smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(NC(=O)C(C)C(=O)NCc1ccc(C(F)(F)F)cc1)C(N)=O | 0 |
Cc1nc2c(c(N3CCN(C)CC3)n1)Cc1ccccc1-2 | 0 |
CN1CCN(Cc2cc3c(nn2)-c2ccccc2C3=O)CC1 | 0 |
CC(C(=O)NCNC(=O)c1ccccc1)C(=O)Nc1ccccc1 | 0 |
CC(C(=O)NCNC(=O)c1ccccc1)C(=O)NCc1ccccc1 | 0 |
O=C1c2ccccc2-c2nnc3c(c21)-c1ccccc1C3 | 0 |
O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cc(O)ccc2O)cc1 | 0 |
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO)O2)c(=O)n1 | 1 |
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)O)O2)c(=O)n1 | 1 |
CCCCCCCCCCCCCCCCNc1ccn(C2CC(OP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])C(CO)O2)c(=O)n1 | 1 |
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CC(OP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])C(CO)O2)c(=O)n1 | 1 |
CCCCCCCCCCCCCCCCNc1ccn(C2OC(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO)C(O)C2O)c(=O)n1 | 0 |
CCCCCCCCCCCCCCCCNc1ccn(C2CC(OP(=O)(O)OCC3CCC(n4ccc(=N)[nH]c4=O)O3)C(CO)O2)c(=O)n1 | 1 |
Cc1cc(=O)oc2c3c(cc(OC(C)C)c12)OC(C)C(C)C3=O | 0 |
CC(C)Oc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)C(=O)C(C)C(C)O2 | 0 |
CC(C)Oc1cc2c(c3oc(=O)c4c(c13)CCC4)C(=O)C(C)C(C)O2 | 0 |
CC(C)Oc1cc2c(c3oc(=O)cc(CCl)c13)C(=O)C(C)C(C)O2 | 0 |
CC(=O)Nc1ccc(NC(=O)c2cccc3c(Nc4ccc(S(=O)(=O)Nc5cc(C)on5)cc4)c4ccccc4nc23)cc1 | 0 |
CCOC(=O)c1ccc(NC(=O)c2cccc3c(Nc4ccc(S(=O)(=O)Nc5cc(C)on5)cc4)c4ccccc4nc23)cc1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(N)=O)cccc34)cc2)no1 | 0 |
CCOC(=O)c1cccc2c(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccccc3nc12 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)O)cccc34)cc2)no1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCC#N)cccc34)cc2)no1 | 0 |
CCOC(=O)CNC(=O)c1cccc2c(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccccc3nc12 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NC=O)cccc34)cc2)no1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)O)cc5)cccc34)cc2)no1 | 1 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)Nc5ccccc5)cccc34)cc2)no1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)no1 | 0 |
Nc1nc(Cl)c2ncn(C3C=CC(CO)CC3)c2n1 | 0 |
Nc1nc(N)c2ncn(C3C=CC(CO)CC3)c2n1 | 0 |
Nc1nc(O)c2ncn(C3C=CC(CO)CC3)c2n1 | 0 |
Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)CC3)c2n1 | 0 |
COC(=O)OCC1C=CC(n2cnc3c(Cl)nc(N)nc32)CC1 | 0 |
OCC1C=CC(n2cnc3c(Cl)ncnc32)CC1 | 0 |
Nc1ncnc2c1ncn2C1C=CC(CO)CC1 | 0 |
OCC1C=CC(n2cnc3c(O)ncnc32)CC1 | 0 |
COC(=O)OCC1C=CC(n2cnc3c(Cl)ncnc32)CC1 | 0 |
CC(C)=NNc1cnnc2ccc([N+](=O)[O-])cc12 | 0 |
NNC(=O)c1cc(=O)[nH][nH]1 | 0 |
CN(C)c1ccc(N=Nc2cccc3ncccc23)cc1 | 0 |
Cc1cc2ccc(N)nc2nc1O | 0 |
N#CCCC(CCC#N)(CCC#N)NO | 0 |
CCCC(CCC(N)=O)(CCC(N)=O)[N+](=O)[O-] | 0 |
