smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1(C)CNCC2(C)OCCCOC3(C)CNCC(C)(C)NC(=O)C(C)(CNCC(C)(C)NC3=O)OCCCOC(C)(CNCC(C)(C)NC2=O)C(=O)N1 | 0 |
O=C1C(=Cc2ccccc2)CCc2ccccc21 | 0 |
O=C1C(=Cc2ccc(O)cc2)CCc2ccccc21 | 0 |
O=C1C(=Cc2ccccc2)CCc2ccc([N+](=O)[O-])cc21 | 0 |
O=C1C(=Cc2ccc(O)cc2)CCc2ccc([N+](=O)[O-])cc21 | 0 |
CCN(CC)c1ccc(C=C2CCc3ccc([N+](=O)[O-])cc3C2=O)cc1 | 0 |
O=C1C(=Cc2cccc3ccccc23)CCc2ccc([N+](=O)[O-])cc21 | 0 |
CCNc1ncnc2sc(SCc3ccccc3)nc12 | 0 |
Cc1ccc(Nc2ncnc3sc(SCc4ccccc4)nc23)cc1 | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCCOc3ccccc3)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCCF)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCCCl)O2)c(=O)[nH]c1=O | 1 |
COC(=O)c1ccc(N=NN(C)COc2ccc(C#N)cc2)cc1 | 0 |
Clc1ccc2c(NCCCCN=Cc3ccccc3)ccnc2c1 | 0 |
Clc1ccc2c(NCCCCN3OC3c3ccccc3)ccnc2c1 | 0 |
CN1CC(c2ccccc2)N(CCCCN2CC(c3ccccc3)N(C)CC2c2ccccc2)CC1c1ccccc1 | 0 |
O=C(NCCN1CCCCC1)c1ccc(I)cc1 | 0 |
CCN(CC)CCNC(=O)c1ccc(I)cc1.Cl | 0 |
O=C(NCCN1CCCCC1)c1ccc(Br)cc1 | 0 |
Brc1ccc(CCNCCN2CCCCC2)cc1.Cl | 0 |
Br.CCN(CC)CCN(C)CCc1ccc(Br)cc1 | 0 |
Br.CN(CCc1ccc(Br)cc1)CCN1CCCCC1 | 0 |
Cl.O=C(NCCN1CCCCC1)c1cccc(I)c1 | 0 |
CCNCCNC(=O)c1ccc(I)cc1.Cl | 0 |
CCNCCNC(=O)c1ccc(Br)cc1.Cl | 0 |
O=C(NCCN1CCOCC1)c1ccc(I)cc1 | 0 |
COc1ccc2c(c1)CC(=Cc1ccc(O)c(OC)c1)C2=O | 0 |
O=C1C(=Cc2cccc3ccccc23)Cc2ccccc21 | 0 |
COc1ccc2c(c1)CC(=Cc1cccc3ccccc13)C2=O | 0 |
COc1cc(C=C2CCc3ccccc3C2=O)ccc1O | 0 |
Cc1cn(C2CC(OC(c3ccccc3)(c3ccccc3)c3ccccc3)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O | 0 |
COC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | 0 |
Cc1cn(C2CC(OC(c3ccccc3)(c3ccccc3)c3ccccc3)C(CO)O2)c(=O)[nH]c1=O | 0 |
COc1ccccc1C1c2cc3c(cc2OC2(OC)COC(=O)C12)OCO3 | 0 |
COc1cc(C2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc(OC)c1OC | 0 |
COc1ccccc1C(C1=C(O)COC1=O)c1cc2c(cc1OC(C)=O)OCO2 | 0 |
COc1ccccc1C1C2=C(COC2=O)Oc2cc3c(cc21)OCO3 | 0 |
COc1cc(C2c3cc4c(cc3OC3(OC)COC(=O)C23)OCO4)cc(OC)c1OC | 0 |
COC1=C(C(c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2OC)OCO3)C(=O)OC1 | 0 |
COc1ccc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)c(OC)c1 | 0 |
COc1ccc(C2c3cc4c(cc3OC3(OC)COC(=O)C23)OCO4)c(OC)c1 | 0 |
O=C1OCC2=C1C(c1ccc3c(c1)OCO3)c1cc3c(cc1O2)OCO3 | 0 |
COc1cccc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)c1 | 0 |
O=C1OCC(O)=C1C(c1ccc(Cl)cc1)c1cc2c(cc1O)OCO2 | 0 |
COc1ccc(C(C2=C(O)COC2=O)c2cc3c(cc2O)OCO3)cc1OC | 0 |
COC12COC(=O)C1C(c1ccc3c(c1)OCO3)c1cc3c(cc1O2)OCO3 | 0 |
COc1ccc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc1OC | 0 |
O=C1OCC2=C1C(c1ccc(Cl)cc1)c1cc3c(cc1O2)OCO3 | 0 |
COc1cccc(C2c3cc4c(cc3OC3COC(=O)C32)OCO4)c1OC | 0 |
COc1cc(C2c3cc4c(cc3OC3(OC)COC(=O)C23)OCO4)cc(OC)c1OC(C)=O | 0 |
Nc1ccccc1CN1C(=O)c2ccccc2C1=O | 0 |
Nc1ccc([N+](=O)[O-])cc1CN1C(=O)c2ccccc2C1=O | 0 |
Nc1ncccc1N1C(=O)c2ccccc2C1=O | 0 |
