smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1ccc(C2CC(=O)CC(c3ccc(OC)cc3)C23C(=O)c2ccccc2C3=O)cc1 | 0 |
COc1ccc(C2CC(=O)CC(c3ccc(OC)cc3OC)C23C(=O)c2ccccc2C3=O)c(OC)c1 | 0 |
OC1CC(c2ccccc2)C2(C(O)c3ccccc3C2O)C(c2ccccc2)C1 | 0 |
OC1c2ccccc2C2C1C(c1ccccc1)C1(Cc3ccccc3C1O)C2c1ccccc1 | 0 |
Oc1cc(NCC2CCCCC2)nc(O)n1 | 0 |
CC(=O)Nc1cc(Nc2cc(O)nc(O)n2)ccc1C | 0 |
Cc1cc(C)cc(Nc2cc(O)nc(O)n2)c1 | 0 |
CC(=O)Nc1ccc(Nc2cc(O)nc(O)n2)cc1 | 0 |
COc1ccc(Nc2cc(O)nc(O)n2)cc1 | 0 |
CC(=O)Nc1ccc(CNc2cc(O)nc(O)n2)cc1 | 0 |
Cc1ccc(N=Nc2cc(O)nc(O)n2)cc1C | 0 |
Oc1cc(NNc2ccc3ccccc3c2)nc(S)n1 | 0 |
Oc1cc(NNc2cccc(F)c2)nc(S)n1 | 0 |
Cn1c(=O)cc(N=Nc2ccc(Cl)c(Cl)c2)[nH]c1=O | 0 |
Oc1cc(NNc2ccccc2)nc(S)n1 | 0 |
Oc1cc(N=Nc2ccc(Br)cc2)nc(S)n1 | 0 |
Nc1nc(O)cc(NNc2cccc(F)c2)n1 | 0 |
Nc1nc(O)cc(NNc2ccccc2F)n1 | 0 |
Nc1nc(O)cc(NNc2ccc(Cl)c(Cl)c2)n1 | 0 |
CN(C)Nc1cc(O)nc(O)n1 | 0 |
CC(=O)Nc1ccc(NNc2cc(=O)n(C)c(=O)[nH]2)cc1 | 0 |
CC(=O)Nc1ccc(CNc2cc(=O)n(C)c(=O)[nH]2)cc1 | 0 |
Cn1c(=O)cc(NNc2ccc(Br)cc2)[nH]c1=O | 0 |
Oc1cc(NNCc2ccccc2)nc(O)n1 | 0 |
CC(Nc1cc(=O)n(C)c(=O)[nH]1)c1ccccc1 | 0 |
Cn1c(=O)cc(NNc2ccc(Cl)c(Cl)c2)[nH]c1=O | 0 |
Cn1c(=O)cc(NCCc2ccccc2)[nH]c1=O | 0 |
CCc1ccccc1NNc1cc(O)nc(O)n1 | 0 |
Cn1c(=O)cc(NNc2ccccc2)[nH]c1=O | 0 |
Cn1c(NNc2ccccc2)cc(=O)[nH]c1=O | 0 |
CN(N)c1cc(O)nc(O)n1 | 0 |
Oc1cc(NNc2cccc3ccccc23)nc(O)n1 | 0 |
Oc1cc(NNc2ccccc2F)nc(O)n1 | 0 |
Oc1cc(NNc2cccc(Cl)c2)nc(O)n1 | 0 |
Oc1cc(NNc2cccc(F)c2)nc(O)n1 | 0 |
Cc1ccc(NNc2cc(O)nc(O)n2)cc1Cl | 0 |
CS(=O)(=O)c1ccc(NNc2cc(O)nc(O)n2)cc1 | 0 |
CN(Nc1cc(O)nc(O)n1)c1ccccc1 | 0 |
O=C(O)c1ccc(NNc2cc(O)nc(O)n2)cc1 | 0 |
Oc1cc(NNc2ccccc2)nc(O)n1 | 0 |
Oc1cc(NNc2ccc(F)cc2)nc(O)n1 | 0 |
Oc1ccc(N=Nc2cc(O)nc(O)n2)cc1 | 0 |
Nc1ccc(Nc2cc(O)nc(O)n2)cc1 | 0 |
CC(=O)OCCn1cnc2nc(Nc3ccccc3)nc(Cl)c21 | 0 |
COC(=O)Cn1cnc2c(Cl)nc(Nc3ccccc3)nc21 | 0 |
CC(=O)OCCCCn1cnc2nc(Nc3ccccc3)nc(Cl)c21 | 0 |
CC(=O)OCCCCn1cnc2c(Cl)nc(Nc3ccccc3)nc21 | 0 |
COCCn1cnc2c(Cl)nc(Nc3ccccc3)nc21 | 0 |
CCCCc1ccc(Nc2nc(O)c3ncn(C4CC(O)C(CN=[N+]=[N-])O4)c3n2)cc1 | 0 |
CC1(C)CCCC2OC2CCC(C)(C)C1=O | 0 |
CC1(C)CCCC2CC2CCC(C)(C)C1=O | 0 |
CC1(C)CCCCCCC2OC2CCCCCC(C)(C)C1=O | 0 |
CC1(C)CCCCCCCCCC2CC2CCC(C)(C)C1=O | 0 |
CC1(C)CCCCCCC2CC2CCCCCC(C)(C)C1=O | 0 |
CC1(C)CCCCCC(O)C(O)CCC(C)(C)C1=O | 0 |
CC1(C)CC=CCCC(O)C(O)CCC(C)(C)C1=O | 0 |
CC1(C)CCCCCCCCCC(C)(CCCO)C1=O | 0 |
CC1(C)CCCCCCCCCC(C)(CCCCCCCCCCCCO)C1=O | 0 |
CC1(C)CCCCCC(C)(CCCO)C1=O | 0 |
CC1(C)CCCCCC(C)(CCCCCCCCCCCO)C1=O | 0 |
CC1(CCCO)CCCCCCCCCC(C)(CCCO)C1=O | 0 |
CC1(CCCO)CCCCCC(C)(CCCO)C1=O | 0 |
O=c1c(SSc2coc3cc(F)ccc3c2=O)coc2cc(F)ccc12 | 0 |