O=C(O)c1ccc(-c2ccc(C(=C(F)F)C(F)(F)F)cc2)cc1 | 0 |
NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O | 0 |
NC(=O)CCN(CCC(N)=O)CCC(N)=O | 0 |
CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2ccccc2n1 | 1 |
CC(=O)Nc1ccc2cc(C)c(O)nc2n1 | 0 |
CCN(CC)N=Cc1c2ccccc2cc2ccccc12 | 0 |
FC(F)=C(c1ccc(-c2ccc(Cl)cc2)cc1)C(F)(F)F | 0 |
CCCC(CCN)(CCN)[N+](=O)[O-].Cl | 0 |
O=C(NCCC1([N+](=O)[O-])CCN(C(=O)c2ccccc2)CC1)c1ccccc1 | 0 |
CN(C)c1ccc(N=Nc2ccc3[nH]cnc3c2)cc1 | 0 |
Cc1ccnc2nc(N)ccc12 | 0 |
Cl.NCCC1(N)CCNCC1 | 0 |
Cl.NCCC1([N+](=O)[O-])C=CN=CC1 | 0 |
Br.NCCC1([N+](=O)[O-])CCNCC1 | 0 |
CC(=O)Nc1cccc(C(CC(=O)O)CC(=O)O)c1 | 0 |
CC(CCC(N)=O)(CCC(N)=O)[N+](=O)[O-] | 0 |
COc1ccc(C(CC(=O)O)CC(=O)O)cc1[N+](=O)[O-] | 0 |
Cc1cc(N=Nc2c(C)ccc3ncccc23)ccc1N | 0 |
CC(CCNC(=O)c1ccccc1)(CCNC(=O)c1ccccc1)[N+](=O)[O-] | 0 |
CN1B(c2ccccc2)N(C)C(=O)N(C)C1=O | 0 |
OC(c1ccccc1)(c1cccnc1)C(O)(c1ccccc1)c1cccnc1 | 0 |
O=[N+]([O-])c1cccc2nnccc12 | 0 |
Nc1cccc2nnccc12 | 0 |
Brc1ccc(N=Nc2ccc3ccccc3n2)cc1 | 0 |
Cc1cc(C)c2cc(N)c(Cl)nc2n1 | 0 |
Cc1c(N=Nc2ccc(N(C)C)cc2)cc[n+]([O-])c1C | 0 |
CCOC(=O)C(C(C)=O)C(c1ccc(N(C)C)cc1)C(C(C)=O)C(=O)OCC | 0 |
CCOC(=O)NN(CCOS(=O)(=O)c1ccc(C)cc1)CCOS(=O)(=O)c1ccc(C)cc1 | 0 |
Nc1cccc(C(CC(=O)O)CC(=O)O)c1 | 0 |
CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(N(C)C)cc1 | 0 |
CC1=C(C)CS(=O)(=O)N(c2ccccc2)C1 | 0 |
NC(=O)CCC(CCC(N)=O)(CCC(N)=O)[N+](=O)[O-] | 0 |
CCCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-] | 0 |
CC(CNC(=O)c1ccccc1)(CNC(=O)c1ccccc1)[N+](=O)[O-] | 0 |
CC1=CC(=NOCC(=O)O)CC(c2ccc(C(C)C)cc2)C1 | 0 |
CCC(CCN)(CCN)[N+](=O)[O-].Cl | 0 |
CC(=O)Nc1ccc2c(C(=O)O)c(C)c(O)nc2n1 | 0 |
Cl.NC1(CCNC(=O)c2ccccc2)CCN(C(=O)c2ccccc2)CC1 | 0 |
Cc1cc(Cl)nc2nc(Cl)c(N)cc12 | 0 |
CC(=O)C(CCC#N)(CCC#N)CCC#N | 0 |
N#CCCC(CCC#N)(CCC#N)[N+](=O)[O-] | 0 |
CCOC(=O)c1ccc(N=[N+]([O-])c2ccc(C(=O)OCC)cc2)cc1 | 0 |
Nc1ccc2c(O)cc(O)nc2n1 | 0 |
CN(C)c1ccc(N=Nc2cccc3ccoc23)cc1 | 0 |
Cc1cc(N(C)C)ccc1N=Nc1ccc2ncccc2c1 | 0 |
O=[N+]([O-])c1ccc2ncccc2c1CCc1c([N+](=O)[O-])ccc2ncccc12 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cn(C)cn1 | 0 |
Cn1cnc(C=CC#N)c1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cccn1C(C)C | 1 |
CCOP(=O)(OCC)C(C#N)=Cc1cccn1CC(C)C | 1 |
CCOP(=O)(OCC)C(C#N)=Cc1cccn1Cc1ccccc1 | 0 |
COc1cc(C2C(O)N(C)C(=O)C23CCCN3C)c(Br)cc1Br | 0 |
CCC1CC2CN3CCc4c([nH]c5c(-c6c(OC)ccc7c8c([nH]c67)C6(C(=O)OC)CC7CC(CC)C6N(CC8)C7)c(O)ccc45)C(C(=O)OC)(C2)C13 | 0 |
CCC(C)C(=O)OC1C(OC(C)=O)C(OC(C)=O)C2(COC(C)=O)C(OC(C)=O)C(=O)C3C(OC(C)=O)C2(OC3(C)COC(=O)c2ccccc2)C1(C)O | 0 |
COC(=O)N1CCC2CCC=C(c3cccc4c3OCO4)C21 | 0 |
CCOC(=S)SCC(=NOC(C)(C)OC)c1ccccc1 | 0 |
C=CCC1(O)C(=O)OC2C(O)COC21O | 0 |
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