c1ccccc1)CN1CCCCC1)c1ccccc1,1
O=C(Nc1ccccc1)c1cc(-n2cnc([N+](=O)[O-])c2)ccn1,0
CC(C)C(=O)OCCCCCOC(=O)C(C)C,0
CCOC(=O)[C@@]1(c2ccccc2)C(=O)Oc2ccccc21,0
c1ccc2c(c1)NC1(CCCCC1)S2,0
Nc1ncnc2c1ncn2-c1ccc(C(F)(F)F)cc1,0
CC1CCC(C)(C)c2ccccc21,0
O=C(Nc1ccccc1)OCCN=C1c2ccccc2[C@H](Br)[C@@H](Br)c2ccccc21,1
COC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3,1
CC(=O)c1sc2c(c1OC(=O)c1ccc(Cl)cc1Cl)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1,1
Cc1c(N)nc(C2CC(=O)N2CC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCNCC(C)O)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1c[nH]cn1,1
O=C(O)C(c1cccs1)C1(O)CCCCC1,0
COc1ccc2nc3c([N+](=O)[O-])ccc(NCCCN(C)C)c3c(NCCCN(C)C)c2c1,1
C=C1C[C@](COc2cc(=O)oc3ccccc23)(c2ccccc2)OC1=O,1
Cl.N=C1CCCS1,0
O=C1/C(=C/c2ccccc2)CN(C(=O)C(Cl)(Cl)Cl)C/C1=C\c1ccccc1,1
O=C1CCCc2cc3c(cc21)CC1(Cc2ccccc2C1)C3,1
C[C@@]1(C(=O)O)CC12c1ccccc1-c1ccccc12,0
CC(C)C1(C(C)C)NC(=O)NC1=O,0
O=C(N/N=C/c1ccccc1)c1ccccc1,0
COc1ccc(C(SCC(NC(=O)OCc2ccccc2)C(=O)O)c2ccc(OC)cc2)cc1,0
CCSC(=O)c1ccc(S(=O)(=O)CC)cc1,0
O=c1scc(-c2ccc(Br)cc2)s1,0
COc1cc(C2=C3C(=O)OCC3C(Nc3ccc(F)cc3)c3cc4c(cc32)OCO4)cc(O)c1O,1
COc1cccc([C@H]2c3cc4c(cc3O[C@H](N3CCCCC3)[C@@H]2C)OCO4)c1O,1
CCCCCCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COCCN1CCCCC1,1
COc1ccc(S(=O)(=O)O)c2ccccc12,0
O=C1C=CC(=O)c2cc3cc(CO)ccc3cc21,1
Nc1ccc(C(=O)Nc2ccc(Nc3ccncc3)cc2)cc1,0
C[C@H](c1cccs1)N(C)Cc1nc(N)c2ccccc2n1,0
COc1ccc(C[C@@H]2OC3(C=CC(=O)C=C3)O[C@H]2Cc2ccc(OC)cc2)cc1,1
CN1c2ccccc2S(=O)(=O)n2nc(CCSc3nc4ccccc4s3)nc21,0
CC=CC=CC(=O)O.[K+],0
O=C(Oc1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1,0
CCOC(=O)C(C(=O)OCC)c1nc2sc3cc(Cl)c(Cl)cc3n2c(=O)c1C#N,0
O=C(Nc1nn(-c2c(Cl)cc(Cl)cc2Cl)nc1-c1ccccc1)c1ccccc1,0
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(NC=O)ncnc43)[C@@H](OC=O)[C@@H]2OC=O)cc1,0
c1csc(-c2cc[nH]n2)c1,0
C=CCN1CN(C2CCCCC2)CSC1=S,1
COc1ccc(OC)c(CCc2cc(OC)ccc2OC)c1,1
Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,1
O=C1N=c2ccc3c(c2=C1Cc1cc2c(cc1Br)OCO2)OCO3,1
O=C(NC1CC1)c1ccc(-c2nc3ccccc3s2)s1,0
C#CC(C)(O)C1CC(CC(=O)O)C1(C)C,0
Cl[C@H]1CCCC[C@@H]1Cl,0
c1ccc(Sc2ncccn2)nc1,0
CCc1s/c(=N\N=C(/C)c2ccco2)n(-c2ccccc2)c1O,0
Cl.O[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(-c5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5,1
Nn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1cc(F)c(Cl)cc1Cl,0
ClCc1ccc(Cl)c(Cl)c1,0
Nc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)c(O)c5)cc4)[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)cc2)cc1O,1
Cc1ccc2c(c1)-c1c(C#N)c(N)nc(-c3ccccc3)c1CCS2(=O)=O,1
O=C(OC[C@@H]1CCCO1)c1ccccc1,0
O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(Cl)s1,0
O=C1/C(=C\c2ccccc2)N2CCC1CC2,0
CC1CN=C(c2cccc(-c3ccc(-c4ccccc4)o3)c2)N1,1
O=C(C=Cc1ccccc1)N(C(=O)CC(=O)n1[nH]c(-c2ccccc2)c(N=Nc2cccc([N+](=O)[O-])c2)c1=O)c1ccc(Cl)cc1,1
O=C(O)c1ccccc1NC(c1ccccc1)c1ccc2cccnc2c1O,1
O=[N+]([O-])c1ccc(/C=N/N2CCCCCC2)cc1,0
C[C@H](O)c1cc2c(s1)C(=O)c1c([C@@H](C)O)csc1C2=O,1
O=C1N=C(Nc2nc(-c3csc(N=C4NC(=O)/C(=C\c5ccc(Cl)cc5)S4)n3)cs2)S/C1=C/c1ccc(Cl)cc1,1
CCOC(=O)C(C(=O)OCC)c1cc(NC(=O)c2ccccc2)ccc1NC(=O)c1ccccc1,0
Cl.O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Sc2scc(-c3cccc([N+](=O)[O-])c3)[n+]21,1
NC(=O)C1(Nc2ccc(C(=O)O)cc2)CCCC1,0
CC(=O)N(Cc1ccccc1)c1nccs1,0
Cc1cc(=O)c2cc3nc(-c4cccnc4)oc3c(Br)c2o1,0
Cc1cc(-c2ccccc2)cc(C)n1,0
C[C@]12CC[C@H](C(=O)C1)[C@@]1(C)CCCC(=O)[C@H]21,0
Cl.O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCNCCNCCNCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O,1
O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1ccccc1,0
COc1ccc(CNC(=O)C2CCCN2C(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(Cc2ccccc2)Cc2ccccc2)C(C)C)c(OC)c1,1
O=C1C(Br)=CC2C1C1C3CCC3C2(Br)C12OCCO2,1
CN(CCNC(=O)c1cn(C)c2c1ccc1cc(Cl)c(Cl)cc12)CCNC(=O)c1cn(C)c2c1ccc1cc(Cl)c(Cl)cc12,1
COc1cccc(-c2cc(=O)c3cc(Cl)cnc3[nH]2)c1,1
C1COCCN1.O=C(O)C(C=C(Cl)Cl)N1CCOCC1,0
COc1ccc(CNc2nc(NCc3ccc(OC)cc3)nc(NC3CCCCC3)n2)cc1,1
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccccc1,0
O=[N+]([O-])C(Cl)=C(Sc1ccccc1)C(Cl)=C(Cl)Cl,1
C[C@@H](C#N)CCl,0
ClC=C(Cl)c1ccccc1,0
c1coc(C2=NC(c3ccco3)C(c3ccco3)N2)c1,0
O=C(N1CCOCC1)C12OC3CC(CC(C3)O1)O2,0
N#Cc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)c(N)n(Nc3cccc(Cl)c3)c2nc1C#N,1
CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1,0
CNCc1cccc(OC)c1OC,0
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(N=C=O)CCC[C@]21C,0
O=S(=O)(c1ccc(NC(=S)NN=Cc2ccccc2O)cc1)N1CCCCC1,1
CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O,0
CC(C)(Cl)[C@@H](Br)CC/C(=C/CBr)CBr.CC(C)(Cl)[C@@H](Br)CC/C(=C/CBr)CBr,1
C[C@H]1[C@H](C)N(Cc2ccccc2)P(=O)([C@H](O)/C=C/c2ccccc2)N1Cc1ccccc1,1
CCOc1ccnc(OCC)n1,0
O=c1s[se]c2ccccc12,0
CN(C)CCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccc(N)cc4c(=O)c1c23,1
Nc1ncnc2c1cnn2[C@H]1C[C@@H](O)[C@@H](CO)O1,0
COc1cccc2c1OC(c1cccc3ccccc13)C([N+](=O)[O-])=C2,1
CCc1nnc2c3cc4ccccc4n3cnn12,0
COc1cc2c(cc1OCCCCn1c(-c3cccs3)nc3ccccc31)N=CC1CCCN1C2=O,1
C[N+](C)(Cc1ccccc1)Cc1ccccc1.[Cl-],0
Cn1c2c(c3ccc(Cl)c(Cl)c31)CCn1c-2nc2ccccc2c1=O,0
Cc1nc2cc(Cl)c(N)cc2[nH]1,0
[O-][n+]1c2cc(CBr)c(CBr)cc2[n+]([O-])c2c(O)cccc21,1
O=C(N[C@@H](O)C(Cl)(Cl)Cl)c1ccccc1,0
Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O,0
COc1ccc(CCNC(=O)CC(C)=O)cc1,0
C=c1[nH]c2ccc(NCCN(CC)CC)c3c(=O)c4cc(OC)ccc4n1c23.Cl,1
Nc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)cc5)cc4)[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)cc2)cc1,1
Cc1cc2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)[nH]c2cc1C,1
N#CC(Cc1ccccc1)C(N)=O,0
COc1cccc(C(=O)O)c1[N+](=O)[O-],0
CC(C)(C#N)N1CCN(c2ccccc2Cl)CC1,0
O=C1NC2C(=O)c3c(Br)sc(Br)c3[C@H]2N1,1
NC(=O)c1ccccc1N,0
Cl.N=C(CCl)NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,1
CCN1CC[C@](O)(c2ccc(Oc3ccc(C)cc3)cc2)C(C(=O)c2ccc(Oc3ccc(C)cc3)cc2)C1.Cl,1
CN(C)C(=S)NN=C(C(=NNC(=S)N(C)C)c1ccccn1)c1ccccn1,1
COc1ccc(P2(=S)Oc3ccccc3-c3ccccc3O2)cc1,1
CSc1ccccc1C#C/C=C\C#Cc1ccccc1N,1
CCC(O)(Cc1ccccn1)Cc1ccccn1,0
COC(=O)C(C(Br)C(=O)c1ccccc1)C(c1ccccc1)[N+](=O)[O-],0
O=C(NNC(=O)c1ccncc1)Nc1ccc(Br)cc1,0
CC1(C)N=C(N)N=C(N)N1c1ccc(OCCCOc2ccccc2)c(Cl)c1.CCS(=O)(=O)O,1
Cl.O[C@@H](c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12)[C@@H]1CCCCN1,1
COc1cccc(C(COc2ccc3c(c2)oc(=O)c2cc(OC)ccc23)=NO)c1,1
CC=C(C)c1cc(=O)c2c(C)cc3c(c2o1)C(OC)(OC(C)=O)c1c(O)c(C2CC(C)(N(C)C)C(OC(C)=O)C(C)O2)cc(C2CC(N(C)C)C(OC(C)=O)C(C)O2)c1C3=O,1
Cc1cc[n+](CCc2ccccc2)cc1.[Br-],0
COc1cccc2c1C(=O)C=CC2=O,1
CCOc1ccccc1OCC,0
NC(=O)c1cccc(C2OC(COP(=O)([O-])O)C(O)C2O)c1.[Na+],1
CCOC(=O)CNC(=O)C(CSCc1c(O)[nH]c2ccccc12)NC(=O)CCC(N)C(=O)OCC.O=S(=O)(O)O,1
CN(C)c1cccc(S(=O)(=O)O)c1.[Na+],0
CC(=O)OC(Cc1ccc2ccccc2n1)(C(F)(F)F)C(F)(F)F,1
O=C(Nc1ccc(Cl)cc1)[C-](C(=O)c1ccc(Br)cc1)[n+]1cccc(-c2ccc(Cl)cc2)n1,1
C[C@]1([N+](=O)[O-])CO[C@H](c2cccc3ccccc32)OC1,0
Cc1nc2sccn2c1/C=N/N1CCNC1=O,0
CCOC(CN1CCCC1)OCC,0
O=S(=O)(CCBr)CCBr,1
O=Cc1cccc2c([N+](=O)[O-])cccc12,0
Cc1cc2occ(CC(=O)Nc3nnc(C4CC4)s3)c2cc1C,0
N=C(N/N=C/c1ccccc1)N/N=C/c1ccccc1,1
CCN(CC)C(=O)CCCCCCCC(=O)N(CC)CC,0
O=C1/C(=C/c2ccc3c(c2)OCO3)COc2ccc(-c3ccccc3)cc21,0
CC(=NNC(=S)N(C)C)C(=NNC(=S)N(C)C)c1ccccc1,1
CCC(CC)(CO)CO,0
NC(=O)c1ccc(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c1,0
O=C1c2cccc(NCCCNCCO)c2C(=O)c2cccc(NCCCNCCO)c21,1
O=C(CCN1CCCCC1)c1cccc(Cl)c1,0
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](NCc1ccc([N+](=O)[O-])cc1)CC2,1
NC(CSC(c1ccccc1)(c1ccccc1)c1ccc2c(c1)OCO2)C(=O)O,1
CCCCCCCCCCCCSC(=S)c1c(C)[nH]n(-c2ccccc2)c1=O,1
CC(C)(N)CNc1ccccc1,0
c1ccc(-c2nc3ccccc3nc2-c2ccc(Sc3ccc(-c4nc5ccccc5nc4-c4ccccc4)cc3)cc2)cc1,0
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O2)cc1F,1
CCOC(=O)N1CCC(N[C@@H]2c3cc4c(cc3[C@H](c3cc(OC)c(O)c(OC)c3)C3C(=O)OC[C@@H]32)OCO4)CC1.Cl,1
BrC[C@H]1O[C@H](c2ccccc2)[C@H](c2ccccc2)O1,0
NC(=O)C1(Nc2ccc(Br)cc2)CCCC1,0
CCC(=O)OC(c1cc2c(cc1Br)OCO2)C(C)Br,0
C=CN1C(=O)c2ccccc2C1=O,0
CCOC(=O)CC1(O)CSc2nc(N)cc(=O)n21,0
O=C(NNC(=S)Nc1ccc(C(=O)O)c(O)c1)c1ccncc1,0
S=C1NCC(c2ccccc2)S1,0
C=C1C(=O)O[C@H]2C[C@@]3(C)CCC[C@@H](C)C3=C[C@H]12,1
O=C(O)c1ccc(=O)[nH]n1,0
C[C@@H]1[C@@]2(O[C@@H]3C=C4[C@@H]5CC[C@@H]6Cc7nc8c(nc7C[C@@]6(C)[C@H]5C[C@H](O)[C@@]4(C)[C@]13O)C[C@H]1CC[C@@H]3C4=C[C@H]5O[C@]6(CCC(C)(C)O6)[C@@H](C)[C@H]5[C@]4(CO)[C@@H](O)C[C@H]3[C@]1(C)C8)O[C@@](C)(CO)C[C@@H]2O,1
CC(CC(C)(C)N1CC1)=NNC(=O)Nc1cccc2ccccc12,1
CCc1c(-c2cc3c(cn2)CCCC3)[nH]c2ccccc12,0
C=CCN(CC=C)c1ncnc2[nH]ncc12,0
