smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cccc(C(C)(C)C)c1NC(=O)CC1Sc2ccccc2NC1=O | CI | 0 |
CCOc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1 | CI | 0 |
CCc1cccc(C)c1NC(=O)CC1Sc2ccccc2NC1=O | CI | 0 |
Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)c(C)c1 | CI | 0 |
CCOc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O | CI | 0 |
Cc1cc2[nH]c3c(C#N)c(O)c(C)c(=O)n3c2cc1C | CI | 0 |
CCOC(=O)c1cc(C(=O)O)c(=O)n2c1[nH]c1ccccc12 | CI | 0 |
N#Cc1c(CC(=O)O)cc(=O)n2c1[nH]c1ccccc12 | CI | 0 |
COC(=O)Cc1cc(=O)n2c([nH]c3ccccc32)c1C#N | CI | 0 |
COC(=O)Cc1cc(=O)n2c3ccccc3n(C)c2c1C#N | CI | 0 |
Cc1c(CCO)c(=O)n2c([nH]c3ccccc32)c1C#N | CI | 0 |
Cc1c(CCCl)c(=O)n2c([nH]c3ccccc32)c1C#N | CI | 0 |
COCCc1c(C)c(C#N)c2n(C)c3ccccc3n2c1=O | CI | 0 |
N#Cc1c(O)cc(=O)n2c1[nH]c1ccccc12 | CI | 0 |
COc1cc(=O)n2c3ccccc3n(C)c2c1C#N | CI | 0 |
COC(=O)c1c(O)c(C#N)c2[nH]c3ccccc3n2c1=O | CI | 0 |
N#Cc1c(Cl)c(C=O)c(=O)n2c1[nH]c1ccccc12 | CI | 0 |
N#Cc1c(O)c(C=O)c(=O)n2c1[nH]c1ccccc12 | CI | 0 |
CCN(CC)C(=O)c1cc([N+](=O)[O-])c(=O)n2c1[nH]c1ccccc12 | CI | 0 |
CC(=O)OCc1cc(=O)n2c([nH]c3ccccc32)c1C#N | CI | 0 |
CCOC(=O)c1c(C)cc(=O)n2c1[nH]c1ccccc12 | CI | 0 |
CC1S(=O)(=O)OCCOS1(=O)=O | CI | 0 |
CC1COS(=O)(=O)CS(=O)(=O)O1 | CI | 0 |
CCC1COS(=O)(=O)CS(=O)(=O)O1 | CI | 0 |
CC1OS(=O)(=O)CS(=O)(=O)OC1C | CI | 0 |
CCC1S(=O)(=O)OCCOS1(=O)=O | CI | 0 |
CC1(C)S(=O)(=O)OCCOS1(=O)=O | CI | 0 |
CS(=O)(=O)C1S(=O)(=O)OCCOS1(=O)=O | CI | 0 |
CCOC(=O)C1S(=O)(=O)OCCOS1(=O)=O | CI | 0 |
O=S1(=O)OCCOS(=O)(=O)C1(Br)Br | CI | 0 |
O=S1(=O)OCCOS(=O)(=O)C1Br | CI | 0 |
O=S1(=O)OCCOS(=O)(=O)C1Cl | CI | 0 |
O=S1(=O)OCCOS(=O)(=O)C1(Cl)Cl | CI | 0 |
O=S1(=O)OCCOS(=O)(=O)C1(I)I | CI | 0 |
O=S1(=O)OCCOS(=O)(=O)C1I | CI | 0 |
N#CCCC1(CCC#N)S(=O)(=O)OCCOS1(=O)=O | CI | 0 |
C[Si](C)(OCCS(=O)(=O)O)C1S(=O)(=O)OCCOS1(=O)=O.[NaH] | CI | 0 |
O=C1C(=Cc2ccc(O)cc2)Oc2cc(O)ccc21 | CI | 0 |
O=C1C(=Cc2ccccc2)Oc2ccc(Cl)cc21 | CI | 0 |
CN(C)c1ccc(C=C2Oc3ccc(Cl)cc3C2=O)cc1 | CI | 0 |
O=C1C(=Cc2ccc(O)cc2)Oc2ccccc21 | CI | 0 |
O=C1C(=Cc2ccc(Cl)cc2)Oc2ccccc21 | CI | 0 |
COC(=O)c1ccc(C=C2Oc3ccccc3C2=O)cc1 | CI | 0 |
CN(C)c1ccc(C=C2Oc3ccccc3C2=O)cc1 | CI | 0 |
O=C1C(=Cc2ccccc2)Oc2cc(O)ccc21 | CI | 0 |
O=C1C(=Cc2ccc(Cl)cc2)Oc2cc(O)ccc21 | CI | 0 |
COC(=O)c1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 | CI | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc21 | CI | 0 |
CN(C)c1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 | CI | 0 |
