smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)C1(Cc2ccccc2)Cc2ccc3c(c2C1=O)CCC3 | CI | 0 |
COC(=O)c1cc2c(c3c1CC(Cc1ccccc1)C3=O)CCC2 | CI | 0 |
OC1c2c(ccc3c2CCC3)CC12Cc1ccccc1C2 | CI | 0 |
O=Cc1ccc2c(c1)CC1(C2)Cc2ccc3c(c2C1)CCC3 | CI | 0 |
COC(=O)CCc1ccc2c(c1)CC1(C2)Cc2ccc3c(c2C1)CCC3 | CI | 0 |
COC(=O)c1ccc2c(c1)CC1(C2)Cc2ccc3c(c2C1)CCC3 | CI | 0 |
COc1ccc(-c2csc3c2-n2cccc2C3=O)cc1 | CI | 0 |
O=C1c2scc(-c3ccccc3)c2-n2cccc21 | CI | 0 |
O=C1c2scc(-c3ccc(F)cc3)c2-n2cccc21 | CI | 0 |
O=C1c2scc(-c3ccc(Cl)cc3)c2-n2cccc21 | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCNC(=O)C(C#N)=Cc1ccc(O)c(O)c1 | CI | 0 |
N#CC(=Cc1cc(O)c(O)c(Br)c1)C(=O)NCCCNC(=O)C(C#N)=Cc1cc(O)c(O)c(Br)c1 | CI | 0 |
N#CC(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NCCCNC(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1 | CI | 0 |
N#CC(=Cc1cc(O)c(O)c(O)c1)C(=O)NCCCNC(=O)C(C#N)=Cc1cc(O)c(O)c(O)c1 | CI | 0 |
Nc1nc(Cl)cc(NCC2(O)CC2)n1 | CI | 0 |
CC(O)C1CC1(CO)CNc1cc(Cl)nc(N)n1 | CI | 0 |
Nc1nc(Cl)c(N)c(NCC2(CO)CC2)n1 | CI | 0 |
Nc1nc(O)cc(NCC2(CO)CC2)n1 | CI | 0 |
N#Cc1c(N2CCCC2)nsc1Nc1ccccc1 | CI | 0 |
Br.CCOC(=O)c1c(N2CCCC2)nsc1Nc1ccccc1 | CI | 0 |
N#Cc1c(N2CCCC2)nsc1Nc1ccc(F)cc1 | CI | 0 |
CCOC(=O)c1c(N2CCCC2)nsc1Nc1ccc(F)cc1 | CI | 0 |
O=c1c2cc(-c3ccccc3)sc2nc2n1N=C(c1ccccc1)CS2 | CI | 0 |
O=c1c2cc(-c3ccccc3)sc2nc2n1N=C(c1ccc(Cl)cc1)CS2 | CI | 0 |
Cc1ccc(C2=Nn3c(nc4sc(-c5ccccc5)cc4c3=O)SC2)cc1 | CI | 0 |
COc1ccc(C2=Nn3c(nc4sc(-c5ccccc5)cc4c3=O)SC2)cc1 | CI | 0 |
O=C(Cn1c(=O)oc2ccc(C(=O)c3ccccc3Cl)cc21)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(Cn1c(=O)oc2ccc(C(=O)c3cccc(Cl)c3)cc21)c1ccccc1 | CI | 0 |
O=C(Cn1c(=O)oc2ccc(C(=O)c3ccc(F)cc3)cc21)c1ccccc1 | CI | 0 |
O=C(Cn1c(=O)oc2ccc(C(=O)c3ccc(F)cc3)cc21)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(C)(C)n1c(=O)n(C(=O)C(Cl)(Cl)Cl)n(C(=O)C(Cl)(Cl)Cl)c1=O | CI | 0 |
CCCC(=O)n1[nH]c(=O)n(C(C)(C)C)c1=O | CI | 0 |
CC(C)(C)n1c(=O)[nH]c(=O)n1C(C)(C)C | CI | 0 |
CC(C)(C)n1[nH]c(=O)n(C(C)(C)C)c1=O | CI | 0 |