COc1cc2c(cc1OC)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2,1
Cc1c(-c2ccc([N+](=O)[O-])cc2)[nH][nH]c1=O,0
Cc1ccc(CO)c2ccccc12,0
CCC12C[N+]3([O-])CCc4c([nH]c5ccccc45)C(C(=O)OC)(c4cc5c(cc4OC)N(C)C4C(O)(C(=O)OC)C(OC(C)=O)C6(CC)C=CCN7CCC54C76)CC(C3)C1O2,1
Cc1ccc(CN(C)Cc2nc(=O)c3cc(Br)cc(Br)c3[nH]2)cc1,0
N#Cc1cn(Cc2ccco2)c(=O)[nH]c1=O,0
O=C1CC(=O)OC(c2ccc([N+](=O)[O-])cc2)O1,1
O=c1c([N+](=O)[O-])c[nH]c2cc(Cl)ccc12,0
CC(CCc1ccccn1)(CCc1ccccn1)C(=O)c1ccccc1,0
Nc1ccc(N)c2c(O)c3ccccc3c(O)c12,0
O=C(C[Si](CC(=O)c1cccc(C(F)(F)F)c1)CC(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1,1
O=C1N[C@@H]2c3c(Br)sc(Br)c3C(=O)C2O1,1
CCCCS(=O)(=O)NC(=O)Nc1ccc(C)cc1,0
C[Sn+](C)C.O=[N+]([O-])[O-],1
COC(=O)C1=C(C(=O)OC)[C@@]2(c3ccccc3)O[C@]1(c1ccccc1)c1cc3ccccc3cc12,1
Nc1ncnc2[nH]c(=S)[nH]c12,0
O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0
C[C@@H](CSc1nc2c(c(=N)n1-c1ccccc1)c(=S)n(-c1ccccc1)c(=S)n2-c1ccccc1)CN(C)C,1
CSc1ncc(Br)c(N2CC2)n1,0
CN1CCN=C1c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C4=NCCN4C)cc3)cc2)cc1.Cl,0
C[C@]12CCC(=O)C(O1)c1c2c(O)c2c(ccc3c4ccccc4ccc32)c1O,1
Cc1ccc(S(=O)(=O)NN2CCCCCC2)cc1,0
COc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(OC)c3)cc2)c1,0
Oc1[nH]c2ccccc2c1N=NC(=S)NCc1ccccn1,1
COc1ccc2[nH]cc([C@@H]3[C@@H]4CC[C@@H](C4)[C@H]3NCc3cccc(CN[C@H]4[C@H]5CC[C@H](C5)[C@@H]4c4c[nH]c5ccc(OC)cc45)c3)c2c1,1
N=C1NC(=O)C(c2ccccc2)(c2ccccc2)S1,0
Cc1ccc(C=C2C(Cl)=C(Cl)C(Cl)=C2Cl)cc1,1
Cl.O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCCNCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2,1
N#Cc1nc(-c2ccccn2)c(-c2ccccn2)nc1C#N,1
Cl.O=C1c2[nH]cc(CN3CCNCC3)c2C(=O)c2c1c(O)c1ccccc1c2O,1
CC(=O)O[C@H]1CC[C@]2(C)C3C(=O)C[C@]4(C)C(C(C)=O)[C@H](N5CC5)C[C@H]4[C@@H]3CC[C@H]2C1,0
C=CC[N+]1(CC)CCN=C1CCCCCCCCCCCCCCCCC.CCOS(=O)(=O)[O-],1
OCN1CCOCC1,0
Cl.O=C1CCCC1CN1CCCC1,1
CCCC1(CO)NC(=O)NC1=O,0
CC(C)(CO)NC[C@@H](O)CS(=O)(=O)O,0
COc1cc2c(C=C3C(=O)Nc4ccccc43)c(Cl)n(C)c2cc1C,1
C=C1CC2(CC(c3ccccc3)OC(c3ccccc3)C2)OC1=O,1
Clc1coc2nc3ccccc3c(Nc3ccc4c(c3)OCO4)c12,1
CC(C)(C)c1nc2c(o1)C(=Nc1ccc(F)cc1)c1ccccc1C2=O,1
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1cc[nH]n1,0
C=C1C[C@](OC)(C(O)C(=O)N[C@H]2OCO[C@H]3[C@H]2O[C@H](C[C@@H](COC)OC)C(C)(C)[C@H]3OC)O[C@H](C)[C@@H]1C,1
Clc1cc(NN=C(c2ccccc2)c2ccccn2)ncn1,1
COc1ccc(C=Nc2ccc(NC(C)=O)cc2)cc1OC,0
Cc1cc(NC(=O)NC(=O)c2ccccc2NC(=O)CN)ccc1Oc1ncc(Br)cn1.Cl,1
COc1ccc(N[C@@H]2c3cc4c(cc3[C@H](c3cc(OC)c(O)c(OC)c3)C3C(=O)OC[C@@H]32)OCO4)cc1OC,1
Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1,0
c1ccc(N=PNc2ccccc2)cc1,0
COc1ccc(NN)cc1.Cl,0
CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,0
Cc1c(Cl)ccc2c([C@@H](O)CBr)cc(-c3ccccc3)nc12,0
CN1CCN(Cn2nc(-c3cc(F)c(Cl)cc3Cl)n(/N=C/c3ccc(Cl)cc3)c2=S)CC1,0
C[C@H]1CC[C@H]2C(CN(C)C)C(=O)O[C@@H]2[C@]2(C)C(=O)C=C[C@@]12O,1
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3C(=O)c3ccccc3)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC,1
CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])[nH]1,1
Cc1ccc(C)c(N=NC(C#N)C#N)c1,0
NC(=O)N1CCN(c2ccccc2)CC1,0
Cc1n[nH]c2c([N+](=O)[O-])c(=O)[nH]c(=O)n12,0
CCN(CCCl)c1cc(CN(C)C)cc(NC(=O)c2ccc(C(=O)Nc3cccc(N(CCCl)NN)c3)cc2)c1.Cl,1
Nc1ccccc1C#Cc1ccccc1C#Cc1ccccc1N,1
CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1.Cl,1
COc1cc(OC)c(C(=O)/C=C/c2cc3c(cc2OCc2ccccc2)OC(C)(C)CC3)cc1CC=C(C)C,1
CN(C)/C=C/c1c2c(nc3ccccc13)C(=O)c1cccnc1C2=O,1
CCOC(=O)C(Cc1ccc(OC)c(OC)c1Br)(NC(C)=O)C(=O)OCC,0
CO[C@H]1O[C@H](COCc2ccccc2)[C@H](N)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1,0
Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-],1
Cc1c(C)c(S(=O)(=O)N(CCCCCN)OCCCN)c(C)c2c1OC(C)(C)CC2.Cl,1
Cc1cc2nc3c(=O)n(C)c(=O)nc-3n(-c3ccc(Cl)cc3)c2cc1C,1
CCCCCCOCCOCCCNC(=O)c1cccnc1,0
O=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccccc1Nc1ccnc(C(F)(F)F)c1,1
O=[N+]([O-])C(Cl)(Cl)C=C(Cl)C(Cl)(Cl)[N+](=O)[O-],1
N=C(NNc1nc2cc([N+](=O)[O-])ccc2o1)c1ccccn1,1
Cc1cccc2c(N=Nc3ccccc3[N+](=O)[O-])c(O)[nH]c12,1
COc1ccc(C(=O)COc2cccc(/C=C3\COc4ccc5ccccc5c4C3=O)c2)cc1,1
CC(=O)Nc1cccc2c1Cc1cc([N+](=O)[O-])ccc1-2,0
O=c1[nH]c(O)c(-c2ccc(Cl)cc2Cl)[nH]1,0
Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c(O)c1,0
C1CCC(N2CCOCC2)CC1,0
O=C(NCCCOC(=O)c1ccccc1)c1ccccc1,0
COc1cc2c(C=C3C(=O)Nc4cc(C)c(O)cc43)c(Cl)n(C)c2cc1C,1
COC(=O)c1ccccc1OC,0
COc1ccc(OC)c(C(=O)C(=O)c2cc(OC)ccc2OC)c1,0
O=C(CCl)N1c2ccccc2Sc2c1ccc1ccccc21,1
O=c1[nH]c(=S)[nH]cc1Oc1ccc(Br)cc1Br,0
O=C(O)c1ccccc1NCc1ccco1,0
ON=C(NCc1ccccc1)c1ccccc1,0
COC(=O)c1ccc(C(=O)c2ccccc2)cc1,0
Cl[C@@H]1c2ccccc2[C@@]2(c3ccccc3)OO[C@]1(c1ccccc1)O2,1
O=C1N[C@@H](c2cccc3ccccc23)Nc2ccccc21,1
Cl.N=C(N)NN=C(CC(=O)c1ccccc1)c1ccccc1,0
CC(=O)Nc1cccc(Oc2ncccc2[N+](=O)[O-])c1,0
OC1C2CC3C1C3C2O,0
O=c1[nH]c(=O)n(C2CC(O)C(COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O2)cc1F,1
CC(=O)Oc1c(-c2ccccc2)[nH]c2cc([N+](=O)[O-])c(C(Cl)=Cc3ccccc3)cc12,1
N#CC(C(=O)CCl)c1nc2ccccc2o1,1
Cl.O=C(Nc1ccc(C2=NCCN2)cc1)Nc1cccc(NC(=O)Nc2cccc(C3=NCCN3)c2)c1,0
C/C(=N\NC(=O)C(C)SC(C)C(=O)N/N=C(\C)c1cccnc1)c1cccnc1,0
CN(C)CC1CCCC(CN(C)C)C1=O.Cl,1
Cc1ccc(NC(N)=S)cc1,0
CN(C)CC1CCC/C(=C\c2ccc(N(C)C)cc2)C1=O.Cl,1
N[C@@]1(C(=O)O)CCCC[C@@H]1c1ccccc1,0
COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3nnn2c31,1
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C[C@]12CCCC=CCO2,1
C[C@@H]1CN(C[C@H](O)c2ccc(Br)cc2)CCO1,0
COC(=O)C1=C(c2ccc3c(c2)OCO3)OC(c2cc(OC)c(OC)c(OC)c2)C1COC(C)=O,1
CC1(C)NC(=O)N(CCN(CCCl)CCCl)C1=O,0
Cl.NN(Cc1ccccc1)Cc1ccccc1,0
O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,0
CN(C)c1ccc(N)cc1,1
N=C(N)N.O=S(=O)(O)C(F)(F)F,0
CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)[C@]2(O)C=CC(=O)C3C(=O)N(c4ccccc4)C(=O)[C@]132,1
CC(=O)C1CC[C@@]2(O)[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0
COc1ccc2c(c1)c(/C=C/C(=O)O)c(Cl)n2Cc1ccc(Cl)cc1,0
Nc1ccc2c(c1)-c1ccc(F)cc1C2=O,0
C[C@]12OC(=O)[C@@]3(O)CC[C@@H]4[C@H](C[C@H]5O[C@]56C=CCC(=O)[C@]46C)[C@]45OCC6C(=O)O[C@@H]1C[C@@]6(C)[C@H](C4=O)[C@]23O5,1
Cn1cccc1-c1cc(-c2ccc(Br)cc2)n(Cc2ccccc2)c(=O)c1C#N,0
COc1ccccc1C(=O)c1ccccc1C(=O)c1ccccc1,0
COc1ccc2nc3c([N+](=O)[O-])ccc4c3c(c2c1)NC(=S)N4CCN(C)C.Cl,1
COc1cc(NCCCCCN=C(N)N)c2ncccc2c1.ON(O)O,1
N#CC(c1ccc(N)cc1)c1ccc(F)cc1,0
O=C(c1ccc([N+](=O)[O-])cc1)C(Br)C(Br)c1ccnc2ccccc12,1
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,1
CCOC(=O)NN=Cc1ccc(OC)cc1,0
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(CC(=O)Oc1cccc([N+](=O)[O-])c1)C2,1
CCCC(C)C1(CC)C(=O)[N-]C(=S)NC1=O.[Na+],0
O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Cl)cn2)c(C(F)(F)F)c1,1
COc1ccc(C(=O)O[C@@H]2[C@@H](OC)OC[C@H](O)[C@@H]2O)cc1,0
Cc1cc(C)[n+](CCOc2ccc(/C(=C(/Cl)c3ccccc3)c3ccccc3)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-],1
O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,1
Cc1cc(C)c(C)c(CN(C)C)c1,0
O=c1oc2ccccc2c(Cl)c1Cl,1
Nc1nc(Cl)c(N=Nc2ccc(Cl)cc2)c(NC[C@]2(CO)CC[C@@H](CCc3ccccc3)C2)n1,1
Nc1cc2c3c(cccc3c1)C(=O)N(CCN1CCCC1)C2=O,1
C/C=C/C(=O)Oc1cccc2cccnc12.Cl,1
Cc1cc2nc3ccc(O)cc3nc2cc1N,0
Cc1ccc(C(=O)N/N=C/c2cccs2)cn1,0
COc1cc(C2CC(C)(O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC,1
Nc1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)ccc3c2)cc1,0
Cc1ccc(NC(=O)c2cccc(OP(=O)(Nc3ccc(C)cc3)Nc3ccc(C)cc3)c2)cc1,1
Nc1ncc(CO)c(N)n1,0
CC(=O)Nc1nc(C)c(C(=O)N/N=C/c2cccn2C)s1,0
N#Cc1c(N)n(CCNC(=O)c2ccccc2)c2nc3ccccc3nc12,0
O=C1C(=Cc2ccc(O)cc2)CCC/C1=C\c1ccc(Cl)c(Cl)c1,1
c1cc2c(cc1N=C1NCCO1)CCCC2,1
COC1=C(Cl)C(=O)c2ncccc2C1=O,1
COC(=O)Cc1ccccc1C(=O)OC,0
Cl.N=C(N)N/N=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccn12,1
CC(=O)OCCC/C(=C\c1ccc2ccccc2c1)[N+](=O)[O-],1
COC(=O)C1C(=O)C(C(=O)OC)[C@]2(O)C(C(=O)OC)[C@H]1C[C@@H](c1ccc(OC(=O)C(C)c3ccc(CC(C)C)cc3)cc1)C2C(=O)OC,1
COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)OC2)cc1,1
Cc1ccc(C(=O)Cc2ccccc2)c(O)c1,0
Cc1c2cc[n+](C)cc2c(C)c2c1sc1ccccc12.[I-],1
CC1=CC=CN2CCC(=O)N=C12,0
Cc1cc(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)no1,0
CC(=O)Nc1cc2c(c(Cl)c1Cl)-c1ccccc1C2=O,0
O=C(O)C1C(C(=O)O)[C@@H]2C[C@H]1[C@@H](Br)[C@H]2Br,0
CN1CCN(CCn2c3c4ccccc4ccc3c3oc(=O)c4ccccc4c32)CC1.Cl,1
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1,0
COC1C=CC=C(C)C(=O)Nc2cc(O)c(NCCCl)c(c2O)C=C(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O,1
CC(C)NC[C@H](O)c1ccc(O)c(O)c1.Cl,0
CN(C)C1C(=O)C(C(=O)NCN2CCN(C(N)=NC(=N)N)CC2)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cl,1
N#CC(C#N)=Cc1ccco1,0
