smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1cc(-c2nc(N)c(C#N)c3c2CCS(=O)(=O)c2ccc(C)cc2-3)cc(OC)c1OC | CI | 0 |
O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccccc1O | CI | 0 |
Cc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1 | CI | 0 |
COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1 | CI | 0 |
O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(O)cc1 | CI | 0 |
O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C2CC(c3ccc4ccccc4c3O)=NN2)cc1OC | CI | 0 |
Oc1c(C2=NNC(c3ccc(Cl)cc3Cl)C2)ccc2ccccc12 | CI | 0 |
CN(C)c1ccc(C2CC(c3ccc4ccccc4c3O)=NN2)cc1 | CI | 0 |
COc1ccc(C2CC(c3ccc4ccccc4c3O)=NN2C(C)=O)cc1OC | CI | 0 |
CC(=O)N1N=C(c2ccc3ccccc3c2O)CC1c1ccc(Cl)cc1Cl | CI | 0 |
CC(=O)N1N=C(c2ccc3ccccc3c2O)CC1c1ccc(N(C)C)cc1 | CI | 0 |
COc1ccc(NC(=O)CC(=O)N2N=C(N(c3ccccc3)c3ccccc3)CC2c2ccccc2)cc1 | CI | 0 |
Cc1ccc(NC(=O)CC(=O)N2N=C(N(c3ccccc3)c3ccccc3)CC2c2ccccc2)cc1 | CI | 0 |
O=C(CC(=O)N1N=C(N(c2ccccc2)c2ccccc2)CC1c1ccccc1)Nc1ccc(Cl)cc1 | CI | 0 |
COc1ccccc1NC(=O)CC(=O)N1N=C(N(c2ccccc2)c2ccccc2)CC1c1ccccc1 | CI | 0 |
O=C(CC(=O)N1N=C(N(c2ccccc2)c2ccccc2)CC1c1ccccc1)Nc1cccc(Cl)c1 | CI | 0 |
O=C(CC(=O)N1N=C(N(c2ccccc2)c2ccccc2)CC1c1ccccc1)Nc1ccccc1 | CI | 0 |
Cc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 | CI | 0 |
Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 | CI | 0 |
Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(N)cc2)c1 | CI | 0 |
Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(S(N)(=O)=O)cc2)cc1 | CI | 0 |
Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(N)cc2)cc1 | CI | 0 |
Nc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 | CI | 0 |
COc1c(C2(c3ccc(F)cc3)SCCCS2)c(=O)c1=O | CI | 0 |
COc1ccccc1C1(c2c(OC(C)C)c(=O)c2=O)SCCCS1 | CI | 0 |
CC(C)Oc1c(C2(c3ccccc3O)SCCCS2)c(=O)c1=O | CI | 0 |
CC(C)Oc1c(C2(c3ccccc3)SCCCS2)c(=O)c1=O | CI | 0 |
COc1cc(OC)c(C2(c3c(OC(C)C)c(=O)c3=O)SCCCS2)cc1OC | CI | 0 |
COc1ccccc1C1(c2c(OC)c(=O)c2=O)SCCCS1 | CI | 0 |
N#CC(=Cc1ccccc1)c1nc(-c2cc3ccccc3oc2=O)cs1 | CI | 0 |
N#CC(=Cc1ccc(Cl)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1 | CI | 0 |
N#CC(=Cc1ccc(Br)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1 | CI | 0 |
COc1ccc(C=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1 | CM | 1 |
CN(C)c1ccc(C=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1 | CI | 0 |
N#CC(=Cc1ccc(F)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1 | CI | 0 |
O=C1NC(N2CCOCC2)=NC1=Cc1ccccc1 | CI | 0 |
O=C1NC(N2CCOCC2)=NC1=Cc1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C=C2N=C(N3CCOCC3)NC2=O)cc1 | CI | 0 |
O=C1NC(N2CCOCC2)=NC1=Cc1ccc(O)cc1 | CI | 0 |
Cc1ccc(C=C2N=C(N3CCOCC3)NC2=O)cc1 | CI | 0 |
O=C1NC(N2CCOCC2)=NC1=Cc1ccccc1O | CI | 0 |
O=C1NC(=O)C(=Cc2ccc(S(=O)(=O)NN=Cc3ccccc3)cc2)N1 | CI | 0 |
CN1C(=O)NC(=Cc2ccc(S(=O)(=O)NN=Cc3ccccc3)cc2)C1=O | CI | 0 |
COc1ccc(C=NNS(=O)(=O)c2ccc(C=C3NC(=O)NC3=O)cc2)cc1 | CI | 0 |
COc1ccc(C=NNS(=O)(=O)c2ccc(C=C3NC(=O)N(C)C3=O)cc2)cc1 | CI | 0 |
Cc1ccc(C=NNS(=O)(=O)c2ccc(C=C3NC(=O)NC3=O)cc2)cc1 | CI | 0 |
O=C1NC(=O)C(=Cc2ccc(S(=O)(=O)NN=Cc3ccc(Cl)cc3)cc2)N1 | CI | 0 |
Fc1cccc(F)c1C1SCc2nc3cc4ccccc4cc3n21 | CI | 0 |
