smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=[N+]([O-])c1ccc(C2=Nc3ccccc3N=C(c3ccccc3O)C2)cc1 | CI | 0 |
COc1ccccc1C1=Nc2ccccc2N=C(c2ccccc2O)C1 | CI | 0 |
c1ccc(C2=Nc3ccccc3N=C(c3ccccc3)C2)cc1 | CI | 0 |
COCCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C | CI | 0 |
CC(C)OC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C | CI | 0 |
COC(=O)C1=C(O)c2ccc(Cl)cc2S(=O)(=O)N1C | CI | 0 |
CCN(CC)c1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | CI | 0 |
CCN(CC)c1cc2oc(=O)cc(C)c2cc1NC(=O)c1ccccc1 | CI | 0 |
CCN(CC)c1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc(N)cc(N)c1 | CI | 0 |
Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 | CI | 0 |
O=C(O)c1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C(=O)O)c8c1c2c(c34)c(c65)c78 | CI | 0 |
Cc1c(CSCC(=O)O)c(O)c2c(=O)c3c(O)c(CSCC(=O)O)c(O)c4c5c(O)c(CSCC(=O)O)c(O)c6c(=O)c7c(O)c(CSCC(=O)O)c(C)c8c1c2c(c34)c(c78)c65 | CI | 0 |
Cl[Sn](Cl)(c1ccccc1)c1ccccc1 | CI | 0 |
OCC(O)CCC[Sn](Br)(c1ccccc1)c1ccccc1 | CI | 0 |
CCOP(=O)(CP(=O)(OCC)OCC)OCC.Cl[Sn](Cl)(c1ccccc1)c1ccccc1 | CI | 0 |
CC(C)OC=C1CCc2ccccc2C1=O | CI | 0 |
C=C1CCc2ccccc2C1=O | CI | 0 |
CN(C)C=C1CCc2ccc([N+](=O)[O-])cc2C1=O | CI | 0 |
O=C(O)c1cc2ccccc2c(=O)s1 | CI | 0 |
COC(=O)c1cc2ccccc2c(=O)s1 | CI | 0 |
O=c1sccc2ccccc12 | CI | 0 |
O=C1CS(=O)(=O)CN1N1CS(=O)(=O)CC1=O | CI | 0 |
CC1N(N2C(=O)CS(=O)(=O)C2C)C(=O)CS1(=O)=O | CI | 0 |
CC(C)C1N(N2C(=O)CS(=O)(=O)C2C(C)C)C(=O)CS1(=O)=O | CI | 0 |
CCOC(=O)c1c(C)c(C(C)=O)c2ccccn12 | CI | 0 |
CCOC(=O)c1c(C)c(N=O)c2ccccn12 | CI | 0 |
Cc1cc2ccc([N+](=O)[O-])cn2c1 | CI | 0 |
C1=CN2C(c3ccccc3)=NON(c3ncccn3)C2N=C1 | CI | 0 |
Clc1ccc(C2=NON(c3ncccn3)C3N=CC=CN23)cc1 | CI | 0 |
O=[N+]([O-])c1cccc(C2=NON(c3ncccn3)C3N=CC=CN23)c1 | CI | 0 |
CC1=CC2OC(=O)C3(C)C2C(CC2(C)OC1=CC2=O)OC3(O)C(C)C | CI | 0 |
CCC(C)C1(O)OC2CC3(C)OC(=CC3=O)C(C)=CC3OC(=O)C1(C)C32 | CI | 0 |
C=C(C)C1(O)OC2CC3(C)OC(=CC3=O)C(C)=CC3OC(=O)C1(C)C32 | CI | 0 |
O=C1Nc2ccccc2C1=c1sc2nc3ccccc3n2c1=O | CI | 0 |
CN1C(=O)C(=c2sc3nc4ccccc4n3c2=O)c2ccccc21 | CI | 0 |
O=C1Nc2ccc(Br)cc2C1=c1sc2nc3ccccc3n2c1=O | CI | 0 |
O=C(NCCCCNCCCNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(C)(C)OC(=O)N(CCCCNC(=O)c1ccccc1)CCCNC(=O)c1ccccc1 | CI | 0 |
O=C(NCCCCNCCCNC(=O)c1ccccc1)c1ccccc1 | CI | 0 |
CNC(=O)SC1=Nc2cc(Cl)ccc2S(=O)(O)=N1 | CM | 1 |
CNC(=S)SC1=Nc2ccccc2S(=O)(O)=N1 | CI | 0 |
CC1=Nc2ccccc2S(=O)(O)=N1 | CI | 0 |
O=S(=O)(O)c1ccc(OCCCCCCCCCCOc2ccc(S(=O)(=O)O)cc2)cc1 | CI | 0 |
CCCNC(C#N)c1ccc(OCCCCCCCCCCOc2ccc(C(C#N)NCCC)cc2)cc1 | CI | 0 |
N#CC(N)c1ccc(OCCCCCCCCCCOc2ccc(C(N)C#N)cc2)cc1 | CI | 0 |
COc1ccc(C(c2c(O)c3ccccc3oc2=O)N2CCCC2)c(OC)c1 | CI | 0 |
COc1ccc(C(c2c(O)c3ccccc3oc2=O)N2CCCC2)cc1 | CI | 0 |
COc1cc(C(c2c(O)c3ccccc3oc2=O)N2CCCC2)cc(OC)c1OC | CI | 0 |
CN1c2ccccc2S(=O)(=O)n2c(COc3ccccc3)nnc21 | CI | 0 |
CN1c2ccccc2S(=O)(=O)n2c(COc3ccc(Cl)cc3)nnc21 | CI | 0 |
Cc1cc(OCc2nnc3n2S(=O)(=O)c2ccccc2N3C)ccc1Cl | CI | 0 |
COC(=O)c1c(COC(=O)NC(C)C)c2n(c1C)CS(=O)(=O)C2 | CI | 0 |
