smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCOc1ccccc1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=O)C1=O | CI | 0 |
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C(=O)C1c1nc2ccccc2s1 | CI | 0 |
CC1=C(C(=O)CC(=O)C(=O)Nc2ccccc2C(F)(F)F)Sc2ccccc2N1 | CI | 0 |
CC1=C(C(=O)CC(=O)C(=O)Nc2cccc(C)c2C)Sc2ccccc2N1 | CI | 0 |
CC1=C(C(=O)CC(=O)C(=O)Nc2cc(C)ccc2C)Sc2ccccc2N1 | CI | 0 |
CC1=C(C(=O)CC(=O)C(=O)Nc2cccc(Cl)c2C)Sc2ccccc2N1 | CI | 0 |
CC1=C(C(=O)CC(=O)C(=O)Nc2ccc(Cl)cc2C)Sc2ccccc2N1 | CI | 0 |
CCOc1ccccc1NC(=O)C(=O)CC(=O)C1=C(C)Nc2ccccc2S1 | CI | 0 |
O=C(CC(=O)C1=CNc2ccccc2S1)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
CC1=C(C(=O)CC(=O)C(=O)Nc2ccccc2)Sc2ccccc2N1 | CI | 0 |
CCOc1ccc(NC(=O)C(=O)CC(=O)C2=C(C)Nc3ccccc3S2)cc1 | CI | 0 |
CC1=C(C(=O)CC(=O)C(=O)Nc2ccc(C)c(C)c2)Sc2ccccc2N1 | CI | 0 |
CC1=C(C(=O)CC(=O)C(=O)Nc2ccccc2C)Sc2ccccc2N1 | CI | 0 |
O=C1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C(=O)C1c1nc2ccccc2o1 | CI | 0 |
Cc1cc(Cl)ccc1N1C(=O)C(=O)C(c2nc3ccccc3o2)C(=O)C1=O | CI | 0 |
Cc1ccc(C)c(N2C(=O)C(=O)C(c3nc4ccccc4o3)C(=O)C2=O)c1 | CI | 0 |
CC(C)c1cccc(C(C)C)c1N1C(=O)C(=O)C(c2nc3ccccc3o2)C(=O)C1=O | CI | 0 |
O=C1C(=O)N(c2ccc(Cl)cc2)C(=O)C(=O)C1c1nc2ccccc2o1 | CI | 0 |
CCOc1ccccc1N1C(=O)C(=O)C(c2nc3ccccc3o2)C(=O)C1=O | CI | 0 |
O=C1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)C1c1nc2ccccc2o1 | CI | 0 |
CCc1cccc(C)c1N1C(=O)C(=O)C(c2nc3ccccc3o2)C(=O)C1=O | CI | 0 |
O=C1C(=O)N(c2cc(Cl)ccc2Cl)C(=O)C(=O)C1c1nc2ccccc2o1 | CI | 0 |
N#CC1(c2nc3ccccc3o2)C(=O)C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=O | CI | 0 |
Cc1cccc(C(C)C)c1N1C(=O)C(=O)C(c2nc3ccccc3o2)C(=O)C1=O | CI | 0 |
O=C1C(Cl)=C(Cl)C(=O)N1c1cccc(C(F)(F)F)c1 | CI | 0 |
Cc1cccc(N2C(=O)C(Cl)=C(Cl)C2=O)c1 | CI | 0 |
Cc1c(Cl)cccc1N1C(=O)C(Cl)=C(Cl)C1=O | CI | 0 |
Cc1ccc(N2C(=O)C(Cl)=C(Cl)C2=O)cc1 | CI | 0 |
O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(Cl)c(Cl)c1Cl | CI | 0 |
O=C1C(Cl)=C(Cl)C(=O)N1c1ccccc1Cl | CI | 0 |
O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(F)cc1 | CI | 0 |
O=C1C(Cl)=C(Cl)C(=O)N1c1c(F)c(F)c(F)c(F)c1F | CI | 0 |
C#Cc1ccccc1N1C(=O)C=CC1=O | CI | 0 |
Nc1ccccc1N1C(=O)C(Cl)=C(Cl)C1=O | CI | 0 |
Nc1cc(Cl)ccc1N1C(=O)C=CC1=O | CI | 0 |
OC1CN2CCC(O)C2C(O)C1O | CM | 1 |
CC(=O)OC1CN2CCC(O)C2C(O)C1O | CM | 1 |
CCCC(=O)OC1CN2CCC(O)C2C(O)C1O | CI | 0 |
CCCCCCCCCC(=O)OC1CN2CCC(O)C2C(O)C1O | CI | 0 |
CCCCCC(=O)OC1CN2CCC(O)C2C(O)C1O | CI | 0 |
OC1CCN2CCC(O)C2C1O | CI | 0 |
CCC1CCC2CCCC(C)N12 | CI | 0 |
CCCCCCC1CCC2CCCC(C)N12 | CI | 0 |
Cl.OC1CN2CCCC(O)C2C1O | CI | 0 |
CCC1CC(O)C2C(O)C(O)CN2C1 | CI | 0 |
CCCCC1CCN2CC(O)C(O)C2C1O | CI | 0 |
CCC1=C(c2cccc(OC(C)=O)c2)C(C)c2ccc(OC(C)=O)cc21 | CI | 0 |
COc1cc2c(cc1OC)C(Cl)C(c1ccc(Cl)c(Cl)c1)=C2Cl | CI | 0 |
COc1ccc(C2=C(Cl)c3cc(OC)c(OC)cc3C2Cl)cc1 | CI | 0 |
