smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1cccc(OC)c1C=C1OC(=O)c2cccc(OC)c21 | CI | 0 |
O=C1c2ccccc2C(=O)C1(Br)c1ccccc1 | CI | 0 |
Cc1ccccc1C1(Br)C(=O)c2ccccc2C1=O | CI | 0 |
CCc1ccccc1C1(Br)C(=O)c2ccccc2C1=O | CI | 0 |
Cc1cccc(C2(Br)C(=O)c3ccccc3C2=O)c1 | CI | 0 |
Cc1ccc(C2(Br)C(=O)c3ccccc3C2=O)cc1 | CI | 0 |
Cc1cccc(C)c1C1(Cl)C(=O)c2ccccc2C1=O | CI | 0 |
Cc1cc(C2C(=O)c3ccccc3C2=O)cc(C)c1O | CI | 0 |
C[S+](C)C1(c2ccccc2)C(=O)c2ccccc2C1=O.O=S(O)(=[OH+])C(F)(F)F | CI | 0 |
CN1C(=O)C(C)(C)C(=O)c2ccccc21 | CI | 0 |
CCC1(O)C(=O)Nc2ccccc2C1=O | CI | 0 |
CCC1(O)C(=O)Nc2ccc(OC)cc2C1=O | CI | 0 |
CCC1(N=[N+]=[N-])C(=O)c2ccccc2N(C)C1=O | CI | 0 |
CCC1(N=[N+]=[N-])C(=O)Nc2cc(C)ccc2C1=O | CI | 0 |
CCCCCCCC1(N=[N+]=[N-])C(=O)c2ccccc2N(C)C1=O | CM | 1 |
CCCCCCCCCC1(N=[N+]=[N-])C(=O)c2ccccc2N(C)C1=O | CI | 0 |
CCCCCCCC1(N=[N+]=[N-])C(=O)Nc2ccccc2C1=O | CI | 0 |
COc1ccc(-c2c(C#N)cnc(C)c2C)c(O)c1OC | CI | 0 |
COc1ccc(-c2c(N)cnc(C(=O)O)c2C)c(O)c1OC | CI | 0 |
N#Cc1c(NN)nc(NN)c(C#N)c1-c1ccccc1 | CI | 0 |
COc1cc(-c2c(C)c(C)nc(OC)c2C#N)cc(OC)c1OC | CA | 1 |
CCOC(=O)c1c(C)nc(S)c(C#N)c1-c1ccc(OC)cc1 | CI | 0 |
CCOC(=O)c1c(C)nc(S)c(C#N)c1-c1ccc(Cl)cc1 | CI | 0 |
N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1 | CI | 0 |
CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(N(C)C)cc1 | CI | 0 |
Cc1ccc(-n2c(=S)[nH]c3ccc(C)cc3c2=O)cc1 | CI | 0 |
O=c1c2ccccc2[nH]c(=S)n1-c1ccc(Cl)cc1 | CI | 0 |
O=c1c2ccccc2[nH]c(=S)n1-c1cccc(C(F)(F)F)c1 | CI | 0 |
O=c1c2cc(Br)ccc2[nH]c(=S)n1-c1ccccc1 | CI | 0 |
O=c1c2cc(Br)cc(Br)c2[nH]c(=S)n1-c1ccccc1 | CI | 0 |
O=c1c2ccccc2[nH]c(=S)n1-c1ccc(Br)cc1 | CI | 0 |
O=c1c2cc(Br)ccc2[nH]c(=S)n1-c1ccc(Br)cc1 | CI | 0 |
Cc1ccc(-n2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1 | CI | 0 |
CN(C)CC1C(O)C2CCN1CC2 | CI | 0 |
B.CC(=O)OC1CN2CCC1CC2 | CI | 0 |
CC(=O)OC1CN2CCC1CC2 | CI | 0 |
CCOC(=O)NC1CN2CCC1CC2 | CI | 0 |
N#CC(C#N)C1CN2CCC1CC2 | CI | 0 |
CC#CC(O)(C(=O)OC1CN2CCC1CC2)C(C)C | CI | 0 |
CC#CC(O)(C#CC)C(=O)OC1CN2CCC1CC2 | CI | 0 |
C=C(C)C#CC(O)(C(=O)OC1CN2CCC1CC2)C(C)C | CI | 0 |
COc1ccc(C2CCC(=O)CC2C(=O)O)cc1 | CI | 0 |
COc1ccc(C2CCC(=O)CC2(O)C(=O)O)cc1 | CI | 0 |
COC(=O)C1(O)CC(=O)CCC1c1ccccc1 | CI | 0 |
CCOC(=O)C1(c2ccccc2)CCC(=O)CC1 | CI | 0 |
CCOC(=O)C1CC(C(=O)OCC)(c2ccccc2)CCC1=O | CI | 0 |
COC(=O)C1CC(=O)CCC1c1ccccc1 | CI | 0 |
O=C1CCC(c2ccccc2)C(O)(C(=O)O)C1 | CI | 0 |
COC(=O)C1(O)CC(=O)CCC1c1ccc(OC)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N(C)C)cc1NC1=NCCO1 | CI | 0 |
COc1cc(OC)c(NC2=NCCO2)cc1Cl | CI | 0 |
COc1ccc(OC)c(NC2=NCCO2)c1 | CI | 0 |
CSc1ccccc1NC1=NCCO1 | CI | 0 |
CN(C)c1cccc(NC2=NCCO2)c1 | CI | 0 |