Cc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c2n1CS(=O)(=O)C2 | CI | 0 |
CNC(=O)OCc1c(COC(=O)NC)c2n(c1C)CS(=O)(=O)C2 | CI | 0 |
O=[N+]([O-])c1ccc2c(c1)N=C1OC(c3ccccc3)C(O)=C1N2 | CI | 0 |
Cc1cc2c(cc1C)NC1=C(O)C(c3ccccc3C)OC1=N2 | CI | 0 |
COc1ccccc1C1OC2=Nc3ccccc3NC2=C1O | CI | 0 |
S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3ccccc3)C(=Nc3ccccc3S2)N1c1ccccn1 | CI | 0 |
S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3ccccc3Cl)C(=Nc3ccccc3S2)N1c1ccccn1 | CI | 0 |
S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3cc(Cl)ccc3Cl)C(=Nc3ccccc3S2)N1c1ccccn1 | CI | 0 |
CN(C)c1ccc(C(c2cc3c(cc2O)OCO3)N2CCOCC2)cc1 | CI | 0 |
COc1ccc(C(c2cc3c(cc2O)OCO3)N2CCOCC2)c(OC)c1 | CI | 0 |
Oc1ccccc1C(c1cc2c(cc1O)OCO2)N1CCOCC1 | CI | 0 |
Nc1ccc(CCCCc2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1 | CI | 0 |
Cc1cc(C(O)CCCc2ccccc2)cc(C)c1O | CI | 0 |
CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 | CI | 0 |
O=C1CSC(c2ccccc2Cl)N1N1C(=O)CSC1c1ccccc1Cl | CI | 0 |
O=C1CSC(c2cccc(Cl)c2)N1N1C(=O)CSC1c1cccc(Cl)c1 | CI | 0 |
O=C1CSC(c2ccc(Cl)cc2)N1N1C(=O)CSC1c1ccc(Cl)cc1 | CI | 0 |
Cc1c(O)c2ccccc2c2c1sc(NCCCN(CCO)CCO)[n+]2C | CI | 0 |
Cc1c(O)c2ccccc2c2c1sc(NCCO)[n+]2C | CI | 0 |
Cc1sc2ccc3ccccc3c2[n+]1C | CI | 0 |
c1ccc2c(c1)[nH]c1c2nc2sccn21 | CI | 0 |
Cl.c1ccc2c(c1)[nH]c1c2nc2sccn21 | CI | 0 |
Clc1ccc2c(c1)[nH]c1c2nc2sccn21 | CI | 0 |
C=C1C(=O)C23CC1C(O)C(OC(C)=O)C2C1(C)C(OC(C)=O)CC(OC(C)=O)C(C)(C)C1CC3OC(C)=O | CI | 0 |
C=C1C(=O)C23C(O)CC4C(C)(C)CCCC4(COC(C)=O)C2C(O)CC1C3O | CI | 0 |
C=C1C(=O)C23C(O)CC4C(C)(C)CCC(O)C4(COC(C)=O)C2CCC1C3O | CI | 0 |
OCCN1CCOC(O)(c2cccc(C(F)(F)F)c2)C1 | CI | 0 |
CC(=O)OCCN1CCOC(O)(c2cccc(C(F)(F)F)c2)C1 | CI | 0 |
CC(C)N1CCOC(c2ccc(O)c(O)c2)C1.Cl | CI | 0 |
CCNCC.C[c-]1c(=O)n(O)c2ccccc2[n+]1=O | CI | 0 |
COCC(O)COn1c(=O)[c-](C#N)[n+](=O)c2ccccc21 | CI | 0 |
N#C[c-]1c(=O)n(O)c2ccccc2[n+]1=O | CI | 0 |
C(=NNc1nnc2c(n1)[nH]c1ccccc12)c1cccnc1 | CI | 0 |
Brc1ccc2[nH]c3nc(NN=Cc4cccnc4)nnc3c2c1 | CI | 0 |
Cn1c2ccccc2c2nnc(NN=Cc3cccnc3)nc21 | CI | 0 |
CC(=O)O.Nc1nc(O)nc2nc3c(nc12)-c1cccc2cccc-3c12 | CI | 0 |
CN(C)C=O.Oc1nc(O)c2nc3c(nc2n1)-c1cccc2cccc-3c12 | CI | 0 |
CC(=O)O.Nc1nc(O)nc2nc3c(nc12)-c1cccc2cccc-3c12.O=S(=O)(O)O | CI | 0 |
CC(C)=CCc1cc2c(cc1O)OCC1c3cc4c(cc3OC21)OCO4 | CI | 0 |
Oc1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 | CI | 0 |
COc1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 | CI | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1ccccn1 | CI | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1cccnc1 | CI | 0 |
Cc1ccc(S(=O)(=O)O)cc1.Cc1cccc(C=NNC(=N)NO)n1 | CI | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N2CCOCC2)C(O)C(C)O1 | CI | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N2CCOCC2C#N)C(O)C(C)O1 | CI | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(O)CO)CC3OC1CC(N2CCOCC2)C(O)C(C)O1.Cl | CI | 0 |
CCOC(=O)c1ccc2c(O)nnc(CO)c2c1 | CI | 0 |
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