smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)C12C3C4C5C3(C#N)C1C5(C(=O)OC)C42C(=O)N(C(C)C)C(C)C | CI | 0 |
CC(C)N(C(=O)C12C3C4C1C1C4(C#N)C3C12C(=O)O)C(C)C | CI | 0 |
CN(C(=O)C12C3C4C5C3C1(C(=O)O)C5C42)C(C)(C)C | CI | 0 |
CC(C)N(C(=O)C12C3C4C5C3C1(C#N)C5C42)C(C)C | CI | 0 |
CC(C)N(C(=O)C12C3C4C5C3C1(C(=O)N(C(C)C)C(C)C)C5C42)C(C)C | CI | 0 |
CC(C)N(C(=O)C12C3C4C5C3C1(C(=O)N(C(C)C)C(C)C)C5(C#N)C42)C(C)C | CI | 0 |
COC(=O)C12C3C4C1C1C2C3C41C(=O)OC(C)(C)C | CI | 0 |
CC(C)N(C(=O)C12C3C4C1C1C2C3C41C#N)C(C)C | CI | 0 |
COC(=O)C12C3C4C5(C(=O)OC)C(C1C35C(=O)N(C(C)C)C(C)C)C42C(=O)N(C(C)C)C(C)C | CI | 0 |
NC(=O)C12C3C4C1C1C2C3C41C(N)=O | CI | 0 |
O=C(NO)C12C3C4C1C1C2C3C41C(=O)NO | CI | 0 |
CN(C(=O)C12C3C4C1C1C2C3C41I)C(C)(C)C | CI | 0 |
CC(C)(C)NC(=O)C12C3C4C1C1C2C3C41I | CI | 0 |
O=C(CC12C3C4C1C1C2C3C41CC(=O)NO)NO | CI | 0 |
CN(C(=O)C12C3C4C1C1C2C3C41C(=O)O)C(C)(C)C | CI | 0 |
CC(C)N(C)C(=O)C12C3C4C1C1C2C3C41C#N | CI | 0 |
CC(C)(C)NC(=O)C12C3C4C1C1C2C3C41C(=O)NC(C)(C)C | CI | 0 |
O=C(O)C12C3C4C1C1C2C3C41C(=O)O | CI | 0 |
COC(=O)C12C3C4C1C1C2C3C41C(=O)NC(C)(C)CC(=O)O | CI | 0 |
CC(C)(C)OC(=O)NC12C3C4C1C1C2C3C41NC(=O)OC(C)(C)C | CI | 0 |
CC(C)N(C(=O)C12C3(C(=O)C(C)(C)C)C4C5(C#N)C3C1(C(=O)C(C)(C)C)C5C42C(=O)C(C)(C)C)C(C)C | CI | 0 |
COC(=O)C12C3C4(C(=O)OC)C1C1(C(=O)OC)C2C3(C(=O)OC)C41C(=O)N(C(C)C)C(C)C | CI | 0 |
CC(C)N(C(=O)C12C3(C(=O)OC(C)(C)C)C4C5(C#N)C3C1(C(=O)OC(C)(C)C)C5C42C(=O)OC(C)(C)C)C(C)C | CI | 0 |
CN(C(=O)C12C3C4(C(=O)O)C1(C(=O)N(C)C(C)(C)C)C1C2(C(=O)O)C3(C(=O)N(C)C(C)(C)C)C14C(=O)N(C)C(C)(C)C)C(C)(C)C | CI | 0 |
CN(C(=O)C12C3(C(=O)O)C4C5(C(=O)O)C3C1(C(=O)O)C5C42C(=O)O)C(C)(C)C | CI | 0 |
CC(=O)OC12C3C4C1C1C2C3C41OC(C)=O | CI | 0 |
CC12C3C4C1C1C2C3C41CO | CI | 0 |
O=C(O)C12C3C4(C(=O)O)C1C1(C(=O)O)C2C3(C(=O)O)C41 | CI | 0 |
COc1cc(N(C)C)c(OC)cc1C=C1Cc2ccccc2C1=O | CI | 0 |
O=C1C(=Cc2ccccc2O)Cc2ccccc21 | CI | 0 |
COc1cc(C=C2Cc3ccccc3C2=O)ccc1O | CI | 0 |
CN(C)c1ccc(C=C2Cc3ccccc3C2=O)cc1 | CI | 0 |
COc1ccc(C=C2Cc3ccccc3C2=O)cc1 | CI | 0 |
O=C1C(=Cc2ccc(F)cc2)Cc2ccccc21 | CI | 0 |
COc1ccccc1C=C1Cc2ccccc2C1=O | CI | 0 |
COc1cccc(C=C2Cc3ccccc3C2=O)c1 | CI | 0 |
O=C1C(=Cc2ccc(Cl)cc2)Cc2ccccc21 | CI | 0 |
O=C1C(=Cc2cccc(F)c2)Cc2ccccc21 | CI | 0 |
O=C1C(=Cc2cccc(Cl)c2)Cc2ccccc21 | CI | 0 |
O=C1C(=Cc2ccccc2F)Cc2ccccc21 | CI | 0 |
O=C1C(=Cc2ccccc2Cl)Cc2ccccc21 | CI | 0 |
N#Cc1cccc(C=C2Cc3ccccc3C2=O)c1 | CI | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)Cc2ccccc21 | CI | 0 |
CN(C)c1ccc(C=C2Cc3ccccc3C2=O)cc1Br | CI | 0 |
COc1ccc(C=C2Cc3ccccc3C2=O)cc1OC | CI | 0 |
COc1cc(C=C2Cc3ccccc3C2=O)cc(OC)c1OC | CI | 0 |
COC(=O)c1ccc(C=C2Cc3ccccc3C2=O)cc1 | CI | 0 |