CC(=O)Oc1ccc2c(c1)OC(=Cc1ccc(O)cc1)C2=O | CI | 0 |
COc1ccc(C=C2Oc3cc(OC(C)=O)ccc3C2=O)cc1 | CI | 0 |
CC(=O)Oc1ccc2c(c1)OC(=Cc1ccc(N(C)C)cc1)C2=O | CI | 0 |
Cc1cc(Cl)c2c(c1)C(=O)C(=Cc1ccc(Cl)cc1)O2 | CI | 0 |
CC(=NNC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccccn1 | CI | 0 |
CC(=NNC(=S)Nc1ccc(C(=O)O)cc1)c1ccccn1 | CI | 0 |
Cc1cccc(C=NNC(=S)Nc2ccccc2)n1 | CI | 0 |
COc1ccccc1NC(=S)NN=C(C)c1ccccn1 | CI | 0 |
COc1ccccc1NC(=S)NN=Cc1ccccn1 | CI | 0 |
COc1ccc(NC(=S)NN=C(C)c2ccccn2)cc1 | CI | 0 |
COc1ccc(NC(=S)NN=Cc2ccccn2)cc1 | CI | 0 |
CC(=NNC(=S)Nc1ccccc1C)c1ccccn1 | CI | 0 |
CC(=NNC(=S)Nc1ccccc1Cl)c1ccccn1 | CI | 0 |
CC(=NNC(=S)Nc1ccc(C)cc1)c1ccccn1 | CI | 0 |
CC(=NNC(=S)Nc1cccc(Cl)c1)c1ccccn1 | CI | 0 |
CC(=NNC(=S)Nc1cccc(C)c1)c1ccccn1 | CI | 0 |
COc1ccccc1NC(=S)NN=Cc1cccc(C)n1 | CI | 0 |
COc1ccc(NC(=S)NN=Cc2cccc(C)n2)cc1 | CI | 0 |
Cc1cccc(C=NNC(=S)Nc2ccc(Cl)cc2)n1 | CI | 0 |
S=C(NN=Cc1ccccn1)Nc1ccc(Cl)cc1 | CI | 0 |
NC(=S)NN=Cc1cc(=O)c2cc(Cl)ccc2o1 | CI | 0 |
COc1ccc2c(=O)c(S)coc2c1 | CI | 0 |
CC(=O)Oc1ccc2c(=O)c(C(C)=O)coc2c1 | CI | 0 |
CCOC(=O)COc1cccc2occc(=O)c12 | CI | 0 |
CCCCCCCCCCCCCCCc1cc(=O)c2c(O)cc(O)cc2o1 | CI | 0 |
CCCCCCCCCc1cc(=O)c2c(O)cccc2o1 | CI | 0 |
CCCCCCCCCCCc1cc(=O)c2c(O)cccc2o1 | CI | 0 |
CCCCCCCCCc1cc(=O)c2ccc(O)cc2o1 | CI | 0 |
Cc1oc2ccccc2c(=O)c1C | CI | 0 |
Cc1cc(=O)c2ccccc2o1 | CI | 0 |
COc1ccc2oc(OC)c(CC=C(C)C)c(=O)c2c1C | CI | 0 |
C=CC(C)(C)c1c(OC)oc2ccc(OC)c(C)c2c1=O | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1coc2cc(C)cc(C)c2c1=O | CI | 0 |
CCOC(=O)C(C#N)=Cc1coc2cc(C)cc(C)c2c1=O | CI | 0 |
Cc1oc2cc(O)cc(O)c2c(=O)c1C | CI | 0 |
CCCCCCCCCc1cc(=O)c2c(O)cc(O)cc2o1 | CI | 0 |
CN(C)CC(=O)C1C(=O)N(C)c2ccccc21 | CI | 0 |
CCOC(=O)CC1(CC(=O)OCC)C(=O)N(C)c2ccccc21 | CI | 0 |
CCC1C(=O)N(C)c2ccccc21 | CI | 0 |
CN1C(=O)Cc2ccccc21 | CI | 0 |
CCOC(=O)CN1C(=O)Cc2ccccc21 | CI | 0 |
CSC1(CC(=O)N(C)C)C(=O)Nc2ccccc21 | CI | 0 |
CN1C(=O)C(C)(O)c2ccccc21 | CI | 0 |
COc1ccc2c(c1)C(CCN)C(=O)N2.Cl | CI | 0 |
CCOC(=O)C(=O)C1C(=O)Nc2ccccc21 | CI | 0 |
CC(=O)CC1(O)C(=O)Nc2ccccc21 | CI | 0 |
CC(CC1(O)C(=O)Nc2ccccc21)=NO | CI | 0 |
CN1C(=O)C(CCO)(C(C)(C)C)c2ccccc21 | CI | 0 |
CN1C(=O)C(CC=O)(C(C)(C)C)c2ccccc21 | CI | 0 |
COC(CC1(C=CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)N(COCC[Si](C)(C)C)c2ccccc21)OC | CI | 0 |
C=CC(C)(C)C1(CC(OC)OC)C(=O)N(C)c2ccccc21 | CI | 0 |
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