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,1
CC(C)(C)C1=CC(=CC=C2C=CN(CCCCCCCCCCCO)C=C2)C=C(C(C)(C)C)C1=O,1
O=C(c1coc(=O)c(-c2ccc(F)cc2)c1)c1ccccc1O,0
Cn1ncc2c(Nc3ccc(Br)cc3)nc(Nc3ccc(Br)cc3)nc21,1
O=C(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0
CN(C)CCCN=c1c2ccccc2n(C)c2[nH]c(=O)n(C)c(=O)c12.Cl,1
O=[N+]([O-])c1ccc(O)c2ncccc12,1
CC(C)CC(=NNC(=O)c1ccncc1)c1cc(Cl)ccc1O,1
N=C1c2ccccc2-c2ccccc21,0
Oc1ccccc1C1CCCCC1,0
CC[n+]1c(C)cc(C)c2ccccc21.[I-],0
COc1cc([N+](=O)[O-])c(OC)cc1Nc1ccccc1C(=O)O,0
CC(=O)c1cc(C(C)C)ccc1C,0
CCCCC(CC)COP(=O)(O)O,0
N#CCCNC(=S)Nc1ccccc1,0
CSc1cnc2ccccc2c1Sc1c[nH]c2ccccc2c1=O,1
Nc1cc(Cl)ccc1Nc1ccccc1,0
N[C@@H]1CCc2ccccc21,0
CC(=O)NNC(=O)c1cccc(C(=O)O)c1,0
Fc1cc(-c2nnc3sc(COc4ccc(Cl)cc4Cl)nn23)c(Cl)cc1Cl,0
CCC(CC)CC1CCCCC1=O,0
CCN(CC)CCCNc1[nH]ncc2cc3c(nc4ccc(OC)cc43)c(C)c12,1
COc1cc(C(=O)N[C@@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(SC)c(=O)cc32)cc(OC)c1OC,1
Clc1ccc(C2=NN=C3C(c4ccccc4)=Nc4ccccc4N3C2)cc1,1
CCCCCCCCCCSC[C@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O,1
CC(C)(C)NC(=S)NN=Cc1ccccn1,1
CC(C)(C)c1ccc(O)c(C(c2ccc([N+](=O)[O-])cc2)c2cc(C(C)(C)C)ccc2O)c1,1
O=C(O)/C=C/C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,0
CC(=O)OC1=C2C(C)C(OC(=O)C(OC(=O)CCC(=O)O)C(NC(=O)c3ccccc3)c3ccccc3)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(OC(=O)CCC(=O)O)C3(C)C1=O)C2(C)C,1
Cc1nc([C@H]2CC[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cs1,1
COc1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1OC,0
Cn1ncc(CC(=O)O)c1-n1nnc2ccccc2c1=O,0
CC(=O)Oc1c2c(c(OC(C)=O)c3c1n(C(C)=O)c1ccccc1n3C(C)=O)n(C(C)=O)c1ccccc1n2C(C)=O,1
Cc1cc(S(=O)(=O)O)cc(C)c1N,0
NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0
COC(=O)c1ccc2c(c1)CCN2C(=O)c1cc2c(cc1Br)OCO2,1
C(=NC1CCCCC1)c1c[nH]c2ccccc12,0
COc1ccccc1C=NN=C(N)C(=N)NN=Cc1ccccc1OC,0
Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])o2)cc1,1
CC(O)COCC(C)OC(C)C,0
C[As](C)Sc1ccccc1C(=O)O,1
CCOC(=O)CCc1nc(=O)c2c3c(sc2[nH]1)CCCC3,0
CN(C)c1ccc(/C=N/n2c(-c3cc(F)c(Cl)cc3Cl)n[nH]c2=S)cc1,0
C=c1c(C(=O)CCCCC(=O)NCc2ccccc2)c(C)[nH]c1=Cc1[nH]c(-c2ccc[nH]2)cc1OC.Cl,1
CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)[C@]2(O)C=CC(=O)C(C#N)[C@@]12C#N,0
CCCC(=O)OC[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1OC(=O)CCC,1
COc1ccc(C=O)c(Br)c1O,0
CCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCC)c4c3O)c(O)c12,1
Cc1c2cccc-2ccc2c1[nH]c1ccccc12,1
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C3C(=O)c4c(c(O)c5ccccc5c4O)C(=O)C3=C3C(=NN(c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[Se]3=O)[C@@]2(C)O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O,1
COc1cc(N(C(C)=O)c2ccc(O)cc2)c2ncccc2c1,0
COC(=O)Nc1nc2cc(C(=O)c3ccc[nH]3)ccc2[nH]1,1
O=C(O)c1c([N+](=O)[O-])cnc2ccccc12,0
CC1=C[C@]2(C)[C@@H]([C@H]3C(C)=C[C@]2(C)C(=O)[C@]3(C)O)[C@@](C)(O)C1=O,0
CC(C)N1CCO[C@@H]1c1ccccc1,0
Cc1nn(-c2nc(-c3ccccc3)c(C#N)c(=O)n2C)c(C)c1/N=N/c1ccc(C(=O)O)cc1,0
O=P(Cc1cccc2ccccc12)(c1ccccc1)c1ccccc1,0
CCOC(=O)Nc1ccc2c3c(cccc13)-c1ccccc1-2,1
O=C1C(Cl)=C(N2CCC[C@H]2CO)C(=O)c2c(O)ccc(O)c21,1
Cc1nc(Cc2ccccc2)sc1CC#N,0
CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC.Cl,1
Cc1ccccc1N1CCN(CCO)CC1,0
O=C(O)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cccc12,0
COc1nc2c(c(=O)n1C)CN(Cc1ccccc1)C=N2,0
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(CC(=O)Oc1cccc(F)c1)C2,1
O=C1N=C(SC(SC2=NC(=O)C3(NN2)c2ccccc2-c2ccccc23)=C(SC2=NC(=O)C3(NN2)c2ccccc2-c2ccccc23)SC2=NC(=O)C3(NN2)c2ccccc2-c2ccccc23)NNC12c1ccccc1-c1ccccc12,1
COc1nc2c(c(=O)n1C)CN(c1ccccc1)C(=O)CN2,0
O=C(OCc1ccc(Cl)cc1Cl)OCc1ccc(Cl)cc1Cl,0
CC(=O)c1ccc2c3c(n(C)c2c1)CCCC3,0
NC12CC3CC(CC(C3)C1)C2,0
O=C(NCCNCCNCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12,1
OCCN(CCO)c1ccc(OCc2ccccc2)cc1,0
C1C[C@H]2CC[C@@H]1CNC2,0
NC(=O)N1CCN(C(N)=O)CC1,0
Nc1ccc(OS(=O)(=O)c2ccccc2)cc1,0
O=[N+]([O-])C(Cl)(Cl)/C=C(\Cl)C(Cl)(Cl)[N+](=O)[O-],1
COc1cccc(/C=C2/CCC(CN(C)C)C2=O)c1.Cl,1
Br.O=[N+]([O-])c1ccccc1CN1CCCCC1,0
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(Cl)c(C(=O)Nc2ccc(C3=NCCN3)cc2)c1,0
Cc1ccc(C(=O)CCCCC(=O)c2ccc(C)cc2)cc1,0
CCN(CC)c1ccc(C=NNC(=O)c2cccc(Nc3ccnc(C(F)(F)F)c3)c2)c(O)c1,1
CN1CCC(O)CC1,0
COC(=O)c1c(C(=O)OC)c(C(c2ccccc2)c2ccccc2)n(-c2ccccc2)c1Cl,1
Cc1ccc2nc3c(C(=O)NCCN(C)C)cccc3cc2c1.Cl,1
O=C(COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1)Nc1nc2c(s1)CCCC2,1
Cc1ccc(C2(SCC(N)C(=O)O)c3ccccc3-c3ccccc32)cc1,0
CCN(CC)c1ncnc2c1nnn2C,0
O=c1cc(/C=C/c2ccccc2)[nH]c2cc3c(cc12)OCO3,1
CCCC(=O)Nc1cc(C(=O)N2C[C@@H]3C[C@]34C2=CC(=O)c2[nH]cc(C)c24)n(COC)c1,1
O=c1[nH]cnc(O)c1C1C=CC=CC=C1,0
Cc1nn(-c2ccccc2)c2c1N=c1s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n1CN2,0
CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccccc1Cl,1
Nc1nc(SCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,0
N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+]([O-])c2ccc(F)cc2[n+]1[O-],0
CC(C)(CO)N=C1C(=O)c2c(O)ccc(O)c2C(=O)C1Cl,1
C[C@@]1(CCl)C(=O)C=Cc2ccccc21,0
C#CC(C)(O)C(C)C,0
CCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(=O)C(F)(F)F)CC2,1
CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,1
C[C@](O)(Cc1cccnc1)c1cccs1,0
Cn1c(=O)c2[nH]c(CCCCCC(=O)O)nc2n(C)c1=O,0
ICCC(c1ccccc1)(c1ccccc1)c1ccccc1,1
CCOC(=O)c1cccc(NC(=O)CCl)c1,1
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(C)=O)C[C@@H]1O[C@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@@H](C)O1)C3=O.Cl,1
COc1ccc(C(=O)C=Cc2ccc(OCC(=N)N)cc2)cc1OC.Cl,1
CCCN(CC(=O)O)N=O,0
Cc1cccc(C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)O)c1,0
O=P(NCc1ccccc1)(OCc1ccccc1)OCc1ccccc1,0
CCN(CC)c1ccc(/C=N/N2CCCCCC2)cc1,0
O=c1ss/c(=N\c2ccccc2)n1-c1ccccc1,0
c1ccc(-c2cnnc3c4ccccc4nn23)cc1,0
CCCSc1nnc(Nc2cccc(C)c2)s1,0
Cc1cccnc1NC(=S)Nc1ncccc1C,0
ClCCN(CCCl)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1,1
CN(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1,0
CC(C)[Si](OC/C(=C/COC(C)(C)C)[C@H]1C=CC(C(=O)c2ccccc2N2CN(C)C(=O)N(C)C2)C1)(C(C)C)C(C)C,1
O=C(COc1cccc(/C=C2\CSc3ccc(Cl)cc3C2=O)c1)c1ccc(Cl)cc1,1
Nc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc(N)c3ccccc43)cc2c1,1
Cc1nn2c(n[n+]([O-])c3ccccc32)c1C,0
CCN(CC)Cc1cc(Nc2nc(NC3CCC(N(C)C)CC3)c3ccccc3n2)ccc1OC,1
CC(C)CC(O)C(C)C,0
Cl.NCCCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2,1
CCCCCCN(CCCCCC)C(=S)NN=C(C)c1ccccn1,1
CN(C)CC1CCCC(CN(C)C)C1=O.Cl,1
CCN(CC)C(=O)c1cccc(OC)c1OC,0
S=C(NN=Cc1ccccn1)N1CCCCC1,1
N=c1c(C(N)=O)cnc2n1CCCCC2,0
O=C(O)CN1CCNCCN(CP(=O)(O)O)CC1,1
COc1cc2[nH]c(CSc3nc(=O)c4ccccc4[nH]3)nc(=O)c2cc1OC,0
O=C(NN(C(=O)c1ccccc1)c1cccs1)c1ccccc1,0
CC(=O)Nc1nc(C)c(C(=O)NNS(=O)(=O)c2ccccc2)s1,0
CC(=O)Nc1ccc(N=NN(C)C)cc1,0
CCN(CC)CCNc1ccc2ncn3c4c(OC)cccc4c(=O)c1c23,1
O=C1CC(c2ccccc2)C(c2ccccc2)C1=O,0
CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(Cl)cc2)n2c1CCC2,1
C=C1CC(C)(COc2ccc3c(C)cc(=O)oc3c2)OC1=O,1
CCSC[C@H]1C[C@](O)(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)C(=O)O1,0
CCOc1cccc2cc(C(N)=O)c(=N)oc12,0
CCN(CC)C1Oc2cc3c(cc2C(c2cccc(OC)c2OC)C1C)OCO3,1
O=c1[nH][nH]c(=O)c2nc(Nc3ccccc3)ncc12,0
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc2c3c(cccc13)CC2,1
CCCCCCCC=CC1CCC(CN(C)C)C1=O.Cl,1
Clc1ncc(Cl)c(Cl)n1,1
CC(=O)n1cc(C=C2C(=O)CC(C)(C)CC2=O)c2ccccc21,0
COC(=O)c1ccc([N+](=O)[O-])o1,0
CCCCCC(=O)NC(c1ccccc1)C(O)C(=O)O[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H](O[C@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@]3(C)C(=O)C(=O)C(C1C)C2(C)C,1
CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12.CS(=O)(=O)O,1
Cc1ccc(C(SCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1,1
COc1cc(C=C2C(=O)N(C(=O)c3ccccc3O)N=C2C)ccc1O,1
Cc1[nH]c(N)nc(=O)c1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0
CC(=O)S[C@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2,1
Clc1ccc(/C=N/N2CCCCCC2)c(Cl)c1,0
CSCCc1[nH]c(O)c(C(C)=Nc2ccccc2)c1O,0
CCSc1ccccc1,0
Cc1n[nH]c2ccc([N+](=O)[O-])cc2c1=O,0
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@]12CO2,1
CC(=O)CC(=O)NC1CCCCCC1,0
Cn1cnc2c(=S)[nH]cnc21,0
CC=CC=CC(=O)c1c2cccc(O)c2c(O)c2c(O)cc(C)cc12,1
CCN(CC)c1ccc2nc3c(C(N)=O)cc(O)c(O)c3[o+]c2c1.[Cl-],1
O=C(OC1CCCC1)c1ccccc1,0
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C=NNC(=O)CN.Cl,1
CC(C)[C@]12NC(=O)NC(=O)N1CCS2,0
NC(CSC(c1ccccc1)(c1ccccc1)c1ccc(F)cc1)C(=O)O,1
COc1ccc(OC)c(C=C2CCc3ccccc3C2=O)c1,1
CCC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1,0
COc1ccc(-c2[nH]c3ccccc3c2-c2ccc(OC)cc2)cc1,1
