smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCCC(=O)[OH+][Co-4]12([OH+]C(=O)CCC)(NCCN1)NCCN2.[O-][Cl+3]([O-])([O-])[OH2+] | 0 |
O=C(CCl)[OH+][Co-4]12([OH+]C(=O)CCl)(NCCN1)NCCN2.[O-][Cl+3]([O-])([O-])[OH2+] | 0 |
O=C[OH+][Co-4]12([OH+]C=O)(NCCN1)NCCN2.[O-][Cl+3]([O-])([O-])O | 0 |
[BrH+][Co-4]12([BrH+])(NCCN1)NCCN2.[O-][Cl+3]([O-])([O-])[OH2+] | 0 |
N#C[S-].N#C[SH+][Co-4]12([SH+]C#N)(NCCN1)NCCN2 | 0 |
[Cl-].[N-]=[N+]=[NH+][Co-4](N)(N)(N)(N)[NH+]=[N+]=[N-] | 0 |
N[Co-4](N)([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].[Cs+] | 0 |
N[Co-4](N)(N)([I-])([I-])[I-] | 0 |
N[Co-4](N)(N)([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] | 0 |
O=C1[OH+][Co-4]23(NCCN2)(NCCN3)[OH+]C1=O.[Cl-] | 0 |
N[Co-4]1(N)(N)(N)[OH+]C(=O)[OH+]1.OC(O)=[OH+] | 0 |
O=C1[OH+][Co-4]23(NCCN2)(NCCN3)[OH+]1.[O-]C(O)=[OH+] | 0 |
N[Co-4]1(N)(N)(N)[OH+]C(=O)C(=O)[OH+]1.O=C(O)C(O)=[OH+] | 0 |
CC(C)CC(=O)[OH+][Co-4](N)(N)(N)(N)[OH+]C(=O)CC(C)C.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O | 0 |
CC(C)CC(=O)[OH+][Co-4](N)(N)(N)(N)[OH+]C(=O)CC(C)C.[O-][Cl+3]([O-])([O-])O | 0 |
CCCC(=O)[OH+][Co-4](N)(N)(N)(N)[OH+]C(=O)CCC.[O-][Cl+3]([O-])([O-])O | 0 |
CC(C)C(=O)[OH+][Co-4](N)(N)(N)(N)[OH+]C(=O)C(C)C.[O-][Cl+3]([O-])([O-])O | 0 |
N[Co-4](N)(N)(N)([OH+]C(=O)CCl)[OH+]C(=O)CCl.[O-][Cl+3]([O-])([O-])O | 0 |
N[Co-4](N)(N)(N)([OH+]C(=O)C(Cl)Cl)[OH+]C(=O)C(Cl)Cl.[O-][Cl+3]([O-])([O-])O | 0 |
CC(=O)[OH+][Co-4](N)(N)(N)(N)O.[O-][Cl+3]([O-])([O-])O | 0 |
N[Co-4](N)(N)(N)([N+](=O)[O-])[N+](=O)[O-].[Cl-] | 0 |
O=[N+]([O-])O.[N-]=[N+]=[NH+][Co-4](N)(N)(N)(N)[NH+]=[N+]=[N-] | 0 |
[N-]=[N+]=[NH+][Co-4](N)(N)(N)(N)[OH+]S(O)=[OH+] | 0 |
CCC(=O)[OH+][Co-4](N)(N)(N)(N)[OH+]C(=O)CC.[O-][Cl+3]([O-])([O-])O | 0 |
CCCCCCCC(=O)[OH+][Co-4](N)(N)(N)(N)[OH+]C(=O)CCCCCCC.[O-][Cl+3]([O-])([O-])O | 0 |
CC=CC(=O)[OH+][Co-4](N)(N)(N)(N)[OH+]C(=O)C=CC.[O-][Cl+3]([O-])([O-])O | 0 |
N[Co-4](N)(N)(N)(O)O.[O-][Cl+3]([O-])([O-])O | 0 |
[N-]=[N+]=[N-].[N-]=[N+]=[NH+][Co-4](N)(N)(N)(N)[NH+]=[N+]=[N-] | 0 |
CCOC(=O)NC(=O)c1cn(C(CC)COC(=O)NCCCCCCNC(=O)OCC(CC)n2cc(C(=O)NC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O | 0 |
CCOC(=O)NC(=O)c1cn(CCOC(=O)NCCCCCCNC(=O)OCCn2cc(C(=O)NC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O | 0 |
CCOC(=O)NC(=O)c1cn(CCCCCOC(=O)NCCCCCCNC(=O)OCCCCCn2cc(C(=O)NC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O | 0 |
CCOC(=O)NC(=O)c1cn(CCCCCCOC(=O)NCCCCCCNC(=O)OCCCCCCn2cc(C(=O)NC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O | 0 |
CN1C(=O)C(O)(Cc2cccc(O)c2)N(C)C(=O)C1Cc1c[nH]c2cccc([N+](=O)[O-])c12 | 0 |
CC[S+](C)c1ccc(-c2c3ccc(n3)c(-c3ccc([S+](C)CC)cc3)c3ccc([nH]3)c(-c3ccc([S+](C)CC)cc3)c3ccc(n3)c(-c3ccc([S+](C)CC)cc3)c3ccc2[nH]3)cc1.[O-][Cl+3]([O-])([O-])O | 1 |
CC1C(=O)C2CC3(C)COC2(C3O)C2(C)CCC12 | 0 |
CC1=C2CCC2(C)C23OCC(C)(CC2C1=O)C3O | 0 |
COC(=O)C12C=CC(=O)C3CC(C(C(C)C)C1)C32OC | 0 |
COC(=O)C12CC(C(C)C)C3CC(C(=O)C=C1OC)C32 | 0 |
CCC(C)SC1SCC2C(=O)N(C)C3(CC3C)C(=O)OCC(NC(=O)c3nc4ccccc4cc3O)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C(=O)NC(C)C(=O)N2C | 0 |
CSC1SCC2C(=O)N(C)C3(CC3C)C(=O)OCC(NC(=O)c3nc4ccccc4cc3O)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C(=O)NC(C)C(=O)N2C | 0 |
CC(C)SC1SCC2C(=O)N(C)C3(CC3C)C(=O)OCC(NC(=O)c3nc4ccccc4cc3O)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C(=O)NC(C)C(=O)N2C | 0 |
CN(N=Cc1ccnc2ccccc12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CN(N=Cc1ccnc2ccccc12)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CN(N=Cc1cccc2cccnc12)c1ccccc1 | 0 |
CN(N=Cc1cccc2cccnc12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CCOc1ccc(N=Cc2ccc3cc(C)ccc3n2)cc1 | 0 |
