smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCOC1OC(=O)C2C(c3ccc(Cl)cc3)=NOC12 | CI | 0 |
CCOC1OC(=O)C2C(c3ccc(F)cc3)=NOC12 | CI | 0 |
CCOC1OC(=O)C2C(c3ccccc3Cl)=NOC12 | CI | 0 |
CCOC1OC(=O)C2C(c3ccc(Cl)cc3Cl)=NOC12 | CI | 0 |
CCOC1OC(=O)C2C(c3ccc([N+](=O)[O-])cc3)=NOC12 | CI | 0 |
O=c1c(=Cc2cccc([N+](=O)[O-])c2)sc2nc3ccccc3n12 | CI | 0 |
O=c1c(=Cc2ccc(Cl)cc2Cl)sc2nc3ccccc3n12 | CI | 0 |
CN(C)c1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1 | CI | 0 |
O=c1c(=Cc2ccccc2[N+](=O)[O-])sc2nc3ccccc3n12 | CI | 0 |
O=c1c(=Cc2ccccc2F)sc2nc3ccccc3n12 | CI | 0 |
O=c1c(=Cc2ccccc2O)sc2nc3ccccc3n12 | CI | 0 |
COc1ccc(Br)c(CCC(CO)C2=CCC3(CC2)OCCO3)c1 | CI | 0 |
COC(=O)C(CCc1cc(OC)ccc1I)C1=CCC2(CC1)OCCO2 | CI | 0 |
COc1ccc(I)c(CCC(CO)C2=CCC3(CC2)OCCO3)c1 | CI | 0 |
COc1ccc(I)c(CCC(C(=O)O)C2=CCC3(CC2)OCCO3)c1.[LiH] | CI | 0 |
OCC(CCc1ccccc1I)C1=CCC2(CC1)OCCO2 | CI | 0 |
COC(=O)C(CCc1ccccc1I)C1=CCC2(CC1)OCCO2 | CI | 0 |
c1ccc(-c2nnc(-c3nn(-c4ccccc4)c4nc5ccccc5nc34)o2)cc1 | CI | 0 |
Cc1ccc(-c2nnc(-c3nn(-c4ccccc4)c4nc5ccccc5nc34)o2)cc1 | CI | 0 |
Cc1cccc(-c2nnc(-c3nn(-c4ccccc4)c4nc5ccccc5nc34)o2)c1 | CI | 0 |
Clc1ccc(-c2nnc(-c3nn(-c4ccccc4)c4nc5ccccc5nc34)o2)cc1 | CI | 0 |
Clc1cccc(-c2nnc(-c3nn(-c4ccccc4)c4nc5ccccc5nc34)o2)c1 | CI | 0 |
Brc1ccc(-c2nnc(-c3nn(-c4ccccc4)c4nc5ccccc5nc34)o2)cc1 | CI | 0 |
Cc1cc2nc3c(C(OC4OC(CO)C(O)C(O)C4O)C(O)CO)nn(-c4ccc(F)cc4)c3nc2cc1C | CI | 0 |
Cc1ccc(-n2nc(C(OC3OC(CO)C(O)C(O)C3O)C(O)CO)c3nc4cc(C)c(C)cc4nc32)cc1 | CI | 0 |
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)c1nn(-c2ccc(Cl)cc2)c2nc3cc(Cl)c(Cl)cc3nc12 | CI | 0 |
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)c1nn(-c2ccc(Cl)cc2)c2nc3cc(Cl)ccc3nc12 | CI | 0 |
Cc1cc2nc3c(C(OC4OC(CO)C(O)C(O)C4O)C(O)CO)nn(-c4ccccc4)c3nc2cc1C | CI | 0 |
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)c1nn(-c2ccccc2)c2nc3cc(Cl)ccc3nc12 | CI | 0 |
CCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(NC(=O)OCc2ccccc2)C(O)C1O | CI | 0 |
CCCCCCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(NC(=O)OCc2ccccc2)C(O)C1O | CI | 0 |
CCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(NC(=O)OCc2ccccc2)C(OC(=O)CCCCCCC)C1O | CI | 0 |
CCCCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(NC(=O)OCc2ccccc2)C(OC(=O)CCCCCCCCC)C1O | CI | 0 |
CCCCCCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(NC(=O)OCc2ccccc2)C(OC(=O)CCCCCCCCCCC)C1O | CI | 0 |
CCCCCCCCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(NC(=O)OCc2ccccc2)C(OC(=O)CCCCCCCCCCCCC)C1O | CI | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nc2ccccc2[nH]1 | CI | 0 |
Cc1ccc2[nH]c(Sc3c([N+](=O)[O-])ncn3C)nc2c1 | CI | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CI | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nc2cc(F)c(Cl)cc2[nH]1 | CI | 0 |
COc1cc2nc(Sc3c([N+](=O)[O-])ncn3C)[nH]c2cc1OC | CI | 0 |
COc1ccc(OC)c2[nH]c(Sc3c([N+](=O)[O-])ncn3C)nc12 | CI | 0 |
Cc1c(C(=O)CC(=NNC(=O)C[N+](C)(C)C)C(=O)Nc2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-].[Cl-] | CI | 0 |
COc1ccc2c(c1)[n+]([O-])c(C(=O)CC(=NNC(=O)C[N+](C)(C)C)C(=O)Nc1cc(Cl)ccc1Cl)c(C)[n+]2[O-].[Cl-] | CI | 0 |
COc1ccc2c(c1)[n+]([O-])c(C(=O)CC(=NNC(=O)C[N+](C)(C)C)C(=O)Nc1cccc(C)c1C)c(C)[n+]2[O-].[Cl-] | CI | 0 |
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=NNC(=S)NN)C(=O)Nc1cccc(C(F)(F)F)c1)c[n+]2[O-] | CI | 0 |
Cc1c(C(=O)CC(=NO)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=NNC(=O)CC#N)C(=O)Nc1ccccc1C(F)(F)F)c(C)[n+]2[O-] | CI | 0 |
CN(C)CCC(C=Cc1ccccc1)=NNc1ccccc1.Cl | CI | 0 |
CN(C)CCC(C=Cc1ccccc1)=NNc1ccc(Cl)c(Cl)c1.Cl | CI | 0 |
CN(C)CCC(C=Cc1ccccc1)=NNc1ccc(Cl)cc1Cl.Cl | CI | 0 |
CN(C)CCC(C=Cc1ccccc1)=NNc1c(F)c(F)c(F)c(F)c1F.Cl | CI | 0 |
CN(C)CC(C)(C)C(C=Cc1ccccc1)=NNc1ccccc1.Cl | CI | 0 |
CN(C)CCC(C=Cc1ccccc1)=NNc1ccc(Cl)cc1.Cl | CI | 0 |
CN(N=Cc1cccc2cccnc12)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CN(N=Cc1cccc2cccnc12)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CN(N=Cc1cccc2cccnc12)c1ccccc1 | CI | 0 |
CN(N=Cc1cccc2cccnc12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])c1ccc(Cl)cc1NN=Cc1cccc2cccnc12 | CI | 0 |
CN(N=Cc1cccc2cccnc12)c1ccc(Cl)cc1[N+](=O)[O-] | CI | 0 |
CN(N=Cc1ccnc2ccccc12)c1ccccc1 | CI | 0 |
CN(N=Cc1ccnc2ccccc12)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CN(N=Cc1ccnc2ccccc12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CN(N=Cc1ccnc2ccccc12)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])c1ccc(Cl)cc1NN=Cc1ccnc2ccccc12 | CI | 0 |
CN(N=Cc1ccnc2ccccc12)c1ccc(Cl)cc1[N+](=O)[O-] | CI | 0 |
O=C(ON=C1CCCC1=Cc1ccccc1)c1ccc(Cl)c(Cl)c1 | CI | 0 |
O=C(ON=C1CCCC1=Cc1ccccc1)c1ccc(Cl)cc1 | CI | 0 |
O=C(ON=C1CCCC1=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(ON=C1CCCC1=Cc1ccccc1)c1ccccc1 | CI | 0 |
Cc1ccc(C(=O)ON=C2CCCC2=Cc2ccccc2)cc1 | CI | 0 |
COc1ccc(C(=O)ON=C2CCCC2=Cc2ccccc2)cc1 | CI | 0 |
COc1ccc2c3c([nH]c2c1[N+](=O)[O-])C(C)N(Cc1ccccc1)CC3 | CI | 0 |