C/C(=N\N(Cc1ccccc1)c1ccccc1)c1ccccc1,0
C[C@H]1CCC/C=C/[C@H]2C[C@H](OC(=O)CN(C)C)C[C@@H]2[C@H](OC(=O)CN(C)C)/C=C/C(=O)O1.Cl,1
CC(=O)OC[C@H]1[C@H](COC(C)=O)[C@H](C)C=C[C@H]1C,0
N#CC(=Cc1cc2ccccc2[nH]1)c1cc(-c2ccc(Cl)cc2)[nH]n1,0
Cc1c(C)n(-c2ccccc2)c2nc([S@+](C)[O-])nc([S@+](C)[O-])c12,1
NS(=O)(=O)c1cccc([N+](=O)[O-])c1,0
BrCc1ccc2ccc3ccc(CBr)nc3c2n1,1
CCOC(=O)C1CC(C(=O)OCC)C(=O)C1=O,0
COc1ncnc2c1cnn2C,0
COc1ccccc1C1OCC(C)(C)CO1,0
Clc1ccc(Cl)c(N=Cc2ccc3c(c2)OCO3)c1,0
COc1ccc(CC(=O)Cc2ccc(OC)c(OC)c2)cc1OC,0
S=C(NCc1ccccc1)c1nc[nH]c1C(=S)NCc1ccccc1,1
O=C1C(=Nc2ccc(Nc3ccccc3)cc2)Oc2ccccc21,1
COc1cc2c(cc1OC)-c1[nH]c3ccc(C#N)cc3c1CC(=O)N2,1
N#CC(C(CCCO)=NCCCC(=O)O)c1nc2ccccc2[nH]1,0
O=C1N[C@H]2CCCCC2C(=O)N1OS(=O)(=O)c1ccccc1,0
NNC(=O)c1ccccc1F,0
CC(=NNC(=S)N1CCN(C2CCCCCC2)CC1)c1ccccn1,1
CC(C)c1ccc(-c2nc3ccccc3s2)cc1,0
Cc1cc(C)c(C(=O)O)c(C)c1Br,0
CC(=O)N1[C@H](CCc2ccccc2)C[C@](C)(C=O)[C@H]1Cc1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1,1
O=[N+]([O-])c1ccc(NN=Cc2ccc(O)cc2O)nc1,1
CCCCCCCCCCCCCCCCCCN(C)C[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC,1
COc1ccc2[nH]c(Cl)c(C=C3C(=O)Nc4ccccc43)c2c1,1
O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc([N+](=O)[O-])o2)C[C@]1(O)c1ccccc1,1
CCOC(=O)c1c(SCCN(CC)CC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O,1
O=S1(=O)CCN(C2CCCCCCC2)CC1,0
O=C(c1ccco1)c1c(C(F)(F)F)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-],1
COc1cc2c(cc1OCCCOc1ccc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)cc1)N=CC1CCCN1C2=O,1
N#CSCC(=O)c1ccc2ccccc2c1,0
Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1,1
C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,1
O=C(NCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccc(OCc2ccccc2)c1OCc1ccccc1,1
CCCCOCCOC(=O)c1ccc(Cl)cc1,0
Cc1nc(Cl)c(Cl)c(Cl)n1,1
C#CCOC(=O)Nc1cccc(Cl)c1,0
c1ccc(C2CCCCC2)c(OCCCCCN2CCNCC2)c1,1
COc1cc2c(/C=C3/C(=O)Nc4ccc(O)cc43)c(Cl)n(Cc3ccccc3)c2cc1C,1
O=C(O)c1ccc2c3c(cccc13)CC2,0
CC1(c2nc3ccccc3cc2C#N)OCCO1,0
COc1ccc(CN[C@@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(SC)c(=O)cc32)c(OC)c1OC,1
COc1ccc(CC2NC(=O)C(NC(=O)c3c4nc5c(C(=O)NC6C(=O)NC(Cc7ccc(OC)cc7)C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@H]6C)ccc(C)c5oc-4c(C)c(=O)c3N)[C@H](C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C2=O)cc1,1
C=CCCN1CCCC1,0
O=C(O)C1=C[C@@H]2C=C(Cl)C=C[C@H]2OC1=O,0
Cl.c1ccc2c(N3CCCCC3)ncnc2c1,0
CCN(CC)CCNC(=O)C(Cl)=C1C(Cl)=C(Cl)C(Cl)=C1Cl,1
O=C(Cc1ccc(Cl)cc1)c1ccccc1,0
CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,0
Cc1ccc(-n2c3nc(=O)n(C)c(=O)c-3nc3ccccc32)c(C)c1,1
CCOC(=O)/C(I)=C/c1cc(OC)c(OC)c(OC)c1,1
COc1ccc(C=O)c(C)c1,0
Cc1nc(=O)c2cnn(CCO)c2[nH]1,0
CCSc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,0
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(C)=NO)CC1OC1CC(N)C(O)C(C)O1)C3=O,1
S=c1[nH]nc(Nc2cccc3ccccc23)s1,0
CC(=N)NP(=O)(Oc1ccccc1)Oc1ccccc1,0
CSC(=N)NS(=O)(=O)c1ccc(NC(C)=O)cc1,0
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3OC(=O)CCl,1
CCN(CC)c1ccc(/N=C2\C=CC(=C(C#N)C#N)c3ccccc32)c(C)c1,1
CCN(CC)CCN1C(=O)c2c(c3c4cccc(Cl)c4n([C@H]4O[C@H](CO)[C@H](OC)[C@H](O)[C@@H]4O)c3c3[nH]c4c(Cl)cccc4c23)C1=O,1
COc1ccc(-c2csc(NC(=O)COC(=O)/C=C/c3ccco3)n2)cc1,0
CCOC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0
COC1C(=O)C(C)C[C@@H](C)/C=C/C=C/C=C(/C)[C@H](OC)C[C@H]2CC[C@H](C)[C@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@@H]([C@@H](C)C[C@H]2CC[C@H](O)[C@@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1OC(=O)CN(C)C.CS(=O)(=O)O,1
O=NN(c1ccccc1)c1ccccc1,0
CN(CCNC(=O)c1c[nH]c2c1ccc1ccccc12)CCNC(=O)c1c[nH]c2c1ccc1ccccc12,1
CN(CCO)Cc1ccc(Cl)cc1,0
CCCCN(CCC#N)CCCC,0
CN(C)CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C.S=c1[nH]cnc2[nH]cnc12,1
Cl.Cn1c2nc3ccccc3c-2cc2ccccc21,1
CC(C)(C)N1CC1C#N,0
NN=C(NN=Cc1ccccc1)c1ccccc1,0
COc1ccc(CNCCCNCc2ccc(OC)c(OC)c2)cc1OC,0
COc1c(O)cc2c(O)c1C=C(C)C[C@@H](OC)[C@@H](OC(=O)CN)[C@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)N2.Cl,1
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0
CN1CCN(CCNc2ccc(CO)c3sc4ccccc4c(=O)c23)CC1,1
CCCOC(=O)c1ccc(C(=O)OCCC)nc1,0
CN(C)Cc1ccc(O)c(CN(C)C)c1,0
Oc1coc(O)c1Cc1ccccc1,0
Cc1ccc(N(/C=C/C(=O)C(F)(F)F)CC(=O)c2ccc(Cl)c(Cl)c2)cc1,1
Cc1cccc2c(N)c3cccc(C(=O)NCCNCCN)c3nc12.Cl,1
Br.N=C(N)S[C@H]1c2ccccc2-c2cc([N+](=O)[O-])ccc21,1
CN(C)CC[C@@]1(c2ccccc2)CCN(C)C1=O,0
CCOC(=O)CC(=O)c1cccnc1,0
COC(=O)CCC(NC(=O)C(C)NC(=O)COC1C(O)C(OC(=O)CCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)OC(OCc2ccccc2)C1NC(C)=O)C(N)=O,1
CC(C)(C)C(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1,0
CCOC(=O)CCCCN(C)CCCCC(=O)OCC,0
CC(=O)Oc1ccccc1O,0
CCCCCCCCCCCCCCCCCCN(C)C[C@H](COC)O[P@](=O)([O-])OCC[N+](C)(C)C,1
CC(=O)N=C1C(=O)c2nc3n(c2C(=O)C1C)CC[C@@H]3OC(=O)c1ccccc1,1
Cl.NCCN1C(=O)c2cc(Cl)c(Cl)cc2[C@@]1(O)c1ccc(Cl)cc1,1
COC(=O)Nc1nc2cc(C(=O)C3CC3)ccc2[nH]1,1
O=C1CCCN1,0
O=C(Nc1cccc(Cl)c1)c1cc(N=Nc2ccc([N+](=O)[O-])cc2Cl)ccc1O,1
CC(=O)Nc1cc(C)ns1,0
C[C@@]1(Br)Cc2ccccc2C1=O,1
Nc1[nH]c2cc(Cl)ccc2c(=O)c1-c1ccccc1,0
CCCCCOC(=O)COc1ccc(Cl)cc1Cl,0
CC/C(=C\c1ccccc1)[N+](=O)[O-],0
O=C1C(=Cc2ccc(O)c([N+](=O)[O-])c2)CCCC1=Cc1ccc(O)c([N+](=O)[O-])c1,1
COC(=O)c1ccc(C=Cc2cc(O)ccc2O)cc1,1
O=C1c2cccnc2-c2nc(-c3ccccc3)cc3c2c1nc1ccccc13,1
Cc1cn([C@@]2(CF)O[C@H](CO)[C@H]2C)c(=O)[nH]c1=O,0
COc1cc(N=c2[nH]c3cc(C(F)(F)F)ccc3nc2C)cc(OC)c1OC.Cl,1
COc1cc2c(c(OC)c1)C(=O)C(=O)C(CC1(C)OCCCO1)=C2,1
COc1ccc(C=CC(=NNC(=O)NN=C(C=Cc2ccc(OC)cc2)C(C)(C)CN2CCCCC2)C(C)(C)CN2CCCCC2)cc1.Cl,1
CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)COC(=O)CN,1
COC(=O)CCN1CCN(c2ccccc2Cl)CC1,0
C(=Cc1ccccc1)COc1ccccc1C(N1CCOCC1)n1nc2ccccc2n1,1
O=S(=O)(O)c1cccc2ccc(O)cc12,0
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OC(C)=O)CC[C@H]4[C@@H]3[C@@H](C)[C@]2(O)C1,0
COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3nc12.Cl,1
Cn1c(=O)c2c3ccccc3c(C(=O)c3ccccc3)n2c2ccccc21,1
O=C(O)C(F)(F)F.Oc1c2c(c3c4c(c[nH]c14)CCN3)=c1c(Br)cc(Br)cc1=CCN=2,1
Nc1ncnc2[nH]cnc12,0
O=C(Nc1ccc(Oc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1)Nc1ccc([N+](=O)[O-])cc1,1
COC(=O)C(OC(=O)NS(=O)(=O)N(c1ccc(F)cc1)C1CCN(Cc2ccc(F)cc2)CC1)C(C)C,0
Cl.Nc1ccc(CCCCc2ccc(Cl)cc2Cl)cc1,0
COC1(OC)C[C@H](C)[C@@]23O[C@]24C2=CC(=O)C=CC2=N[C@H]3C#CC=CC#C[C@]14O,1
N=S(c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-],1
CN(C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O,0
CC1(c2ccc(Cl)cc2)OC(=O)CC(=O)O1,0
O=C1NC(=O)C2(CCCCC2)N1,0
CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccc(Cl)cc3)C[C@@](O)([C@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C,1
Cc1ccc(C(=O)N/N=C/c2ccccc2)cn1,0
Cc1cc(N=Nc2c(O)[nH]c3ccccc3c2=O)ccc1N=Nc1ccc(C(=O)N(C)C)cc1,0
CC(C)OP(=O)(OC(C)C)C(N(C)C)P(=O)(OC(C)C)OC(C)C.Cl[Sn](Cl)(Cl)c1ccccc1,1
O=C1C(CO)C(CO)C(CO)C1CO,0
CC(C)c1ccc(C(=O)OCCCl)cc1,0
COC[C@@H](/N=C/N1CCCc2ccccc2[C@@H]1CCCCl)C(C)(C)C,1
O=C(NNC(=O)c1csc(NC(=S)NC2CCCCC2)n1)c1ccccc1,1
Nc1c(Br)cc(Br)c2c1C(=O)c1c(cccc1S(=O)(=O)O)C2=O,0
CC(=O)N1CCOC12CCN(Cc1ccccc1)CC2,0
Cc1cn([C@@H]2CCCO2)c(=O)nc1N,0
CC(=NNC(=S)NC1CCCCC1)c1nc2cccnc2[nH]1,1
Nc1ccc(CCc2ccc3ccccc3n2)cc1,0
Cl.O=C1C=C2S[C@H]3C[C@@]24C[C@]1(O)N1CC=C2C=Nc5c(O)c(c4c1c52)N3,1
O=c1c2ccccc2cc(O)n1Nc1ccccc1,0
CC(C)CC1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O,1
Nc1ccc(C(=O)Nc2cccc(N)c2)cc1,0
CN(C)CCNC(=O)c1cccc2ccc(-c3ccncc3)nc12.Cl,1
CCCC=C1CCCC(=O)C1,0
Cc1cc2c(cc1C)C(=O)CCC2,0
Nc1ccc(C(=O)c2cccs2)cn1,0
CC1=NC(C)=C(C(=O)NNC(=O)c2ccccc2O)CC1C(=O)NNC(=O)c1ccccc1O,1
CCCOC(=O)CSC#N,0
CCCCC1c2c([nH]c3ccccc23)-c2c(c(O)n(-c3ccc(OC)cc3)c2O)C1CCC,1
CSc1ncc2ncn(C3OC(CO)C(O)C3O)c2n1,0
COc1ccccc1NC(=S)NN=Cc1cccc(C)n1,1
Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,1
COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1,1
O=C(c1ccccc1)c1c(C(F)(F)F)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-],1
NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,0
CC(=O)OC1=C2C(C)[C@H](OC(=O)C(O)C(NC(=O)C(C)(C)C)c3ccccc3)C[C@@](O)([C@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C,1
COc1cccc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)c1O,1
Clc1ccc(N2CCN(CCCN3CCN(c4cccc(Cl)c4)CC3)CC2)cc1,1
Cc1nn(C(=O)c2ccccc2O)c2c1[C@H](c1ccccc1)SC(=N)N2,1
CCCC(O)CN,0
CN(CCCCCl)[P@](=O)(OCc1ccc([N+](=O)[O-])o1)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O,1
CC(C)=CCC[C@@]1(C)C=Cc2c(ccc3c2[nH]c2cc(O)c(C)cc23)O1,1
CC(=NNC(=S)Nc1ccc(C)cc1)c1nc2cccnc2[nH]1,1
O=C(NC1CCCCC1)OCc1c(COC(=O)NC2CCCCC2)c(-c2ccc(Cl)c(Cl)c2)n2c1CCC2,1