COc1cc2c(cc1OC)C(Cl)C(c1ccc(Br)cc1)=C2Cl | CI | 0 |
COc1cc2c(cc1OC)C(Cl)C(c1ccc(F)cc1)=C2Cl | CI | 0 |
COc1cc2c(cc1OC)C(Cl)C(c1cc(OC)c(OC)c(OC)c1)=C2Cl | CI | 0 |
CCOc1ccc(C2=C(Cl)c3cc(OC)c(OC)cc3C2Cl)cc1 | CI | 0 |
COc1cc2c(cc1OC)C(Cl)C(c1ccc(Cl)cc1)=C2Cl | CI | 0 |
COc1cc2c(cc1OC)C(N(C)C)C(c1ccccc1)=C2Cl | CI | 0 |
COc1ccc(C2=C(Cl)c3cc(OC)c(OC)cc3C2OC)cc1OC | CI | 0 |
COc1ccc(C2=C(Cl)c3cc(OC)c(OC)cc3C2)cc1OC | CI | 0 |
CCOc1cc2c(cc1C(C)c1ccc(OC)cc1)OCO2 | CI | 0 |
CCOc1cc2c(cc1Cc1ccc(OC)cc1)OCO2 | CI | 0 |
COc1ccc(C(C)c2cc3c(cc2OC)OCO3)cc1 | CI | 0 |
C=CCOc1cc2c(cc1C(C)c1ccc(OC)cc1)OCO2 | CI | 0 |
COc1cc(C(C)c2cc3c(cc2OCCO)OCO3)cc(OC)c1OC | CI | 0 |
CCOc1ccc(C(C)c2cc3c(cc2OC)OCO3)cc1 | CI | 0 |
COc1ccc(C(C)(C)c2cc3c(cc2OC)OCO3)cc1 | CI | 0 |
COc1cc(C(O)c2ccc3c(c2)OCO3)cc(OC)c1OC | CI | 0 |
COc1ccc(C(O)c2ccc3c(c2)OCO3)cc1 | CI | 0 |
COc1cc(Cc2cc3c(c(C(=O)O)c2Br)OCO3)cc(OC)c1OC | CI | 0 |
COc1cc(C(O)(CC#N)c2cc3c(cc2Br)OCO3)cc(OC)c1OC | CI | 0 |
O=[N+]([O-])c1cccc(C2CC(c3ccccc3)=Nc3ccccc3S2)c1 | CI | 0 |
COc1ccccc1C1CC(c2ccccc2)=Nc2ccccc2S1 | CI | 0 |
COc1ccc(C2CC(c3ccccc3)=Nc3ccccc3S2)cc1 | CI | 0 |
COc1ccc(C2=Nc3ccccc3SC(c3ccc(OC)cc3)C2)cc1 | CI | 0 |
COc1ccc(C2CC(c3ccccc3)=Nc3ccccc3S2)cc1OC | CI | 0 |
Cc1ccc(C2=Nc3ccccc3SC(c3cccc([N+](=O)[O-])c3)C2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=Nc3ccccc3S2)cc1 | CI | 0 |
Nc1ccc(C2=Nc3ccccc3SC(c3ccccc3O)C2)cc1 | CI | 0 |
Cc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=Nc3ccccc3S2)cc1 | CI | 0 |
Clc1ccc(C2=Nc3ccccc3SC(c3ccc(Cl)c(Cl)c3)C2)c(Cl)c1 | CI | 0 |
O=[N+]([O-])c1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1 | CI | 0 |
O=C(C=Cc1cccc2ccccc12)c1ccccc1[N+](=O)[O-] | CI | 0 |
O=C(C=Cc1cccc2ccccc12)c1ccc(Cl)cc1Cl | CI | 0 |
O=C(C=Cc1cccc2ccccc12)c1ccc(Br)cc1 | CI | 0 |
O=C(C=Cc1cccc2ccccc12)c1ccc(F)cc1 | CI | 0 |
O=C(C=Cc1c(O)ccc2ccccc12)c1cccc(O)c1 | CI | 0 |
O=C(C=Cc1c(O)ccc2ccccc12)c1ccccc1 | CI | 0 |
O=C(C=Cc1c(O)ccc2ccccc12)c1ccccc1Cl | CI | 0 |
O=C(C=Cc1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(C=Cc1cccc2ccccc12)c1ccccc1Cl | CI | 0 |
Nc1ccccc1C(=O)C=Cc1c(O)ccc2ccccc12 | CI | 0 |
N#CC(=Cc1cccc2ccccc12)C(=O)c1ccccc1 | CI | 0 |
CCn1cc(C(=O)O)c(=O)c2cccc(OC)c21 | CI | 0 |
O=C(O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O | CI | 0 |
CCCCC=CCc1[nH]c2ccccc2c(=O)c1C | CI | 0 |
CN(C)CCNC(=O)Cn1ccc(=O)c2c([N+](=O)[O-])cccc21.Cl | CI | 0 |
CN(C)CCNC(=O)Cn1ccc(=O)c2cc([N+](=O)[O-])ccc21.Cl | CI | 0 |
CN(C)CCNC(=O)Cn1ccc(=O)c2ccc([N+](=O)[O-])cc21.Cl | CI | 0 |
O=C(O)Cn1cc([N+](=O)[O-])c(=O)c2ccccc21.[NaH] | CI | 0 |
O=C(O)Cn1ccc(=O)c2c([N+](=O)[O-])cccc21.[NaH] | CI | 0 |
O=C(O)Cn1ccc(=O)c2cc([N+](=O)[O-])ccc21.[NaH] | CI | 0 |
O=C(O)Cn1ccc(=O)c2ccc([N+](=O)[O-])cc21.[NaH] | CI | 0 |
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