Cc1cccc(NC2=NCCO2)c1Cl | CI | 0 |
COc1cccc(OC)c1NC1=NCCO1 | CI | 0 |
Cc1ccc([N+](=O)[O-])cc1NC1=NCCO1 | CI | 0 |
NC1=C(c2ccccc2)C(=O)c2ccccc21 | CI | 0 |
COc1ccc(C2=C(Cl)c3cc(OC)c(OC)cc3C2=O)cc1OC | CI | 0 |
COc1ccc(C2=C(N)c3cc(OC)ccc3C2=O)cc1 | CI | 0 |
COc1ccc(C2=C(N)c3ccccc3C2=O)cc1 | CI | 0 |
COc1ccc2c(c1)C(N)=C(c1ccccc1)C2=O | CI | 0 |
COc1ccc(C2=C(N)c3c(Cl)cccc3C2=O)cc1 | CI | 0 |
COc1ccc(C2=C(N)c3c(OC)cccc3C2=O)cc1 | CI | 0 |
COc1ccc2c(c1)C(N)=C(c1ccccc1OC)C2=O | CI | 0 |
COc1cccc(-n2cccc2)c1 | CI | 0 |
Clc1cccc(-n2cccc2)c1 | CI | 0 |
N#Cc1ccc(-n2cccc2)cc1 | CI | 0 |
Clc1ccc(-n2cccc2)cc1 | CI | 0 |
COc1ccc(-n2cccc2)cc1 | CI | 0 |
CN(C)c1ccc(-n2cccc2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(-n2cccc2)cc1 | CI | 0 |
O=C(O)C=CC(=O)Nc1ccccc1-n1cccc1 | CI | 0 |
CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1 | CI | 0 |
Br.CCN1CCC(O)(c2ccc(Cl)c(Cl)c2)C(C(=O)c2ccc(Cl)c(Cl)c2)C1 | CI | 0 |
Br.CCN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1 | CI | 0 |
Br.CCN1CCC(O)(c2ccc(OC)cc2)C(C(=O)c2ccc(OC)cc2)C1 | CI | 0 |
Br.CCN1CCC(O)(c2ccc(C)cc2)C(C(=O)c2ccc(C)cc2)C1 | CI | 0 |
Br.CCN1CCC(O)(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)C1 | CI | 0 |
CCN1CCC(O)(c2ccc(O)cc2)C(C(=O)c2ccc(O)cc2)C1.Cl | CI | 0 |
CCN1CCC(O)(c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccc([N+](=O)[O-])cc2)C1.Cl | CI | 0 |
Cn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 | CI | 0 |
CCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 | CI | 0 |
CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 | CI | 0 |
CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 | CI | 0 |
O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCO | CI | 0 |
CC(C)n1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 | CI | 0 |
C=CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 | CI | 0 |
C#CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 | CI | 0 |
O=C(Cc1ccccc1)OC1CN2CCC1CC2 | CI | 0 |
CC(C)C=CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1 | CI | 0 |
C#CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1 | CI | 0 |
C=C(C)C#CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1 | CI | 0 |
CCCCC=CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1 | CI | 0 |
CCC#CC(O)(C(=O)OC1C2CCN(CC2)C1C)c1ccccc1 | CI | 0 |
C=C(C)C(O)(C(=O)OC1C2CCN(CC2)C1C)c1ccccc1 | CI | 0 |
C=C(C)C#CC(O)(C(=O)OC1C2CCN(CC2)C1C)c1ccccc1 | CI | 0 |
CC1(C)Oc2ccc3ccc(=O)oc3c2C(O)C1O | CI | 0 |
CCCc1cc(=O)oc2c3c(cc(OC)c12)OC(C)C(C)C3O | CI | 0 |
CCCc1cc(=O)oc2c3c(cc(OC(C)C)c12)OC(C)C(C)C3O | CI | 0 |
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