Cc1c2cnccc2c(C)c2c1c1ccccc1n2C[C@@H]1CO1,1
c1ccc2c(c1)nnn2Cn1nnc2ccccc21,0
C[As](C)SC[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1,1
O=C(c1ccccc1)C(Cc1ccccc1)N1CCCCC1,0
CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.O.[Cl-].[H+],1
Oc1c(CN2CCCCC2)ccc2cccnc12,1
Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1,1
S=c1[nH]cnc2c1ncn2-c1ccccc1,0
S=C(CSc1ccccc1)Nc1cccc2ccccc12,0
Fc1ccc(CSc2ncnc3c2ncn3[C@@H]2CCCCO2)cc1,0
COc1cc(C2c3cc4c(cc3OC(NCCO)C2C)OCO4)cc(OC)c1O,1
COc1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)[nH]c(=O)c2C#N)c2ccccc12,1
O=C(Nc1nc2ccccc2s1)Nc1ccc([N+](=O)[O-])cc1Cl,1
CCCCOc1ncnc2[nH]cnc12,0
Ic1ncnc2[nH]cnc12,0
O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCC1CCCO1,0
CSc1ccc2c(c1)N(CC[C@@H]1CCCCN1C)c1ccccc1S2.Cl,1
COC(=O)Cc1cccnc1,0
Nc1cc(C(F)(F)F)ccc1Br,0
COC(=O)C1CSCN1C(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(O)c(OC)c1,0
CC(=O)OCC1OC([S-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CCP(CC)CC.[Au+],1
CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)C(C(C)=O)CC[C@H]4[C@@]34C=C[C@]2(C1)c1c(O)oc(O)c14,0
CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])[nH]1,1
Cn1c(=O)c2[nH]c(=S)n(Cc3ccccc3)c2n(C)c1=O,0
CN(C)CC(CN(C)C)C(=O)C1CC1,0
N#Cc1c(N)n(C2OC(CO)C(O)C2O)c2ncnc(N)c12,1
Cc1cc(C)n(-c2nc(-c3ccccc3)c(C#N)c(=O)n2C)n1,0
[O-][N+]1=C2CCCCC2=NN[C@H]1c1ccccc1O,0
C[C@@]1(C(N)=O)C[C@@H]2C=C[C@H]1C2,0
Cc1cccc(Cl)c1N,0
OCc1ccccc1O,0
CN(C)/C=N/S(=O)(=O)c1nn2c(C=O)c(-c3ccc(-c4ccccc4)cc3)nc2s1,1
CN(C)C(=O)NP(=O)(N(C)C)N(C)C,0
Cc1c(CCCl)c(N=[N+]=[N-])n2c(nc3ccccc32)c1C#N,1
O=C1C=CC(=O)C2C3C=CC(C12)C1C3C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,1
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cccc(N)c3)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O,1
Nc1nnc2cc(Cl)ccc2n1,0
Oc1[nH]c2ccccc2c1N=NC(=S)N1CCCCCC1,1
CCOC(=O)c1c(CN(C)Cc2ccccc2)nc2ccc(Cl)cc2c1-c1ccccc1,0
Cc1c(C(N)=O)sc2ncn(CCO)c(=O)c12,0
CN(C)C1C=CCCC1,0
C=CC1OC2C3CC(C2O1)C1OC31,0
O=C(COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1)Nc1nc2ccccc2s1,1
CSc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,1
CCSc1cnnc2ccccc12,0
Cc1cc(=O)n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)[nH]1,0
CC[C@]1(c2ccccc2)SC(=O)NC1=O,0
CC1(C)S[C@@H]2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)[O-].[K+],0
Cc1nn(C(=O)c2ccccc2O)c2c1[C@H](c1ccco1)SC(=N)N2,1
CCCCCCCCCCNC(=O)CI,1
Nc1nc(O)c(CC(=O)O)s1,0
O=C1C2=CC(c3ccc(F)cc3)C(=O)O[C@@H]2Oc2ccccc21,0
CC(=O)NC(Cc1ccc(O[P@](=O)(OCc2ccc([N+](=O)[O-])o2)N(C)CCCCCl)cc1)C(=O)N[C@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1,1
CCCOC(=O)N1CCCC1,0
O=C1CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N1c1ccccc1,0
O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc([N+](=O)[O-])cn1,0
CON=C(C)c1ccc(Nc2c3ccccc3nc3occc23)cc1,1
CCCCNc1ncnc2c1cnn2-c1ccccc1,1
CSc1nc2c(=S)n(C)c(=O)n(C)c2[nH]1,0
CC1CCc2c(ccc3ccccc23)C1=O,0
CCOC(=O)C=Cc1ccc([N+](=O)[O-])cc1,0
CCC1CN1P(=O)(N(CC)CC)N1CC1CC,0
Cc1cc(C(=O)O)c(C)cc1N,0
NC(=O)N1c2ccccc2C=Cc2ccccc21,0
CN(C)C(c1ccccc1)c1ccccc1.Cl,0
COc1ccc2c(c1)O/C(=C/c1ccc(OCC(=O)c3ccc([N+](=O)[O-])cc3)cc1)C2=O,0
COc1ccc2c(c1)c(=O)c1c(NCCCN(C)C)ccc3ncn2c31.Cl,1
Nc1nc(N)c2c(ccc3[nH]ccc32)n1,1
O=C(CCN1CC1)OCC1CC2C=CC1C2,0
CC(=O)NNC(=O)c1ccc(C(=O)O)cc1,0
CC(C)(CO)C(O)C(=O)NCCCO,0
O=c1n(-c2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)n1-c1ccc(Cl)c(Cl)c1,1
CC(=O)Nc1ccc(S(=O)(=O)NN=C(C)c2ccc(C)cc2C)cc1,0
COc1ccc(P2(=S)OCCOP(=S)(c3ccc(OC)cc3)S2)cc1,1
CC1(C)Nc2cccc3cccc(c23)N1,0
O=C(NNCc1ccccc1)c1ccccn1,0
C=C1C(=O)O[C@@H]2C[C@@H](C)C3=CCC(=O)[C@@]3(C)[C@@H](OC(=O)CCCC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)C4=CCC(=O)[C@]43C)[C@H]12,1
CCN1CCOCC1,0
CC(C)(C)N1CC(C(=O)c2ccccc2)[C@H]1c1ccccc1,0
CC1=CC(=NNC(=O)c2ccncc2)CC(C)(C)C1,0
COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(NC(=O)C(C)Nc3c([N+](=O)[O-])cc(C(=O)NCCN(C)C)cc3[N+](=O)[O-])c3ccccc43)[nH]c2c(OC)c1OC.Cl,1
Cc1cc(=O)n2cn[nH]c2n1,0
CCC1(Br)C(=O)NC(=O)NC1=O,0
O=C(OC(=C(c1ccccc1)c1ccccc1)N1CCCC1=S)C(c1ccccc1)c1ccccc1,1
O=C1C=CC2(C=C1)O[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)O2,1
CCCCNC(=O)OCC(C)(CCC)COC(N)=O,0
O=C(c1ccccc1)c1ccc2nc3n(c2c1)[C@H](c1c(F)cccc1F)SC3,1
COc1ccc(C(=O)C=NO)cc1,0
CC(=O)Oc1ccccc1-c1ccccc1,0
CC(=O)O[C@H]1[C@@H]2OC(=O)C(CSc3ccccc3)[C@@H]2C[C@H]2O[C@]2(C)CC/C=C(\C)CCC[C@@H]1C,1
C=CCc1c(Cl)nc(Cl)nc1Cl,1
O=C(CNc1ncco1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNc3ncco3)cc2)cc1,1
COc1cc([C@@H]2c3cc4c(cc3[C@@H](c3c(O)cc(O)c5c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C5)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC,1
O=C(c1ccccc1)c1ccc2ccccc2c1,0
Cc1cnc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1,1
CC(SC(C)C(=O)NN=Cc1c[nH]c2ccccc12)C(=O)NN=Cc1c[nH]c2ccccc12,0
Cn1cncc1C[C@@H]1COC(=O)C1[C@@H](O)c1ccccc1,0
CSc1ccc(NC(=O)CCl)cc1,1
Cc1cc(O)c(C(C)C)cc1Cl,0
Cc1ccc(/C=C2/SC(=Nc3nc(-c4csc(N=C5NC(=O)/C(=C\c6ccc(C)cc6)S5)n4)cs3)NC2=O)cc1,1
CCCCCCCCCCCCCC1=NC(C)(C)CN1C(C)C,1
CC(=O)NC1=C(OS(=O)(=O)c2ccc(C)cc2)CN(C)C1=O,1
COc1ccccc1[C@H]1SCC(=O)N1NC(=O)c1ccc(C)nc1,0
CCCNC=C(O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl,1
COc1ccc2c3c([nH]c2c1[N+](=O)[O-])[C@H](C)N(Cc1ccccc1)CC3,1
CCCCCN(CCCCC)CC(C)(C)[C@H](O)c1ccc(OC)c2ccccc12,1
CCOC(=O)CCC(NC(=O)c1ccc(N[C@@H]2c3cc4c(cc3[C@H](c3cc(OC)c(O)c(OC)c3)C3C(=O)OC[C@@H]32)OCO4)cc1)C(=O)OCC,1
C1CCc2nnnn2CC1,0
C1=C(N2CCCC2)CCCC1,0
CCCC(=O)OC1CC(n2cc(F)c(=O)[nH]c2=O)OC1COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl,1
Nc1ncnc2c(C3OC(CO)C(O)C3O)scc12,1
COc1ccc(-n2c([C@@H](O)c3ccccc3)n[nH]c2=S)cc1,0
COC(=O)c1c(C(=O)OC)c(C(c2ccccc2)c2ccccc2)n(-c2ccccc2)c1Cl,1
FC(F)(F)c1nc(-c2ccccc2Cl)[nH]c1C(F)(F)F,1
COc1ccccc1NC(=O)NCN1CCOCC1,0
Nc1ncnc2c1ncn2-c1ccccc1Cl,0
C[C@]1(Cc2ccccc2)CC2=NC(=O)N[C@H](c3ccccc3)C2C(=O)O1,0
CCCOC(=O)c1ccc(C)cc1,0
CCOC(=O)/C(C#N)=C/c1cccc(C)c1,0
COc1ccc(C(C)=NNC(=S)N(C)C)c(O)c1,1
Cc1cc(NC(=O)NC(=O)c2ccccc2NC(=O)C(C)N)ccc1Oc1ncc(Br)cn1.Cl,1
CCC/C(Cl)=N/OC(=O)Nc1cccc(F)c1,1
CCCCCCOCCOCCCNC(=O)c1cccnc1,0
Nc1nc(N)nc(Cl)n1,0
CCC(O)CC(CC)CO,0
CCOc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0
CN(C)C(=O)OCCOc1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-],0
COC(=O)C(C(=O)OC)[C@H](CC(=O)c1ccc(Br)cc1)c1ccccc1,0
Cc1cccc(N)c1,0
Cc1cccc(C)c1OCC(C)N.[Cl-].[H+],0
COc1cc2cc(O)[nH]c2cc1OC,0
COc1ccc(/C(Cl)=C(\C=O)c2ccc(Cl)c(Cl)c2)cc1OC,1
O=[N+]([O-])c1ccc(O)c(CN(CCO)CCO)c1,0
O=C1C=CC(=C(c2ccc(O)c(S(=O)(=O)O)c2)c2ccccc2C(=O)O)C=C1S(=O)(=O)O.[Na+],0
CCC1(NS(=O)(=O)c2ccc(N)cc2)C(=O)N(C)C(=O)N(C)C1=O,0
CCSc1nc(=O)c2nccnc2[nH]1,0
CC(C)C1CCC(OC(=O)CCl)CC1,0
CCCC(=O)Oc1ccc(CC)cc1,0
CC(=O)O[C@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(c4ccoc4)C(=O)CO[C@@H]3[C@]12C,1
N#CC1=C[C@@H]2CN(Cc3ccccc3)[C@H]1c1c2c(O)n(-c2ccccc2)c1O,0
CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1.Cl,1
CC1=CC(=NNC(N)=O)CC(C)(C)C1,0
CC(=O)c1cc(C)ccc1C,0
CCCCCCCCN(CCO)CCCCCCCC,0
CC[C@]1(c2ccccc2)SC(=N)NC1=O,0
CCN(CC)C(=S)S[Bi](SC(=S)N(CC)CC)SC(=S)N(CC)CC,1
N#CCNc1ccccc1,0
O=C(Nc1cccc(C(F)(F)F)c1)Oc1ccc(Cl)c2cccnc12,1
COc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1,0
O=C(O)Cc1cc(=O)[nH]n(-c2ccccc2)c1=O,0
O=C(Nc1ccccc1)Nc1ccc(Cl)c(Cl)c1,1
COc1ccc(NP2(=O)NCCCN2)cc1,0
BrC(Br)=C1C(=C(Br)Br)C(Br)C1Br,1
O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1,1
O=c1[nH][nH]c(=O)c2ccccc12,0
O=C1C(Cl)=C(N2CCOCC2)C(=O)c2c(O)ccc(O)c21,1
O=C(NNC(=S)NC1CCCCC1)c1csc(NC(=S)NC2CCCCC2)n1,1
NC(=S)N=Nc1ccc(O)cc1,0
CC(C)(CO)N(CC(=O)O)CC(=O)O,0
O=C1Cc2c(-c3ccccc3)cc(-c3ccc4ccccc4c3)nc2-c2ccccc2N1,1
c1cc(-c2ccc(Oc3ccc(-c4ccncc4)cc3)cc2)ccn1,1
CN(C)c1ccc(C=NCCN=Cc2ccc(N(C)C)cc2)cc1,0
Cc1nn2c(N)cc(=O)nc2nc1/C=C/c1ccc(N(C)C)cc1,1
O=C(N/N=C/c1ccc(Cl)cc1)Nc1cccc2ccccc12,1
CC(=O)N(C)c1ccc(C)cc1,0
CCCCCC[C@@H](C)c1ccc2c(c1)C(=O)c1nc3ccncc3c(=O)n1-2,1
CN1CCN(CCN2N=C3c4ccsc4CCC[C@H]3CC2=O)CC1,0
COc1cc([C@H]2c3cc4c(cc3O[C@H](Nc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1OC,1
O=c1ccn(CCC(CO)CO)c(=O)[nH]1,0
O=[N+]([O-])c1cccc(-c2nc(-c3ccc(Cl)cc3Cl)c[nH]2)c1,1
COc1cc2[nH]c(C(=O)c3ccc(Cl)cc3)cc2c(OC)c1OC,0
S=c1[nH]c(Cl)cc2nc(Cl)cn12,1
CCCCN1c2nc3ccccc3cc2Sc2cc3ccccc3nc21,0
COc1cc(OC)c(-c2oc3ccccc3c(=O)c2O)c(OC)c1,1
COc1ccc(C2=CCCC2)c(OC)c1,0
CC(=NNc1nc2ccccc2s1)c1cccnn1,1
[O-][S+](Cl)C(Cl)=C(Cl)Cl,0
C[C@H]1O[C@@H](O[C@@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)OC[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O,1