CC(C)(C)c1cc(S(=O)(=O)O)c2oc(-c3ccccc3)cc(=O)c2c1 | 0 |
O=C(O)Cc1cccc2c1OC(c1ccccc1)C(Cl)(C(=O)c1ccccc1)C2=O | 0 |
O=C(O)Cc1cccc2c1OC(c1ccccc1)C(C(=O)c1ccccc1)C2=O | 0 |
NNC(=O)CC(=O)Nc1ccccc1Cl | 0 |
NNC(=O)CC(=O)Nc1cccc(Cl)c1 | 0 |
NNC(=O)CC(=O)Nc1ccc(Cl)cc1 | 0 |
COc1ccccc1NC(=O)CC(=O)NN | 0 |
COc1cccc(NC(=O)CC(=O)NN)c1 | 0 |
COc1ccc(NC(=O)CC(=O)NN)cc1 | 0 |
NNC(=O)CC(=O)Nc1ccc(C(=O)O)cc1 | 0 |
COc1cccc(NC(=O)CC(=O)Nc2cccc(OC)c2)c1 | 0 |
COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)cc2)cc1 | 0 |
O=C(CC(=O)Nc1cccc(C(=O)O)c1)Nc1cccc(C(=O)O)c1 | 0 |
O=C(CC(=O)Nc1ccc(C(=O)O)cc1)Nc1ccc(C(=O)O)cc1 | 0 |
CC(=O)Nc1ccc(NC(=O)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1 | 0 |
CC1=NN(C(=O)CC(=O)Nc2ccccc2Cl)C(=O)C1N=Nc1ccc(S(=O)(=O)c2ccc(N=NC3C(=O)N(C(=O)CC(=O)Nc4ccccc4Cl)N=C3C)cc2)cc1 | 0 |
CC1=NN(C(=O)CC(=O)Nc2cccc(Cl)c2)C(=O)C1N=Nc1ccc(S(=O)(=O)c2ccc(N=NC3C(=O)N(C(=O)CC(=O)Nc4cccc(Cl)c4)N=C3C)cc2)cc1 | 0 |
CC1=NN(C(=O)CC(=O)Nc2ccc(Cl)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)c2ccc(N=NC3C(=O)N(C(=O)CC(=O)Nc4ccc(Cl)cc4)N=C3C)cc2)cc1 | 0 |
CC1=NN(C(=O)CC(=O)Nc2ccccc2C)C(=O)C1N=Nc1ccc(S(=O)(=O)c2ccc(N=NC3C(=O)N(C(=O)CC(=O)Nc4ccccc4C)N=C3C)cc2)cc1 | 0 |
CC1=NN(C(=O)CC(=O)Nc2cccc(C)c2)C(=O)C1N=Nc1ccc(S(=O)(=O)c2ccc(N=NC3C(=O)N(C(=O)CC(=O)Nc4cccc(C)c4)N=C3C)cc2)cc1 | 0 |
CC1=NN(C(=O)CC(=O)Nc2ccc(C)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)c2ccc(N=NC3C(=O)N(C(=O)CC(=O)Nc4ccc(C)cc4)N=C3C)cc2)cc1 | 0 |
COc1cccc(NC(=O)CC(=O)N2N=C(C)C(N=Nc3ccc(S(=O)(=O)c4ccc(N=NC5C(=O)N(C(=O)CC(=O)Nc6cccc(OC)c6)N=C5C)cc4)cc3)C2=O)c1 | 0 |
COc1ccc(NC(=O)CC(=O)N2N=C(C)C(N=Nc3ccc(S(=O)(=O)c4ccc(N=NC5C(=O)N(C(=O)CC(=O)Nc6ccc(OC)cc6)N=C5C)cc4)cc3)C2=O)cc1 | 0 |
COC(N)=C(C#N)N=Cc1ccccc1 | 0 |
CN(C)CCCCN1c2ccccc2Sc2cc(N=[N+]=[N-])ccc21.O=C(O)C(=O)O | 0 |
CN(C)CCCCN1c2ccccc2Sc2ccc(N=[N+]=[N-])cc21.O=C(O)C(=O)O | 0 |
CN(C)CCCCN1c2ccccc2Sc2ccc(C(=O)c3ccccc3)cc21.O=C(O)C(=O)O | 0 |
CN1CCN(CCCCN2c3ccccc3Sc3ccc(C(=O)c4ccccc4)cc32)CC1.O=C(O)C(=O)O | 0 |
O=[N+]([O-])c1c(F)c(F)c2c(c1F)N(CCCCCl)c1ccccc1S2 | 0 |
COC(=O)C(CCSC)NC(=O)Cc1ccc(C(=O)c2ccccc2)cc1 | 0 |
CN1CCN(C(=O)CCNC(=O)Cc2ccc(C(=O)c3ccccc3)cc2)CC1 | 0 |
C[N+]1(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CCN(C(=O)CCNC(=O)Cc2ccc(C(=O)c3ccccc3)cc2)CC1.[I-] | 0 |
CC(COC(=S)OCC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=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-] | 0 |
O=[N+]([O-])C1([N+](=O)[O-])COCOC1 | 0 |
N#Cc1nc(C#N)c(N)[nH]1 | 0 |
CC(=O)Nc1[nH]c(C#N)nc1C#N | 0 |
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