COc1ccc2c3c([nH]c2c1[N+](=O)[O-])C(C)N(Cc1ccc([N+](=O)[O-])cc1)CC3 | CI | 0 |
O=C(O)CCC1c2[nH]c3ccccc3c2CCN1Cc1ccccc1 | CI | 0 |
COC(=O)C1Cc2c(n(C)c3ccccc23)C(CCC(=O)O)N1Cc1ccccc1 | CI | 0 |
CCOC(=O)CC1(C(=O)OCC)c2[nH]c3ccccc3c2CCN1Cc1ccccc1 | CI | 0 |
C=CCC(C(=O)OC)C1(C(=O)OC)c2[nH]c3ccccc3c2CCN1Cc1ccccc1 | CI | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2cccc(C)c2O1 | CI | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2ccc(C)cc2O1 | CI | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2ccc(N)cc2O1 | CI | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2cc(I)cc(I)c2O1 | CI | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2cccc(OC)c2O1 | CI | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2cc(C)ccc2O1 | CI | 0 |
C=C1C(OC(=O)CC(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C1CC1CC(OC(C)=O)C(C)=C(C(OC(C)=O)C2OC(C)=O)C1(C)C | CI | 0 |
C=C1C(OC(=O)C(O)C(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C1CC1CC(OC(C)=O)C(C)=C(C(OC(C)=O)C2OC(C)=O)C1(C)C | CI | 0 |
C=C1C(OC(=O)C(O)C(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(OC(C)=O)CC(C(OC(C)=O)C12)C3(C)C | CI | 0 |
C=C1C(OC(=O)C(OC(C)=O)C(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(OC(C)=O)CC(C(OC(C)=O)C12)C3(C)C | CI | 0 |
C=C1C(OC(=O)CC(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(OC(C)=O)CC(C(O)C12)C3(C)C | CI | 0 |
C=C1C(OC(=O)C(OC(C)=O)C(c2ccccc2)N(C)C)CC(O)C2(C)C1CC1CC(OC(C)=O)C(C)=C(C(OC(C)=O)C2O)C1(C)C | CI | 0 |
O=C(O)C(=O)O.O=c1c2ccccc2nc(-c2ccccc2)n1NCC1(O)OCC(O)C(O)C1O | CI | 0 |
O=C(O)C(=O)O.O=c1c2ccccc2nc(-c2ccccc2Cl)n1NCC1(O)OCC(O)C(O)C1O | CI | 0 |
O=C(O)C(=O)O.O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NCC1(O)OCC(O)C(O)C1O | CI | 0 |
Cc1ccc(-c2nc3ccccc3c(=O)n2NCC2(O)OCC(O)C(O)C2O)cc1.O=C(O)C(=O)O | CI | 0 |
O=C(O)C(=O)O.O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1NCC1(O)OCC(O)C(O)C1O | CI | 0 |
O=C(O)C(=O)O.O=c1c2cc(Br)ccc2nc(-c2ccccc2Cl)n1NCC1(O)OCC(O)C(O)C1O | CI | 0 |
O=c1c2ccccc2nc(-c2ccccc2)n1NC1OC(CO)C(O)C(O)C1O | CI | 0 |
O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC1OC(CO)C(O)C(O)C1O | CI | 0 |
O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NC1OC(CO)C(O)C(O)C1O | CI | 0 |
Cc1ccc(-c2nc3ccccc3c(=O)n2NC2OC(CO)C(O)C(O)C2O)cc1 | CI | 0 |
O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1NC1OC(CO)C(O)C(O)C1O | CI | 0 |
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