O=C(O)CNC(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1,0
Cc1ccc(Nc2cc(Cl)nc(N)n2)c([N+](=O)[O-])c1,0
C=CCNc1ncnc2c1cnn2C,0
OCC(O)c1ccccc1,0
Clc1ccc(C2CCCCC2)cc1,0
Cc1cccc(OC[C@@H](O)CN2CCN(c3ccc(Cl)cc3)CC2)c1,0
CN(C)CCO[C@]1(Cc2ccc(Cl)cc2Cl)CC[C@@H](C(C)(C)C)CC1.O=C(O)/C=C/C(=O)O,1
COc1ccc(CCNC(=S)NN)cc1OC,0
O=C1CC(=Nc2cccnc2)c2ccccc2C1=O,1
Cc1ccc(NC(=O)C#N)cc1,0
CCOC(=O)c1sc2nc(-c3ccccc3)nn2c1CBr,1
CC(C)(Cc1ccc(Cl)cc1)NC(N)=O,0
CN(C)CC(C(=O)Cc1ccccc1)c1ccccc1,1
CCCOP(=S)(Cl)OCCC,0
CN(C)C(=S)N=Nc1c(O)[nH]c2ccccc12,1
CCOC(=O)Oc1ccc2c(c1)c(=O)c1c(NCCN(CC)CC)ccc3nnn2c31,1
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCN1CCN(CCCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)CC1,1
CCCCCCCCO,0
CN1CCN(c2ccc3[nH]c(-c4ccc5nc(-c6ccc(N(C)CCCl)cc6)[nH]c5c4)nc3c2)CC1.Cl,1
Nc1ccc2ccccc2c1C(=O)c1ccccc1,0
O=C(O)c1ccc(N2CCCCC2)cc1O,0
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C(C)n2c(O)c3c(c2O)CCCC3)c1C,0
CC1(C)N=C(N)N=C(N)N1c1cccc(Br)c1,1
O=C(O)C1C[C@H]2[C@@H]3CC(C(=O)O)[C@@H](C3)[C@H]2C1,0
Cl.O=C(CCN1CCCC1)c1ccccc1,0
COC(=O)c1cccc2c1N(C)c1c(cccc1C(=O)OC)CC2,0
O=C1N[C@@H]2[C@@H](NC(=O)N2Cl)N1Cl,0
N#CC(C#N)=Cc1cccc([N+](=O)[O-])c1,0
CCN(CC)c1ccc(/C=C/C(=O)c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)cc1,1
Cc1cc2c(=O)[nH]c(N)nc2[nH]1,0
NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)O,1
O=CN1CCCCC1,0
C(=C1c2ccccc2-c2ccccc21)c1ccncc1,1
COc1ccc(/C=C2\CS(=O)(=O)C/C(=C\c3ccc(OC)cc3)C2=O)cc1,1
Clc1ccc(Cc2nc3ccccc3nc2-c2cccc(Cl)c2)cc1,1
COc1ccc2nc(C)cc(NCCCCCCCCCNc3cc(C)nc4ccc(OC)cc34)c2c1.Cl,1
O=C(CC(C(=O)O)C(c1ccccc1)[N+](=O)[O-])c1ccccc1,0
CC(c1ccccc1)n1c(O)csc1=S,1
O=C(Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1,0
Cc1ccc2c(=O)cc(-c3cccs3)[nH]c2n1,1
Oc1c([C@@H](c2ccccc2)N2CCOCC2)ccc2ccccc12,0
C=c1nc2sc(C)cn2c1=Cc1c(O)n(C)c2ccccc12,1
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(N[C@@H]5CC[C@@H](O)O[C@H]5C)c4c3C2=O)N=C(O)C(C)=CC(=O)C2=C(C2)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C,1
CCOc1nc(-c2ccccc2)cc2c(O)c(C(=O)NN)[nH]c(=O)c12,0
CN1[C@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12.O.O.O.[Br-].[H+],0
O=C(/C=C/c1cccc(O)c1)c1cccc(-n2cc(-c3ccc(Cl)cc3)[nH]c2=O)c1,1
Cc1ccc(S(=O)(=O)NN=C2C(=NNS(=O)(=O)c3ccc(C)cc3)C3c4ccccc4C2c2ccccc23)cc1,0
Cc1c2cc[nH]cc2c(C)c2c1nc1ccc(OCCN(C)C)cc12.Cl,1
CN(C)CC1CCC/C(=C/c2ccc(OC(=O)/C=C/c3ccc(Cl)cc3)cc2)C1=O.Cl,1
O=C1CCCCC1CCc1ccncc1,0
Clc1ncccn1,0
CC(=Cc1ccc([N+](=O)[O-])cc1)C(=O)O,0
CCC(/C=C/[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)CC=CC(C)=CC(C)C(=O)C(C)[C@H](O)[C@H](C)C/C(C)=C/C(=O)O,1
Clc1nc(Cl)nc(-c2ccccc2)n1,0
Cn1c(O)c(Cc2c[nH]c3c(Cl)cccc23)[nH]c1=O,0
CC(=O)Oc1c(Br)cc(Br)cc1-c1ccccc1,0
Cc1cc(NS(=O)(=O)c2ccccc2)ccc1O,0
Nc1ccc(Sc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,0
NC(=O)c1cc2c3ccccc3ccn2c1-c1ccccc1,1
COc1cc(C2c3[nH]c4ccccc4c3C(Nc3ccc(C#N)cc3)C3COC(=O)N23)cc(OC)c1O,1
CN(C)CCOc1ccc2c(c1)C/C(=C/c1ncc([N+](=O)[O-])n1C)C2=O.O=S(=O)(O)O,1
CC(C)CNC(=O)c1ccccc1C(=O)NC1(C(=O)NCC(C)C)CCCC1,0
COc1cccc(C(c2cccc(OC)c2)c2ccccc2C(=O)O)c1,0
Nc1ccc(-c2nc3ccccc3[nH]2)c2ccccc12,1
COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1,0
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC1OC(CO)C(O)C(O)C1O)CC2,1
O=C(Oc1ccccc1)c1ccccc1,0
CC(=O)CSc1nc2ccccc2s1,0
C=C1c2nc3ccccc3n2C=C(c2ccc(Cl)cc2)N1c1ccc(OC)cc1,1
Cc1cc(C)c(S(=O)(=O)Nc2ccccc2)c(C)c1,0
N=C1NC(=O)/C(=C/c2ccccc2)S1,0
CNc1nc(SCc2ccc(F)cc2)ncc1C,0
CCOC(=O)C#Cc1ccccc1,1
CCCCCCCCCC[S@@+]([O-])C[C@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O,1
COc1cc(C2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc(OC)c1O,1
CN(C)c1ccc(/C=C/c2cc(-c3ccccc3)[n+](C)n2-c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F,1
C[Sn+](C)C.O=[N+]([O-])[O-],1
Nc1ncn(C(=S)Nc2ccccc2)n1,0
O=S(=O)(N=C1C=CC(=NS(=O)(=O)c2ccccc2)C=C1)c1ccccc1,0
CCCC[Sn+2]CCCC.[O-]CC([O-])COc1c(Cl)cc(Cl)cc1Cl,1
O=C(c1cccs1)c1c(C(F)(F)F)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-],1
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1.Cl,1
OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0
C[C@@]12CC[C@@H](O1)c1c(O)oc(O)c12,0
[O-][S+](Cc1ccccc1)C(=CNC(=S)Nc1cc(Cl)ccc1Cl)c1ccccc1,0
COc1cccc(C=Nc2cc(C(C)C)c(O)cc2C)c1O,0
COc1ccc2c(c1)O/C(=C/c1ccc(OCC(=O)c3ccccc3)cc1)C2=O,0
Cc1ccc(-c2c3c(nc4[nH]c(C)nc(=O)c24)C(C)CCC3)cc1,0
COc1ccc(N=CCC=Nc2ccc(OC)cc2)cc1,1
CC(C)CN1CCC(=O)NC1=S,0
O[C@@H]1CCCCN1Cc1cc2cc3c(cc2c2cc(OCc4ccccc4)ccc12)OCO3,1
CCOCCOC(=O)c1ccccc1C(=O)c1ccccc1,0
CCOC(=O)C1(NC(=O)C2(N3C(=O)c4ccccc4C3=O)CCCC2)CCCC1,0
c1cc(CN[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2c2c[nH]c3ccccc23)cc(CN[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2c2c[nH]c3ccccc23)c1,1
N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc3c(ccc5ccccc53)cc2-4)C1,1
CC(=O)Nc1ccccc1-c1ccccc1[N+](=O)[O-],0
CCCC[Sn+2]CCCC.[O-]CC([O-])Cc1ccccc1,1
CCN(CC)CCn1c(=O)c2ccccc2n2c3c(=O)n(C)c(=O)n(C)c3nc12,1
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,0
O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)c1cc(F)c(Cl)cc1Cl,0
CCOC(=O)C(=Cc1cccc(Cl)c1)C(C)=O,0
COc1ccc(-n2c(O)c3c(c2O)[C@@H]2C[C@H](c4ccccc4)CC[C@H]2c2c-3[nH]c3ccc(OCc4ccccc4)cc23)cc1,1
O=C(NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)C(F)(F)F,1
CC(C)(Br)C(=O)C(Br)Br,1
CN(CCNCc1cn(C)c2c1ccc1ccccc12)CCNCc1cn(C)c2c1ccc1ccccc12.Cl,1
COc1ccc2nc(C(=O)c3ccccc3)c(C)cc2c1,1
CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CCC(=O)O)ccc1N,0
COc1ccc([C@@H]2OC(=O)c3ccc4ccccc4c32)c(C)c1,1
NNC(=O)CNC(=O)Cc1ccccc1,0
COc1cc(NC(=O)SC2=NCCS2)cc(OC)c1,0
CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(CC(C(=O)NCc1ccccc1)C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCc1ccccc1,1
NC(=O)CC(N)C(=O)O,0
CCOC(=O)CCC(NC(=O)c1ccc(Sc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1)C(=O)OCC,1
Cc1cc(NC(=O)c2ccccc2)nc(C)n1,0
CCN(CC)c1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1,0
O=c1c2ccccc2c(/C=N/CCNCCO)c2oc3ccccc3n12,1
O=C(NN=Cc1ccc(N(CCCl)CCCl)cc1)c1ccc(C(=O)NN=Cc2ccc(N(CCCl)CCCl)cc2)cc1,1
CC(C)(C)CC(C)(C)n1nnnc1N,0
O=C(O)C1[C@@H]2c3ccccc3C(=O)[C@@]1(C(=O)O)c1ccccc12,0
Cc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1,0
Cc1ccc(S(=O)(=O)F)cc1,0
O=Cc1ccc(S(=O)(=O)F)cc1,0
O=c1cc(-c2ccccc2Cl)[nH]c2cc3c(cc12)OCO3,1
CN(C)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1,0
N#C[C@]1(CCC[C@@H]2C[C@@H]3C=C[C@H]2C3)C[C@H]2C=C[C@@H]1C2,0
CC1CCCCc2nc3c(c(=O)n21)CCCC3,0
CC(=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1,0
C#CC(C)OCC1CO1,0
COc1ccc([C@H]2SCc3nc4ccccc4n32)cc1,1
COC(=O)C1=C(C)N=C(C)C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],1
O=C1N=c2cc(Cl)ccc2=C1Cc1ccc(N2CCOCC2)s1,0
CCOC(=O)C1(C(=O)OCC)COC(=O)[C@]2(CC)O[C@H]12,0
Cc1ccc(NC(C(=O)c2ccccc2)c2ccccc2)cc1,1
COc1ccc(N(C)c2c3ccccc3nc3[nH]c4ccccc4c23)cc1,1
Clc1nc(Cl)c2ncn(C/C=C\Cn3cnc4c(Cl)nc(Cl)nc43)c2n1,1
c1ccc2c(c1)Nc1cccc3c1c-2nc1cc2ccccc2cc13,1
CN(C)c1ccc(N=C2C=CC(=O)c3ccccc32)cc1,1
Br.CCN(CC)CC(C)C(=O)/C=C/c1ccc(C)cc1,1
CC(=O)C(C(C)=O)C(c1ccccc1)C(C(C)=O)C(C)=O,0
COc1cccc(C2c3cc4c(cc3OC(NNS(=O)(=O)c3ccc(C)cc3)C2C)OCO4)c1OC,1
COc1cccc2c1C(=O)c1ccc3cc(CCl)cc(O)c3c1C2=O,1
CS(=O)(=O)c1nc(Cl)c(Cl)c(C#N)c1Cl,1
CCN(CC)C[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1,0
CCCCCCCCCCCCCCCCn1ccccc1.Cl.O,1
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(C)=O)C[C@@H]1O[C@H]1C[C@H](N(C)C)[C@H](O)[C@@H](C)O1)C3=O.Cl,1
COC(=O)c1sc2[nH]c(CN3CCCc4ccccc43)nc(=O)c2c1C,0
CCCCCCCCN(CCCCCCCC)C(C)C(O)c1ccc2cc(Br)c3ccccc3c2c1,0
O=c1[nH]c(=NO)ccn1[C@@H]1CCCO1,0
CCCNC(=O)c1ccc(Cl)cc1Cl,0
CCCCN(CCCC)C(=O)CC,0
CCOC(=O)Cc1ccc(N)cc1,0
COC(=O)C1c2cc3c(c(O)c2[C@H](O)C[C@@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@]2(C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,1
Cc1ccc(C(=O)COc2cccc(/C=C3\Oc4ccc(Cl)cc4C3=O)c2)cc1,0
CCCNc1[nH]c(C)nc(=O)c1S,0
CCOC(=O)c1cc2c(=O)oc3ccccc3c2oc1=O,0
CCC1([N+](=O)[O-])COC(c2ccc(C)cc2)OC1,0
C[C@H]1Nc2c(ccc3ncccc23)C(=O)N1Nc1ccccc1,0
C[n+]1c(-c2ccccc2)cc2/c(=C\c3ccccc3)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F,1
CCC(=O)c1ccc([N+](=O)[O-])o1,0
Oc1c(N2CCOCC2)cc(-c2cc(N3CCOCC3)c(O)c3ccccc23)c2ccccc12,1
Nc1ccc2c(c1)C(=O)c1cc(C(=O)O)ccc1-2,0
COc1ccc(Cc2cc(-c3ccccc3C)n[nH]c2=O)cc1,0
CCCCCc1nc2c(c3c1CCCC3)CCCC2,1
COc1ccc(CCCC(=O)O)cc1OC,0
CCN(CC)CCOC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1,0
Cc1cc(N=C2C=C(Br)C(=O)C(Br)=C2)ccc1O.[Na+],0
CS(=O)(=O)Nc1ccccc1,0
CCN(CCCl)CCCNc1c2ccccc2nc2ccc(OC)cc12.Cl,1