Nc1ccc(N)c(N2C(=O)c3ccccc3C2=O)c1 | 0 |
COc1ccc(N)c(N2C(=O)c3ccccc3C2=O)c1 | 0 |
CN(C)c1nc(N(C)C)nc(N2C(=O)c3ccccc3C2=O)n1 | 0 |
CN(C)c1nc(N(C)C)nc(N2C(=O)CCC2=O)n1 | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)=C(C#N)c1ccc([N+](=O)[O-])cc1 | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(O)=C(C#N)c1c(F)c(F)c(F)c(F)c1F | 0 |
Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(NC2OC(CO)C(O)C(O)C2O)cc1 | 0 |
Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1NC1OC(CO)C(O)C(O)C1O | 0 |
Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(NC2OCC(O)C(O)C2O)cc1 | 0 |
Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1NC1OCC(O)C(O)C1O | 0 |
Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N)cc1 | 0 |
Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1N | 0 |
O=S1(=O)c2ccccc2N2CCCc3cc(Cl)cc1c32 | 0 |
Cc1cc2c3c(c1)S(=O)(=O)c1cc(Cl)ccc1N3CCC2 | 0 |
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCc2cc(Cl)ccc21 | 0 |
COc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1[N+](=O)[O-] | 0 |
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCCc2cc(Cl)ccc21 | 0 |
O=S(=O)(c1ccccc1)c1cccc2c1NCCC2 | 1 |
O=[N+]([O-])c1ccccc1S(=O)(=O)c1cccc2c1NCCC2 | 1 |
O=[N+]([O-])c1ccccc1S(=O)(=O)c1cc(Cl)cc2c1NCCC2 | 1 |
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)c1cc(Cl)cc2c1NCCC2 | 0 |
CC1=C(O)C(=C(c2cc(C(=O)O)c(O)cc2O)c2cc(C(=O)O)c(O)c(C)c2O)C=C(C(=O)O)C1=O.N | 1 |
Cc1cc(Cc2cc(C)c(S)c(C(=O)O)c2)cc(C(=O)O)c1S.N | 1 |
Cc1c(C(=O)O)cc(C(=O)O)c(Cc2c(C(=O)O)cc(C(=O)O)c(C)c2O)c1O.N | 0 |
Cc1cc(C(=O)O)c(C(=O)O)cc1Cc1cc(C(=O)O)c(C(=O)O)cc1C.N | 0 |
Cc1cc(C(=C2C=CC(=O)C(C(=O)O)=C2O)c2cc(C)c(O)c(C(=O)O)c2O)c(O)c(C(=O)O)c1O.N | 1 |
Cc1cc(C(c2cc(C(=O)O)c(O)c(C(C)c3ccco3)c2)c2ccco2)cc(C(=O)O)c1O.N | 1 |
CCc1cc(Cc2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O.N | 1 |
CC12C(=O)OCC(c3ccccc3)N1C(=O)N(Cc1ccccc1)C2CO | 0 |
CCC(CCCN)Nc1cc(OC)cc2cccnc12.O=P(O)(O)O | 0 |
CCC(CCCN)Nc1cc(OC)cc2c(C)ccnc12.O=P(O)(O)O | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(N=[N+]([O-])c3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)cc2)no1 | 0 |
Nc1ccc(S(=O)(=O)c2ccc([N-][N+](=O)c3ccc(S(=O)(=O)c4ccc(N)cc4)cc3)cc2)cc1 | 0 |
CC1CC(=O)c2ccccc2O1 | 0 |
CC1Oc2c3c(c4c(c2C(=O)C1C)OCC=C4)OCC=C3 | 0 |
CC1CCc2ccccc2O1 | 0 |
Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCc3ccccn3)c12 | 0 |
CN=c1sc2nc(C#N)c(C#N)nc2n1C | 0 |
Oc1c2cc(Br)cc1CCc1cc(Br)cc(c1O)CC2 | 0 |
CCCCCCCCCCCC1NC(=N)NC(CCCO)=C1C(=O)OC | 0 |
CCCCCCCCCCCCC1NC(=N)N2CCCC2=C1C(=O)OC | 0 |
CCCCCCCCCCCCC1NC(=N)NC2(CCCO2)C1C(=O)OC | 0 |
COC(=O)CC1C=CC(C)(OC)OO1 | 0 |
OCC(Cn1cncn1)(c1ccc(F)cc1F)n1cncn1 | 0 |
[Br-].c1ccc([P+](Cc2ccccc2C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
O=C(O)C12C3CCC(CC3)C1(C(=O)O)C1CCC2C1 | 0 |
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