Nc1ncnc2snnc12 | CI | 0 |
Nc1nc(S)nc2snnc12 | CI | 0 |
Nc1nc(O)nc2snnc12 | CI | 0 |
Nc1nc(N)c2nnsc2n1 | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nnc3c4ccccc4cnn23)c(S)cc1Cl | CA | 1 |
O=S(=O)(Nc1nnc2c3ccccc3cnn12)c1ccc(Cl)cc1S | CM | 1 |
O=S(=O)(Nc1nnc2c3ccccc3cnn12)c1ccc(F)cc1S | CM | 1 |
Cc1cc(Cl)cc(S)c1S(=O)(=O)Nc1nnc2c3ccccc3cnn12 | CM | 1 |
Brc1ccc(C2CC3(c4ccccc4)ON=C(c4ccccc4)N3c3ccccc3S2)cc1 | CI | 0 |
COc1ccc(C2CC3(c4ccccc4)ON=C(c4ccccc4)N3c3ccccc3S2)cc1 | CI | 0 |
Cc1ccc(C2CC3(c4ccccc4)ON=C(c4ccccc4)N3c3ccccc3S2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(C2CC3(c4ccccc4)ON=C(c4ccccc4)N3c3ccccc3S2)cc1 | CI | 0 |
COc1cc(C(c2ccc3c(c2)OCO3)N2C(=O)CCC2C(=O)O)cc(OC)c1OC | CI | 0 |
COc1ccc(C(c2ccc3c(c2)OCO3)N2C(=O)CCC2C(=O)O)cc1 | CI | 0 |
COC(=O)C1CCC(=O)N1C(c1ccc2c(c1)OCO2)c1cc(OC)c(OC)c(OC)c1 | CI | 0 |
COC(=O)C1CCC(=O)N1C(c1ccc(OC)cc1)c1ccc2c(c1)OCO2 | CI | 0 |
OC1CN=C2c3ccccc3C(O)(c3ccc(Cl)cc3)N2C1 | CI | 0 |
C=CCOc1cccc(C2(O)c3ccccc3C3=NCCCN32)c1.Cl | CI | 0 |
C=CCOc1ccccc1C1(O)c2ccccc2C2=NCCCN21.Cl | CI | 0 |
C=CCOc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1 | CI | 0 |
CCCCNC1CCC2(SCCS2)c2[nH]c3ccccc3c21 | CI | 0 |
COCCN(C(C)=O)C1CCC2(SCCS2)c2[nH]c3ccccc3c21 | CI | 0 |
COC(CN(C(C)=O)C1CCC2(SCCS2)c2[nH]c3ccccc3c21)OC | CI | 0 |
COCCNC1CCC2(SCCS2)c2[nH]c3ccccc3c21 | CI | 0 |
CC(C)Cn1cnc2c(Cl)nc3ccccc3c21 | CI | 0 |
CCN(CC)CCCNc1nc2ccccc2c2c1ncn2CC(C)C | CI | 0 |
CC(C)Cn1cnc2c(NCC(C)O)nc3ccccc3c21 | CI | 0 |
CCCCNc1nc2ccccc2c2c1ncn2CC(C)C | CI | 0 |
COc1ccc(-c2cc(-c3cc(C)cc(Cl)c3O)nc3nc(S)nc(S)c23)cc1 | CI | 0 |
Cc1cc(Cl)c(O)c(-c2cc(-c3cccc([N+](=O)[O-])c3)c3c(N)nc(S)nc3n2)c1 | CI | 0 |
COc1cc(-c2cc(-c3cc(C)cc(Cl)c3O)nc3ncnc(N)c23)ccc1O | CI | 0 |
Cc1cc(Cl)c(O)c(-c2cc(-c3ccc([N+](=O)[O-])cc3)c3c(N)nc(O)nc3n2)c1 | CI | 0 |
O=C(N=C1[Se]C(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1)c1ccccc1 | CI | 0 |
O=C(N=C1[Se]C(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(N=C1[Se]C(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccc(Cl)cc1)c1ccccc1 | CI | 0 |