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NCc1ccc([N+](=O)[O-])cc1)CC2,1
Cc1ccc(CC2(OCCN(C)C)CCC(C(C)(C)C)CC2)cc1.O=C(O)C=CC(=O)O,1
COc1cccc(N=CNc2cccc(OC)c2)c1,0
CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(NC(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccccc43)cc2c1.Cl,1
CC(C#N)N(C(C)C#N)N(C)C,0
CC(OC(=O)Nc1cccc(Cl)c1)C(=O)O,0
COc1cc2c3c(cccc3c1)C(=O)N(CCN1CCCC1)C2=O,1
CC(=O)Nc1ccc(S(=O)(=O)NC2(c3ccccc3)C(=O)N(C)C(=O)N(C)C2=O)cc1,0
O=C(C=Cc1ccccn1)c1ccccc1,1
C(=NNc1nn[nH]n1)c1ccccc1,0
O=[N+]([O-])CC1(O)CCCCC1,0
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)[C@@]6(O)Oc7cc8c(c(C)c7O[C@@]56C)[C@@H]5Oc6cc7c(c(C)c6O[C@@H]5[C@H]5[C@@]8(C)CC[C@@]6(C)[C@H]8C[C@](C)(C(=O)OC)CC[C@]8(C)CC[C@]56C)CC[C@H]5[C@@]7(C)CC[C@@]6(C)[C@@H]7[C@](C)(CCC[C@@]7(C)C(=O)OC)CC[C@]56C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1,1
COC(=O)c1c(C)c(C)cc(C)c1C,0
CCNC1CCCCC1,0
Cn1nc(C#N)c(=O)[nH]c1=O,0
CC(O)CN=Cc1ccccc1,0
COc1ccccc1N[P@]1(=O)OC[C@](C)([N+](=O)[O-])CO1,0
Cc1ccc(N(CSc2ccc(Cl)cc2)CSc2ccc(Cl)cc2)cc1,1
CCCCOC(=O)CSC#N,0
CCOC(=O)c1ccc(NC(=O)C2(N3C(=O)c4ccccc4C3=O)CCCC2)cc1,0
CC(CN1CC2CCC(C1)O2)OC(=O)c1ccccc1,0
COc1ccc(-c2nc3sccn3c2/C=C/C(=O)c2cccs2)cc1,0
CN(CCO)c1cnn(CCO)c(=O)c1Cl,0
OC(c1cccs1)c1cccs1,0
CCOC(=O)c1nc(SC)n(C)c1C(=O)OCC,0
CC(C)N1C(=O)NC2C1NC(=O)N2C(C)C.CC(C)N1C(=O)NC2NC(=O)N(C(C)C)C21,0
ON=C(Cl)C(Cl)=NO,0
Cc1ccc(N2CCN(C[C@H](O)COc3ccccc3C)CC2)cc1,0
CC(=NNc1nc2ccccc2n1C)c1ccc2ccccc2n1,1
O=C(c1ccccc1)N1OCC[C@@H]1Nc1ccc(Br)cc1,1
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1c[nH]c2ccccc12,1
O=c1[nH]c(CN2CCN(c3ccccc3F)CC2)nc2sc3c(c12)CCC3,0
COc1cccc(C=C(C#N)C#N)c1,0
CCO[C@@H]1Oc2ccc(C)cc2C(=O)C1C=Nc1ccc(S(N)(=O)=O)cc1,1
CCCCCCCCCCCCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](CO[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@H]2OC(C)(C)O[C@@H]12)NC(=O)NS(=O)(=O)c1ccccc1,1
COc1ccc(Nc2cc(Cl)ccc2C(=O)O)cn1,0
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1C(F)(F)F,1
O=C(CCCCC(=O)OCC1CCCO1)OCC1CCCO1,0
O=C(O)c1cc(=O)n(-c2cccc([N+](=O)[O-])c2)[nH]1,0
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)O.[Na+],1
CC(=Nc1cccc(Cl)c1)c1c(O)cc(C)oc1=O,0
O=C(COc1ccc(Cl)cc1)N1N=C(c2ccccc2)C[C@@]1(O)c1cc(F)c(Cl)cc1Cl,0
C[S+](C)[O-],0
Cc1cn(C2CCCCC2)c(=O)[nH]c1=O,0
C/C(=N/Nc1ccccc1[N+](=O)[O-])[C@@H](C)C#N,0
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12,1
O=C1CNC(c2cccc([N+](=O)[O-])c2)N1O,0
CCC(C)c1ccc(O)c(C(C)CC)c1,0
O=C(O)CC1Sc2ccccc2NC1=O,0
CC1=CC(=O)[C@]2(C)C(C)=C(C)[C@]12C,0
COc1ccc(C(C)c2cc3c(cc2OCC(=O)O)OCO3)cc1,0
Nc1cc([N+](=O)[O-])ccc1O,0
Cc1cc(C)c2c(c1)CC(C)(C)CC2=O,0
COc1ccc2cc(CNCCCCCCNCc3ccc4cc(OC)ccc4c3)ccc2c1.Cl,1
COC(=O)CCN1CCN(c2ccccc2C)CC1,0
C[C@H](NC(=O)C(Cc1ccccc1)=NO)c1ccccc1,0
N#CC1C(=O)O[C@H]2CCCC[C@H]12,0
Nc1c(C(=O)c2ccc(Cl)cc2)[nH]c(NCc2ccccc2)c1C(=S)Nc1ccccc1,1
CCCC[Sn+2]CCCC.Cc1ccc([O-])c(C[O-])n1,1
O=c1[nH]cnc2[nH]ncc12.[Na+],0
CCCCCCCCCCCCSC1=C(Cl)C(=O)C(OC)=C(OC)C1=O,1
Cc1cc(=O)n([C@H](C)c2ccccc2)n1[C@H](C)c1ccccc1,0
CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1cccc(O)c1,1
CCC(=O)Nc1ccccc1C#C/C=C\C#Cc1ccccc1SC,1
Cc1cc(C(=O)c2ccc(Cl)cc2)ccc1O,0
Cc1ccc(Cl)cc1NC(=O)OC(C)C,0
CCOC(=O)c1cc(Cl)c(O)c(Cl)c1,0
CSc1nc(C)cc(Cl)n1,0
Cc1ccc2[nH]c(=NC(=N)N)[nH]c2c1,0
Nc1nc(N)c2c(n1)N[C@]1(CC(=O)c3ccccc31)C1C(=O)c3ccccc3C1=N2,0
S=C(Cc1ccccc1)N1CCOCC1,0
C=C(C(=O)OC)c1cc2ccccc2n1S(=O)(=O)c1ccccc1,1
O=C(Nc1ccccc1)N1CCN(c2ccccc2)CC1,0
O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(C(F)(F)F)nc1Nc1cccc(C(F)(F)F)c1,1
O=C(O)c1ccc(P(=O)(O)O)c([N+](=O)[O-])c1,0
O=C1CCC2c3[nH]c4ccccc4c3CCN12,0
CCN(CC)CCOc1ccc2c(C)c(C(=O)OC)oc2c1C(=O)/C=C/c1ccc(OC)cc1.Cl,1
CC(C)N=C(NC(C)C)N1CC1,0
COc1ccc(C[n+]2cc([O-])on2)cc1,0
CC(=O)N1N=C(c2ccc(Nc3nc(Nc4ccc(Cl)cc4)nc(Nc4ccc(Cl)cc4)n3)cc2)C[C@H]1c1ccc([N+](=O)[O-])cc1,1
Cc1ccc(C(=O)NC2C(=O)NC(Cc3ccc(O)cc3)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c2c1Oc1c(C)c(O)c(N)c(=C(O)N=C3C(=O)NC(Cc4ccc(O)cc4)C(=O)N4CCCC4C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC3C)c1=N2,1
O=C(CNc1cccc(Cl)c1)Nn1c(-c2ccccc2)nc2ccccc2c1=O,1
c1ccc(Sc2ccncc2)cc1,0
CC(=O)O[C@H]1CC/C(C)=C/CC[C@@]2(C)[C@H](CC[C@@H]2[C@@H](C)/C=C/C(C)C)c2ccc(cc2C(=O)O)C1,1
Cc1oc2c(C(=O)NN=Cc3ccc(O)cc3O)c[nH]c2c1C,1
C=c1c(C(=O)OCC)c2c(O)c(O)c3nc(=Cc4ccccc4)[nH]c3c2n1Cc1ccc(Cl)cc1Cl,1
COC(=O)C1CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1,0
Cc1ccc(S(=O)(=O)OCCC#N)cc1,0
N#CC(C#N)=C1CCCc2sccc21,0
CC(C)N1CCSC1=S,0
CCS(=O)(=O)O.N#Cc1cccc(N)c1,0
CC(C)CC(NC(=O)CCl)C(=O)O,0
O=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)c2c(O)cccc21,1
CC[C@H](C)[C@H]1NC(=O)C(NC(=O)C(CC(C)C)N(C)C[C@H]2CCCN2C(=O)C(C)=O)[C@@H](C)OC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C)C(=O)C(C(C)C)OC(=O)C[C@@H]1O,1
COc1cc(CNc2c3ccccc3nc3ccccc23)cc(OC)c1OC,1
CCCCC#CC1=C(Br)C(=O)OC1,1
CC1(C)CC2C(=O)c3ccccc3NC2c2ccccc21,1
Cc1c(N=Nc2c(O)[nH]n(-c3nc(-c4ccco4)c(C#N)c(=O)n3C)c2=O)c(=O)n(-c2ccccc2)n1C,0
COC(=O)C1=C(C)C(=O)CC1,0
CCC[C@@H](C)NCCOC(=O)c1ccccc1.Cl,0
CC(C)C(=O)c1c(C(F)(F)F)[n+]([O-])c2ccccc2[n+]1[O-],1
C/C(=N\NC(=O)c1ccncc1)c1cccc(Cl)c1,0
Oc1cn(-c2ccc(Cl)cc2)nc1-c1n[nH]c(=S)n1C1CCCCC1,1
Cc1noc2nnn(-c3ccc(Cl)cc3)c(=O)c12,1
CCCCCOC(=O)N1CCCC[C@H]1CCCC,0
CCCCNCCOC(=O)c1ccc([N+](=O)[O-])cc1,0
CCCc1[nH]c(SCCCCCCCCSc2nc(-c3ccc(F)cc3)c(CCC)[nH]2)nc1-c1ccc(F)cc1.CS(=O)(=O)O,1
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N)CC2.O=C(O)C(O)C(O)C(=O)O,1
CC(=O)O[C@@H]1CO[C@H](OC(C)=O)CO1,0
CCC(=O)OC1CCC2C3CCC(=O)OC3C(C)(CCC(=O)O)CC12C,1
CC(=O)[O-].CC(=O)[O-].CCCC[Sn+2]CCCC,1
O=C(c1cccs1)C1NO[N+]([O-])=C1c1cccs1,1
COc1cc(OC)c(C=Cc2ccnc3ccccc23)c(OC)c1,1
O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1,0
C=C[C@H]1CN2CCc3c([nH]c4cc(O)ccc34)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C.Cl,1
N#Cc1cn(-c2c3ccccc3nc3ccccc23)c(=O)[nH]c1=O,1
CCN1c2ccccc2-c2c3c1cc(C)cc3c1ccccc1[n+]2CC.[I-],1
C[C@@H]1CC[C@@H](C)N(C)C1,0
CC(=NNc1nc2ccccc2s1)c1ncccn1,1
O=C(O)CNC(=O)Nc1ccccc1Cl,0
CCN(CC)CCn1cc(O)c(-c2nc(-c3ccc(Cl)cc3)cs2)c1N,1
CCCc1ccc(N)cc1,0
CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1,0
COc1ccc2[nH]c(-c3ccccc3)cc2c1,0
NCCCN(CCCN)CCc1cn(C(=O)c2ccccc2)cn1,1
COc1ccc2c(c1)C(=O)c1c-2c(NCCCN(C)C)nc2ccccc12,1
Cc1ccc(C)n1NC(=O)CN(C(C)C)C(C)C,0
ClCC(Cl)C1CCC(Cl)C(Cl)C1,0
CC(=O)Nc1cccc2cc(O)ccc12,0
CC(=O)OCC1OC(N2C(=S)C(C#N)C(c3cccs3)C=C2c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,1
CCCN1C(=C(C#N)C#N)Sc2c1[nH]c(C)nc2=O,0
C/C=C/Cc1ccccc1O,0
Br.COC(=O)C1=CCCN(C)C1,0
COc1ccc(CCc2ccc3ccccc3n2)cc1,0
O=C(/C=C/c1ccc(Br)cc1)c1ccc(NCc2nc3ccccc3[nH]2)cc1,1
O=c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1
CCCCCCCCCCCCCCCCC=CC(CC(=O)O)C(=O)O,0
O=[N+]([O-])c1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1,1
CN(C)C(=O)c1cccc(NC(=O)Oc2ccccc2)c1,0
O=C(O)c1ccc([N+](=O)[O-])nc1,0
COc1ccc(N=C2CC(=S)NC(C)(C)C2)cc1,0
O=C(Nc1ccc(Br)cc1)c1ccc(Cl)c(Cl)c1,1
CN1Cc2c(N)cccc2[C@H](c2ccccc2)C1.O=C(O)/C=C\C(=O)O,0
O=c1[nH]cnc(CN2CCCCC2)c1O,0
ClC(OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl,0
CC(=NNC(=S)N(C)C)c1cccnn1,1
CSc1ncccc1C(=O)OCC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12,0
O=[N+]([O-])c1ccc2[nH]c(O)c(N=NC(=S)Nc3ccccc3)c2c1,1
O=C(CCCCn1cnc2c(=S)[nH]cnc21)Nc1ccc(C(=O)O)c(O)c1,0
Nc1cc(Cl)cc2c1-c1ccc(Cl)cc1C2,0
C=CCN(C)C,0
CCOc1nc(-c2ccccc2)cc2c(O)c(C(=O)NCCCO)[nH]c(=O)c12,0
O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)Nc1ccc2c(c1)OCCO2,0
O=C(O)CCCc1cccc2c1CCCC2,0
CC(=NNC(=S)SCc1ccccc1)c1ccccn1,1
C=CCNC(=O)SCC,0
C=CC(C)(C)[N+](C)(C)C.[I-],0
CC[C@H](C)c1[nH]c(O)c(C(C)=O)c1O.[Na+],0
COc1ccc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(OC)cc2)cc1,1
CCOP(=S)(OCC)N1CC1,0
Cc1c(Cl)cc(C(C)(C)C)c(O)c1Cc1c(C)c(Cl)cc(C(C)(C)C)c1O,1
CN(C)CCn1c2ccccc2c2nc3cc4ccccc4cc3nc21.Cl,1
Cc1cc(NS(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(N)nc3=O)cc2)nc(C)n1,0
Cc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2NC2CCCCC2)cc1,0
CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2cccc([N+](=O)[O-])c2)cc1,0
CCCC[Sn+2]CCCC.C[C@H]([O-])C[O-],1
Cc1cc2nccnc2cc1C,0
COC(=O)C(=O)C1CCc2c(Cl)cc(OC)c(OC)c2C1=O,0
O=[N+]([O-])c1cccc([C@H]2OCC3(CO[C@H](c4cccc([N+](=O)[O-])c4)OC3)CO2)c1,0
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCCN(CC)CC)CC[C@]4(C)[C@H]3CC[C@@]21C,1
C[C@@H](NNC(=S)N1CCN(c2ccccn2)CC1)c1nccc2ccccc12,1
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0
O=C1C(=Nc2ccc3c[nH]nc3c2)C(Cl)C(=O)c2ccccc21,1
O=C1NC(=O)C2(CCN(c3ccccc3)CC2)C(=O)N1,0