CCOc1ccc(N=Cc2c3ccccc3nc3ccccc23)cc1 | 0 |
O=[N+]([O-])C12C3C4C1C1CC4C4([N+](=O)[O-])C3CC2C14[N+](=O)[O-] | 0 |
O=Cc1ccc(-c2cccs2)s1 | 0 |
OCC1CCCC1O | 0 |
COP1OCC2CCCC2O1 | 0 |
COP1(=S)OCC2CCCC2O1 | 0 |
CN(C)P1(=O)OCC2CCCC2O1 | 0 |
CN(C)CCNC(=O)c1ccc(Cl)c2c(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3nc12 | 0 |
CN(C)CCNC(=O)c1ccc(Cl)c2c(Nc3ccc(S(=O)(=O)NC(=N)N)cc3)c3ccccc3nc12 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCN(C)C)ccc(Cl)c34)cc2)n1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCN(C)C)ccc(Cl)c34)cc2)no1 | 0 |
CN(C)CCNC(=O)c1cccc2c(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3nc12 | 0 |
CN(C)CCNC(=O)c1cccc2c(Nc3ccc(S(=O)(=O)NC(=N)N)cc3)c3ccccc3nc12 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCN(C)C)cccc34)cc2)n1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCN(C)C)cccc34)cc2)no1 | 0 |
NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | 0 |
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)n1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)no1 | 0 |
NS(=O)(=O)c1ccc(NC(=O)c2cccn3c(=O)c4ccccc4nc23)cc1 | 0 |
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccn3c(=O)c4ccccc4nc23)cc1 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccn4c(=O)c5ccccc5nc34)cc2)n1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccn4c(=O)c5ccccc5nc34)cc2)no1 | 0 |
O=C(COC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)Nc1ccccc1 | 0 |
Cc1ccc(NC(=O)COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | 0 |
COc1ccc(NC(=O)COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | 0 |
O=C(COC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)Nc1ccc(Cl)cc1 | 0 |
CC(=O)c1ccc(NC(=O)COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | 0 |
O=C(COC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)Nc1ccc(C(=O)O)cc1 | 0 |
NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | 0 |
N=CNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | 0 |
O=C(COC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | 0 |
CC(=O)NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | 1 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)n1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)no1 | 0 |
O=C(NC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccccc12 | 0 |
O=C(NC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccc(Cl)cc12 | 0 |
O=C(Nc1nc2ccccc2[nH]1)C(=O)NC12CC3CC(CC(C3)C1)C2 | 0 |
Cn1c(=O)c2c(ncn2CC(=O)NC23CC4CC(CC(C4)C2)C3)n(C)c1=O | 0 |
O=c1cc[nH]c2ccc3nn[nH]c3c12 | 0 |
CCOP(=O)(CC=CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC | 0 |
CCCCCCC=CCCCCCCCCCC1=C(CN2CCN(C)CC2)C(=O)C=C(OC)C1=O.Cl | 0 |
Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C3(SC=NN3C)C2=O)cc1 | 0 |
CN1N=CSC12C(=O)N(c1ccc(Cl)cc1)C(=O)N2c1ccc(Cl)cc1 | 0 |
CCN1N=CSC12C(=O)N(c1ccccc1)C(=O)N2c1ccccc1 | 0 |
O=C1N(c2ccccc2)C(=O)C2(SC=NN2Cc2ccccc2)N1c1ccccc1 | 0 |
O=C1N(c2ccc(Cl)cc2)C(=O)C2(SC=NN2Cc2ccccc2)N1c1ccc(Cl)cc1 | 0 |
COc1ccc2c3c1OC1(C)C4(OC)C=CC5(CC4C(C)(C)O)C(C2)N(C)CCC351 | 0 |
CCC(=O)c1c(NOC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)nc(OC)n(C)c1=O | 0 |
CCC(=O)c1c(NOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)nc(OC)n(C)c1=O | 0 |
CCCC(=O)c1c(NOC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)nc(OC)n(C)c1=O | 0 |
CCCC(=O)c1c(NOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)nc(OC)n(C)c1=O | 0 |
COc1nc2c(c(O)c(C)c(=O)n2OC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(=O)n1C | 0 |
COc1nc2c(c(O)c(C)c(=O)n2OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(=O)n1C | 0 |
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