N#Cc1ccc(C=C2Cc3ccccc3C2=O)cc1 | CI | 0 |
COc1ccc2c(c1)CC(=Cc1ccc(O)c(OC)c1)C2=O | CI | 0 |
COc1ccc2c(c1)C(=O)C(=Cc1ccccc1)C2 | CI | 0 |
COc1cc2c(cc1OC)C(=O)C(=Cc1ccccc1)C2 | CI | 0 |
COc1cc2c(cc1OC)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)C2 | CI | 0 |
COC(=O)c1ccccc1C=C1Cc2cccc(C)c2C1=O | CI | 0 |
COC(=O)c1c(C)cccc1C=C1Cc2c(C)cccc2C1=O | CI | 0 |
COC(=O)c1ccccc1C=C1Cc2ccccc2C1=O | CI | 0 |
Cc1ccc(C=C2Cc3cccc(C)c3C2=O)c(C(=O)O)c1 | CI | 0 |
COC(=O)c1cc(C)ccc1C=C1Cc2cccc(C)c2C1=O | CI | 0 |
Cc1cc(C)c2c(c1)CC(=Cc1ccccc1C(=O)O)C2=O | CI | 0 |
COC(=O)c1ccccc1C=C1Cc2cc(C)cc(C)c2C1=O | CI | 0 |
Cc1cc(C)c2c(c1)C(=O)C(=Cc1ccccc1C(=O)O)C2 | CI | 0 |
COC(=O)c1ccccc1C=C1Cc2c(C)cc(C)cc2C1=O | CI | 0 |
Cc1ccc(C(=O)O)c(C=C2Cc3cc(C)cc(C)c3C2=O)c1 | CI | 0 |
Cc1ccc(C=C2Cc3cc(C)c(C)cc3C2=O)c(C(=O)O)c1 | CI | 0 |
COC(=O)c1cc(C)ccc1C=C1Cc2cc(C)c(C)cc2C1=O | CI | 0 |
Cc1cc(C)c2c(c1)CC(=Cc1cccc(C)c1C(=O)O)C2=O | CI | 0 |
COC(=O)c1c(C)cccc1C=C1Cc2cc(C)cc(C)c2C1=O | CI | 0 |
Cc1ccc2c(c1C)C(=O)C(=Cc1cccc(C)c1C(=O)O)C2 | CI | 0 |
COC(=O)c1c(C)cccc1C=C1Cc2ccc(C)c(C)c2C1=O | CI | 0 |
O=C(O)c1ccccc1C=C1Cc2ccccc2C1=O | CI | 0 |
Cc1cc2c(cc1C)C(=O)C(=Cc1ccccc1C(=O)O)C2 | CI | 0 |
COC(=O)c1ccccc1C=C1Cc2cc(C)c(C)cc2C1=O | CI | 0 |
Cc1ccc(C(=O)O)c(C=C2Cc3ccc(C)cc3C2=O)c1 | CI | 0 |
COC(=O)c1ccc(C)cc1C=C1Cc2ccc(C)cc2C1=O | CI | 0 |
Cc1ccc2c(c1C)C(=O)C(=Cc1ccccc1C(=O)O)C2 | CI | 0 |
COC(=O)c1ccccc1C=C1Cc2ccc(C)c(C)c2C1=O | CI | 0 |
Cc1cccc2c1C(=O)C(=Cc1ccccc1C(=O)O)C2 | CI | 0 |
Cc1ccc(C=C2Cc3c(C)cc(C)cc3C2=O)c(C(=O)O)c1 | CI | 0 |
COC(=O)c1cc(C)ccc1C=C1Cc2c(C)cc(C)cc2C1=O | CI | 0 |
Cc1ccc(C)c2c1CC(=Cc1ccccc1C(=O)O)C2=O | CI | 0 |
Cc1cccc2c1CC(=Cc1cccc(C)c1C(=O)O)C2=O | CI | 0 |
Cc1ccc2c(c1)CC(=Cc1ccccc1C(=O)O)C2=O | CI | 0 |
O=C1C(=Cc2cccc(Br)c2)Cc2ccccc21 | CI | 0 |
O=C1C(=Cc2cccc([N+](=O)[O-])c2)Cc2ccccc21 | CI | 0 |
NC(=O)C(=O)NN=Cc1ccc([N+](=O)[O-])o1 | CI | 0 |
O=C(O)c1ccc(S(=O)(=O)O)o1 | CI | 0 |
NC(=O)NC(=O)c1ccco1 | CI | 0 |
CCCCNC(C)(C)C(SSSC(C)=O)c1ccco1 | CI | 0 |
Cc1oc(NC(=O)C(=O)O)c(C#N)c1C | CI | 0 |
CCC[N+]([O-])=Cc1ccc([N+](=O)[O-])o1 | CI | 0 |
O=[N+]([O-])c1ccc(C=[N+]([O-])CCO)o1 | CI | 0 |
CC(C)CCC(=O)c1ccoc1 | CI | 0 |
CC(O)CCC(=O)c1ccoc1 | CI | 0 |
COC(=O)c1oc([N+](=O)[O-])c(Cl)c1Cl | CI | 0 |
O=C(O)c1cocc1C(=O)O | CI | 0 |
CCOC(=O)c1cc(C=CC(C)=CC(=O)OC)oc1C | CI | 0 |
COC(=O)C=C(C)C=Cc1cc(C(C)=O)c(C)o1 | CI | 0 |
CC(C)=CCCC(=CCCC(C)=CCCc1ccoc1)C(=O)O | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccco1 | CA | 1 |
CCOC(=O)C(=Cc1ccco1)P(=O)(OCC)OCC | CI | 0 |
CCOC(=O)C(C#N)=Cc1ccco1 | CI | 0 |
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