Clc1cccc(Cl)c1C1SCc2nc3cc4ccccc4cc3n21 | CI | 0 |
Fc1ccccc1C1SCc2nc3cc4ccccc4cc3n21 | CI | 0 |
Fc1cccc(Cl)c1C1SCc2nc3cc4ccccc4cc3n21 | CI | 0 |
Fc1cccc(C2SCc3nc4cc5ccccc5cc4n32)c1 | CI | 0 |
c1ccc(C2SCc3nc4cc5ccccc5cc4n32)cc1 | CI | 0 |
O=C(C=C1Nc2ccc([N+](=O)[O-])cc2NC1=CC(=O)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(C=C1Nc2ccc([N+](=O)[O-])cc2NC1=CC(=O)c1ccc(Cl)cc1)c1ccccc1 | CI | 0 |
Cc1ccc(C(=O)C=C2Nc3ccc([N+](=O)[O-])cc3NC2=CC(=O)c2ccc(C)cc2)cc1 | CI | 0 |
O=C(C=C1Nc2ccc([N+](=O)[O-])cc2NC1=CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | CI | 0 |
CCOc1ccc(C(=O)C=C2Nc3ccccc3NC2=CC(=O)c2ccc(OCC)cc2)cc1 | CI | 0 |
O=C(C=C1Nc2ccccc2NC1=CC(=O)c1ccc(Cl)cc1)c1ccccc1 | CI | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4ccc(N)cc43)[nH]c2c(OC)c1OC | CI | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4ccc(N(C)C)cc43)[nH]c2c(OC)c1OC | CI | 0 |
O=C(NC(CO)CO)c1ccc2cc(C(=O)N3CC(CCl)c4ccc([N+](=O)[O-])cc43)[nH]c2c1 | CI | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4ccc(NO)cc43)[nH]c2c(OC)c1OC | CI | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4ccc(NCCN)cc43)[nH]c2c(OC)c1OC.Cl | CI | 0 |
COc1ccc2[nH]c(C(=O)N3CC(CCl)c4ccc(N)cc43)cc2c1 | CI | 0 |
C=CCn1c(-c2ccc([N+](=O)[O-])cc2)csc1=N | CI | 0 |
C=CCn1c(-c2ccccc2)csc1=NC(P(=O)(O)O)P(=O)(O)O | CI | 0 |
C=CCn1c(-c2ccc([N+](=O)[O-])cc2)csc1=NC(P(=O)(O)O)P(=O)(O)O | CI | 0 |
C=CCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)csc1=NC(P(=O)(O)O)P(=O)(O)O | CI | 0 |
CCn1c(-c2ccccc2)csc1=NC(P(=O)(O)O)P(=O)(O)O | CI | 0 |
CCn1c(-c2ccc(C)cc2)csc1=NC(P(=O)(O)O)P(=O)(O)O | CI | 0 |
COc1ccc2cc(C(=O)NCCCNC(=O)c3ccc4cc(OC)ccc4c3)ccc2c1 | CI | 0 |
O=C(NCCCNC(=O)c1ccc2cc(O)ccc2c1)c1ccc2cc(O)ccc2c1 | CI | 0 |
COc1cc2ccc(C(=O)NCCCNC(=O)c3ccc4cc(OC)c(OC)cc4c3)cc2cc1OC | CM | 1 |
O=C(NCCCNC(=O)c1ccc2cc(O)c(O)cc2c1)c1ccc2cc(O)c(O)cc2c1 | CI | 0 |
O=C(NCCCNC(=O)c1ccc2c(O)c(O)ccc2c1)c1ccc2c(O)c(O)ccc2c1 | CI | 0 |
COc1ccc2cc(C(=O)NCCCNC(=O)c3ccc4c(OC)c(OC)ccc4c3)ccc2c1OC | CI | 0 |
CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OC)cc1 | CI | 0 |
C=CCOc1ccc(C2C(C(=O)OCC)C(=O)CC(C)(O)C2C(=O)OCC)cc1OC | CI | 0 |
CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(N(C)C)cc1 | CI | 0 |
COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(N(C)C)cc1 | CI | 0 |
CCOC(=O)C1C(=O)CC(O)(OCC)C(C(=O)OCC)C1c1ccc(OC)cc1 | CI | 0 |
CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(O)c(OC)c1 | CI | 0 |
O=C(O)CCCn1nnc2c(O)nnc(O)c21 | CI | 0 |
O=C(O)Cn1nnc2c(O)nnc(O)c21 | CI | 0 |
Nc1nncc2[nH]nnc12 | CI | 0 |
CN(C)c1nncc2[nH]nnc12 | CI | 0 |
CN(C)C=Nc1nncc2[nH]nnc12 | CI | 0 |
NNc1nncc2[nH]nnc12 | CI | 0 |
Cc1ccc(N=Nc2cc(O)nc(O)n2)cc1C | CI | 0 |
Oc1cc(N=Nc2ccc(Br)cc2)nc(S)n1 | CI | 0 |
Oc1ccc(N=Nc2cc(O)nc(O)n2)cc1 | CI | 0 |
Nc1nc(Cl)cc(N=Nc2ccccc2)n1 | CI | 0 |
Oc1cc(N=Nc2ccc(Cl)cc2)nc(O)n1 | CI | 0 |
Oc1cc(N=Nc2ccc(Cl)c(Cl)c2)nc(O)n1 | CI | 0 |
COc1ccc(-c2c3c(n(C4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1 | CI | 0 |
CC(=O)OCC1OC(n2c3c(c(-c4ccc(Cl)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(n2c3c(c(-c4ccc(C)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
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