COc1ccc(N=C2[Se]C(=NC(=O)c3ccccc3)N(c3ccc(OC)cc3)C2=Nc2ccc(OC)cc2)cc1 | CI | 0 |
S=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1 | CI | 0 |
CN(C)c1ccc(N2C(=S)SC(=Nc3ccccc3)C2=Nc2ccccc2)cc1 | CI | 0 |
CCOC(=O)c1ccc(N=C2SC(=S)N(c3ccc(F)cc3)C2=Nc2ccc(C(=O)OCC)cc2)cc1 | CI | 0 |
Fc1ccc(N2C(=S)SC(=Nc3ccccc3)C2=Nc2ccccc2)cc1 | CI | 0 |
CCOC(=O)c1c(SC(=O)c2ccc(OC)cc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | CI | 0 |
CCOC(=O)c1c(SC(=O)c2ccc(Cl)cc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | CI | 0 |
CCOC(=O)c1c(SC(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | CI | 0 |
CCOC(=O)c1c(SC(=O)c2cc(OC)c(OC)c(OC)c2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | CI | 0 |
N#CCSc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1 | CI | 0 |
CC(=O)CSc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1 | CI | 0 |
CCOC(=O)CC(=O)CSc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1 | CI | 0 |
O=c1c(-c2ccccc2)c(SCCO)n(-c2ccccc2)c(=S)n1-c1ccccc1 | CI | 0 |
S=C(NCCc1ccccn1)NN=Cc1ccccn1 | CI | 0 |
CN(CCc1ccccn1)C(=S)NN=Cc1ccccn1 | CI | 0 |
Cc1cccc(C=NNC(=S)NCCc2ccccn2)n1 | CI | 0 |
Cc1cccc(C=NNC(=S)N(C)CCc2ccccn2)n1 | CI | 0 |
COC(=O)c1ccccc1CC1Cc2cc3c(cc2C1=O)CCC3 | CI | 0 |
COC(=O)C1(Cc2ccccc2)Cc2cc3c(cc2C1=O)CCC3 | CI | 0 |
CCOC(=O)C1(Cc2ccccc2)Cc2cc3c(cc2C1=O)CCC3 | CI | 0 |
O=C(O)c1c2c(cc3c1CC(Cc1ccccc1)C3=O)CCC2 | CI | 0 |
O=C1c2cc3c(cc2CC12Cc1cc4c(cc1C2)CCC4)CCC3 | CI | 0 |
CC(=O)c1c2c(cc3c1CC1(Cc4cc5c(cc4C1=O)CCC5)C3)CCC2 | CI | 0 |
COC(=O)c1c2c(cc3c1CC1(Cc4cc5c(cc4C1=O)CCC5)C3)CCC2 | CI | 0 |
O=C(O)c1c2c(cc3c1CC1(Cc4cc5c(cc4C1=O)CCC5)C3)CCC2 | CI | 0 |
O=C1c2ccccc2CC12Cc1cc3c(cc1C2)CCC3 | CI | 0 |
COC(=O)c1c2c(cc3c1CC1(Cc4ccccc4C1=O)C3)CCC2 | CI | 0 |
CC(=O)c1c2c(cc3c1CC1(Cc4ccccc4C1=O)C3)CCC2 | CI | 0 |
O=C(O)c1c2c(cc3c1CC1(Cc4ccccc4C1=O)C3)CCC2 | CI | 0 |
O=C(O)c1ccccc1CC(Cc1ccc2c(c1)CCC2)C(=O)O | CI | 0 |
COC(=O)c1ccccc1CC(Cc1ccc2c(c1)CCC2)C(=O)OC | CI | 0 |
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