CCCCN(CCCC)CC(N)=O,0
O=C(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1,0
OCCCCc1nccc2c1[nH]c1ccccc12,0
NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl,1
NCCN1CCNCC1,0
Cc1ccc(S(=O)(=O)NN=CC(Br)=C(Br)C(=O)O)cc1,1
CCOC(=O)C1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccccc1,0
O=C1CCn2c1c(O)c1ccccc1c2=O,0
O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2nc(Cl)c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[n+]2[O-])c([N+](=O)[O-])c1,1
CN1CCc2cc3c(c4c2[C@@H]1[C@@H](O)c1ccccc1-4)OCO3.Cl,1
CCNC(=O)N1CCN(C(=O)NCC)CC1,0
CCC(=O)OC1CCn2c1nc1c2C(=O)C(C)C(=NC(C)=O)C1=O,1
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)CCC4(C)C3CCC12C,0
CC(=NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc(C(C)=NNC(=S)Nc2ccc([N+](=O)[O-])cc2)n1,1
O=[N+]([O-])c1ccc(CBr)cc1,0
O=[As](O)(O)c1ccc(Cc2ccc([As](=O)(O)O)cc2)cc1,1
C=C1SC(=Nc2cccc(OC)c2)N(c2nc(Cl)nc(Cl)n2)C1(C)C,0
C=C(O)O[C@@H]1[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@]6(CC)O[C@H]76)c(OC)cc5N(C)[C@H]4[C@@]1(O)C(=O)OC)[C@@H]32.O=S(=O)(O)O,1
N#CC(C#N)=Cc1ccccc1Cl,0
CO.COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1,1
c1ccc(CN2COc3c(ccc4c3OCN(Cc3ccccc3)C4)C2)cc1,1
Clc1ccc(N2CCN(CCCN3CCN(c4cccc(Cl)c4)CC3)CC2)cc1,1
CO/N=C1\C[C@H](C)N2C(=O)C(C(C)C)NC(=O)C(NC(=O)c3c4nc5c(C(=O)NC6C(=O)NC(C(C)C)C(=O)N7C(C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@H]6C)[C@@H](O)C[C@@H]7C)ccc(C)c5oc-4c(C)c(=O)c3N)[C@H](CO)OC(=O)C(C)N(C)C(=O)CN(C)C(=O)C12,1
CCOC(=O)c1c2ccncc2n2c(=O)n(-c3cccc(C)c3)nnc12,0
NC(=O)Oc1ccc(Cc2ccccc2)cc1,0
Cc1ccc(NS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1,0
C#CCO[C@H]1CCCC[C@H]1O,0
CCC(C)C(N)C(=O)O,0
O=c1ccc(=NNc2ccccc2)c(=O)c1=NNc1ccccc1,0
CC(=O)[O-].CC(=O)[O-].[Fe+3].[OH-],0
CCOc1ccc2nc(C)cc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2c1,0
CCN(CC)CCC(C)O,0
CCC(C)C1NC(=O)C(NC(=O)c2c3[nH]c4c(C(=O)NC5C(=O)NC(C(C)CC)C(=O)N6CCCC6C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC5C)ccc(C)c4oc-3c(C)c(=O)c2=O)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O,1
CC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1,1
Cn1c(=O)c2c(ncn2Cc2ccc(O)c([N+](=O)[O-])c2)n(C)c1=O,0
CC(C)(C)C1CCC(C(=O)O)CC1,0
COc1ccc(Cn2c(Cl)c(C(=O)O)c3cc(OC)ccc32)cc1,0
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@@]21C,0
O=C1C(Sc2ccc3ccccc3c2)=C(Sc2ccc3ccccc3c2)C(=O)c2ccccc21,1
Cn1c(=O)c2[nH]c(CCCCCc3nc4ccccc4[nH]3)nc2n(C)c1=O,0
O=C1CCCCN1CCCCC#Cc1ccccc1C#Cc1ccccn1,0
O=C(Cc1ccc([N+](=O)[O-])cc1)Oc1ccccc1,0
Nc1nc(CC(=O)c2ccccc2)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,0
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)C[C@@]1(CO1)[C@H]1[C@@H](O)C=C(C)[C@]21O,1
CN(C)CCn1c(=O)c2ccc(NCCCN(C)CCCNc3ccc4c(=O)n(CCN(C)C)c(=O)n5c6ccc([N+](=O)[O-])cc6c(=O)c3c45)c3c(=O)c4cc([N+](=O)[O-])ccc4n(c1=O)c23,1
ClCC(Cl)C1CC2C=CC1C2,0
CN(C)c1ccc(C(=O)n2cc(-c3ccccc3)c(N)n2)cc1,0
Cc1cc(-c2nc3ccc(F)cc3s2)ccc1NC(=O)C(N)CCCCN.Cl,1
CCc1c(CC(=O)O)c2cc(C)ccc2n1Cc1ccc(Cl)cc1.[Na+],0
CC(=NNC(=S)N(C)C)c1ccccn1,1
CCCCCCCCCCCCCCCCCCOP(=O)(O)O,0
NCCCCC(C(=O)O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0
O=C(O)C=C(c1ccccc1)c1ccccc1,0
COc1ccc(-n2nnc3c(C#N)c(C)c(-c4ccccc4)n3c2=O)cc1,1
O=[N+]([O-])c1ccc(C[S+]([O-])c2ccccc2)cc1,0
N=C(N)NN=Cc1ccc(OCc2ccccc2)cc1,1
CC(=O)NNC(=S)N=CCc1c(C)ccc([N+](=O)[O-])c1[N+](=O)[O-],0
CCC(CS(=O)(=O)O)[N+](=O)[O-],0
S=C=Nc1ccc(Br)cc1,0
Cc1ccc(C(=O)OCCC(C)C)cc1,0
O=C(c1ccccc1)C1[C@H](c2ccccc2[N+](=O)[O-])N1C1CCCCC1,1
CCOC(=O)CC1Oc2ccc3c(c2NC1=O)c(C(=O)OCC)c(C)n3C,0
COc1ccc(C(=O)Oc2ccc[nH]c2=O)cc1,0
CCCCCCCCCC(=O)c1ccccc1,0
Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C,0
CCCCCCCCC=CCCCCCCCC1=NC(C)(C)CN1CC(C)O,1
Oc1ccc(C(=C(Br)c2ccccc2)c2ccc(O)cc2)cc1,1
CN=c1sc2c(n1C)C(=O)c1ccccc1C2=O,1
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(O)CO)CC1OC1CC(N2CCOCC2)C(O)C(C)O1)C3=O.Cl,1
CCN(CC)CCCC(C)Nc1c(-c2ccccc2)cnc2cc(Cl)ccc12,1
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nccnn1,0
Cc1cc(C)c(CN)cc1CN,0
c1ccc(N2[C@@H]3[C@@H]4C[C@@H]([C@H]5CCC[C@H]54)[C@@H]32)cc1,0
O=C(O)c1ccsc1Cc1cccs1,0
CC1=CC2OC3CC4OC(=O)/C=C/C=C/C(C(C)O)OCCC(C)C(O)C(=O)OCC2(CC1O)C4(C)C31CO1,1
CCC1O[C@@H](OC)C=CC1=O,0
O=[N+]([O-])c1ccc2cn([C@H]3O[C@H](CO)[C@H](O)[C@@H]3O)nc2c1,0
Oc1ccc(Cc2ccc(Cl)cc2)c(O)c1,0
CN(C)/C=N/S(=O)(=O)c1nn2c(C=O)c(-c3ccc([N+](=O)[O-])cc3)nc2s1,1
CC#CS(=O)(=O)c1ccccc1,1
Fc1c(F)c(F)c(Br)c(F)c1F,0
CO/N=C(/C)c1cccc(Nc2nc3ccccc3c3[nH]c4ccccc4c23)c1,1
CC(=O)OCCCC(=Cc1cc2ccccc2c2ccccc12)[N+](=O)[O-],1
CC(C)CC1C(=O)NCCC(NC(=O)C(Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)NC1=O,1
NNc1nncc2ccccc12.[Cl-].[H+],0
CCOP(=O)(OCC)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)P(=O)(OCC)OCC,1
CCOC(=O)N(Cc1ccccc1)C1CC1,0
CCC(=[N+]([O-])O)S(=O)(=O)c1ccc(C)cc1,0
N=C(N)NCCN1CCCCCCC1.N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O,0
O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccco1,0
Cc1cc(C)c([O-])c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c1,1
O=[N+]([O-])/C=C/c1cccs1,0
COC(=O)C=Cc1cc(OC)c2c(c1)C(C(=O)OC)C(c1ccc(O)c(OC)c1)O2,1
CCCCCCCCCCCCCCCCNC(=O)OC(C)C,1
O=C(COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1)c1ccc([N+](=O)[O-])cc1,0
CC(=O)n1nc(-c2ccccc2)n(/N=C/c2ccc([N+](=O)[O-])o2)c1=O,1
CCC(=C/[C@H](C)CC=CC(C)=CC(C)C(=O)C(C)[C@H](O)[C@@H](C)CC)/C=C/[C@H]1OC(=O)C=C[C@@H]1C,1
O=[N+]([O-])c1ccc(NCCCc2ccccc2)cc1,0
CCCCNc1ncnc2[nH]ncc12,0
Cc1c(C=NN(C)C)oc2c1cc(O)c1ncccc12,1
Nc1ccc(S(=O)(=O)O)c2cccc(O)c12,0
O=C1C=CC(=O)N1C(=O)NCNC(=O)N1C(=O)C=CC1=O,0
CCC=C1CCCC(=O)C1,0
CCOC(=O)c1c[nH]c(Nc2nc3ccccc3s2)nc1=O,0
CNNc1ncnc2c1cnn2-c1ccc(S(N)(=O)=O)cc1,0
Cc1ccccc1NC(=O)CC(=O)NN[C@@H](Sc1ccccc1)c1cc(N=Nc2ccc(Br)cc2)ccc1O,1
NC(=S)Nc1cccc(O)c1,0
CCc1c(N)nc(N)nc1Cl,0
CCN1CC[C@](O)(/C=C/c2ccc(C)cc2C)C(C(=O)/C=C/c2ccc(C)cc2C)C1.Cl,1
Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc([N+](=O)[O-])cc1,0
CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.Cl.[Cl-],1
O=C1C=C/C(=N/c2ccc3c(c2)C(=O)c2ccccc2-3)O1,0
COc1ccc(NNC(=O)N=C(CC(C)C)C(=O)NC(Cc2ccccc2)C(=O)O)cc1,1
CCOC(=O)[C@]12CCC=C1CC(=O)CC2,0
O=C(CNc1cccc([N+](=O)[O-])c1)Nn1c(-c2ccccc2)nc2ccccc2c1=O,1
Cc1[nH]c(N)nc(=O)c1CCCCc1ccccc1,0
Cc1c(C(N)=O)sc2ncn(CC(=O)NN=C3CCCCC3)c(=O)c12,0
Nc1nc(=O)c(-c2ccccc2)c(O)[nH]1,0
CC(=O)C(C(=O)c1ccc(C)cc1)[C@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1,1
[O-]c1c2cc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc1CO[C@@H](c1ccccc1)[C@H](c1ccccc1)OCCOCCO[C@@H](c1ccccc1)[C@H](c1ccccc1)OC2,1
CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)O)C(C)C,0
Nc1cc(Cl)ccc1Cl,0
CCCCC(=O)NN=Cc1c(O)ccc2ccccc12,1
Nc1nc(-c2ccccc2)nc(N)c1N=O,1
Cc1[nH]n(-c2nc(-c3ccccc3)c(C#N)c(=O)n2C)c(=O)c1N=Nc1ccc(C(=O)O)cc1,0
CC(O)CC(c1ccccc1)c1ccccc1,0
O=C1/C(=C/c2cccc([N+](=O)[O-])c2)COc2ccccc21,1
N=C(N)SCCCN,1
Oc1ccc2c(ccc3[nH]cnc32)c1,0
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@H]1O[C@@H]1C[C@@H](NCCOCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1)C3=O.Cl,1
Cn1cccc1-c1cc(-c2ccc(Br)cc2)n(N=O)c(=O)c1C#N,0
C[C@H](O)c1ccccc1Br,0
CCOC(=O)C(C)(C)c1ccccc1,0
CC(CC(O)(C(F)(F)F)C(F)(F)F)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1
Cl.N=C(N)NN=Cc1c(-c2ccc(Cl)cc2)nc2sccn12,1
Cn1nc(-c2ccccc2)c(C(=O)C=Cc2ccc(Cl)cc2)c(N2CCOCC2)c1=O,1
COc1ccc(-c2oc3c(c2O)Nc2cc(C)c(C)cc2N3)cc1,0
NC(=S)NN=Cc1ccc(O)cc1O,0
O=C1C=C(OCC=C(C(F)(F)F)C(F)(F)F)c2ccccc2C1=O,1
Cc1ccc(C(SCC(N)C(=O)O)(c2ccccc2)c2ccc(C)cc2)cc1,1
COc1ccc(CN)cc1OC,0
CC(C)OC(=S)Nc1ccccc1,0
CC(=O)C1=CC[C@@](C)(C(=O)O)C2=CC(C)C(=O)[C@](C)(O)[C@@H]12,0
COc1ccc2nc(C)sc2c1,0
COc1ccc(/N=N/c2c(C)c(C#N)c(=S)n([C@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2-c2ccccc2)cc1,1
CC(C)c1ccc2c(c1)CCC1C2CCCC1(C)NCc1ccccc1,1
NC(=O)CN1CCN(c2ccccc2Cl)CC1,0
CCC(=O)OC1CCCCC1,0
COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccc(Oc5ccccc5)cc3)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O,1
CCOc1ccc(N=C=S)cc1,0
CCSc1nc2[nH]c(=S)[nH]c(=S)c2c(-c2ccc(OC)c(OC)c2)c1C#N,1
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O,0
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2(Br)Br,1
CN(Cc1cc(C(C)(C)C)cc(Br)c1O)Cc1cc(C(C)(C)C)cc(Br)c1O,1
COC(=O)c1oc2c(C(C)=O)c(OCCCN(C)C)ccc2c1C.Cl,0
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@@H](c6cccs6)O[C@@H]5[C@H](O)[C@@H]3O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O,1
CCCCC=CC(=O)Nc1c(O)c(N2CC2)c(NC(=O)CCCCCC)c(O)c1N1CC1,1
Cc1cc(Nc2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3,1
