smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
NC1=C(O)C(=O)c2ccccc2C1=O | CI | 0 |
CCCCCCCCCCCCC(=O)NC1=C(O)C(=O)c2ccccc2C1=O | CI | 0 |
CCCCCCCCCCCCCNC1=C(O)C(=O)c2ccccc2C1=O | CI | 0 |
O=C1C(O)=C(CC=C(Cl)Cl)C(=O)c2ccccc21 | CI | 0 |
CCCCCCCNC1=C(O)C(=O)c2ccccc2C1=O | CI | 0 |
O=C1C(CO)=C(CO)C(=O)c2c(O)ccc(O)c21 | CI | 0 |
O=C1C=CC(=O)c2c(O)cccc21 | CI | 0 |
COC1=CC(=O)c2c(O)c(CO)cc(O)c2C1=O | CI | 0 |
C=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O | CI | 0 |
O=C1C=C(C(O)CCO)C(=O)c2c(O)ccc(O)c21 | CI | 0 |
Cc1cc(O)c2c(c1)C(=O)C=CC2=O | CI | 0 |
COc1cc(O)c2c(c1)C(=O)C=C(Cl)C2=O | CI | 0 |
COC1=C(CC(C)=O)C(=O)c2c(O)c(CO)cc(O)c2C1=O | CI | 0 |
CC(C)C=CC1=C(O)C(=O)c2ccccc2C1=O | CI | 0 |
CN(C)CC1=C(O)C(=O)c2ccccc2C1=O | CI | 0 |
COC(=O)c1cc2c(c(C(=O)OC)c1O)C(=O)C=CC2=O | CI | 0 |
CC(C)=CCCc1c(C)ccc2c1C(=O)C(O)=C(C(C)C)C2=O | CI | 0 |
NC1=C(Cl)C(=O)c2ccccc2C1=O | CI | 0 |
Cc1ccc2c(c1CCCC(C)(C)O)C(=O)C(O)=C(C(C)C)C2=O | CI | 0 |
CC1=CC(=O)c2c(C=O)c(O)c(O)c(C(C)C)c2C1=O | CI | 0 |
CCOC(=O)C1=C(O)C(=O)c2ccccc2C1=O | CI | 0 |
CCOC(=O)C1=C(O)C(=O)c2cc(OC)ccc2C1=O | CI | 0 |
CCOC(=O)C1=C(O)C(=O)c2cc(C)ccc2C1=O | CI | 0 |
CCOC(=O)C1=C(O)C(=O)c2c(OC)ccc(OC)c2C1=O | CI | 0 |
CC(=O)NC1=CC(=O)c2cc(C)cc(O)c2C1=O | CI | 0 |
COc1cc(C)cc2c1C(=O)C(NC(C)=O)=CC2=O | CI | 0 |
Cc1cc(O)c2c(c1)C(=O)C=C(Br)C2=O | CI | 0 |
COc1cc(C)cc2c1C(=O)C(Br)=CC2=O | CI | 0 |
NP(=O)(OCC1=CC(=O)c2ccccc2C1=O)N(CCBr)CCBr | CI | 0 |
CC1=CC(=O)c2c(O)cccc2C1=O | CI | 0 |
Oc1nc(Nc2cccc(Br)c2)nc2[nH]cnc12 | CI | 0 |
Cc1ccc(Nc2nc(O)c3nc[nH]c3n2)cc1CO | CI | 0 |
COC(=O)Cn1cnc2c(Cl)nc(Nc3ccccc3)nc21 | CI | 0 |
CC(=O)OCCCCn1cnc2c(Cl)nc(Nc3ccccc3)nc21 | CI | 0 |
COCCn1cnc2c(Cl)nc(Nc3ccccc3)nc21 | CI | 0 |
Oc1nc(Nc2cccc(Cl)c2)nc2[nH]cnc12 | CI | 0 |
Nc1nc(Nc2ccc(Cl)c(Cl)c2)nc2[nH]cnc12 | CI | 0 |
Oc1ccc(Nc2nc(Cl)c3nc[nH]c3n2)cc1 | CI | 0 |
Clc1ccc(Nc2nc(Cl)c3nc[nH]c3n2)cc1Cl | CI | 0 |
CCCCc1ccc(Nc2nc(O)c3ncn(COCCBr)c3n2)cc1 | CI | 0 |
CCCCc1ccc(Nc2nc(S)c3ncn(COCCO)c3n2)cc1 | CI | 0 |
CCCCc1ccc(Nc2nc(Cl)c3ncn(COCCOC(C)=O)c3n2)cc1 | CI | 0 |
CCCCc1ccc(Nc2ncc3ncn(COCCO)c3n2)cc1 | CI | 0 |
CCCCc1ccc(Nc2nc(O)c3ncn(COCCO)c3n2)cc1 | CI | 0 |
CCCCc1ccc(Nc2nc(N)c3ncn(COCCO)c3n2)cc1 | CI | 0 |
CCCCc1ccc(Nc2ncc3nc[nH]c3n2)cc1 | CI | 0 |
CCCCc1ccc(Nc2nc(Cl)c3nc[nH]c3n2)cc1 | CI | 0 |
Oc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc2[nH]cnc12 | CI | 0 |
Oc1nc(Nc2cc(Cl)cc(Cl)c2)nc2[nH]cnc12 | CI | 0 |
Oc1nc(Nc2cccc(C(F)(F)F)c2)nc2[nH]cnc12 | CI | 0 |
OCc1cccc(Nc2nc(O)c3nc[nH]c3n2)c1 | CI | 0 |
CCCCc1ccc(Nc2nc(SC)c3nc[nH]c3n2)cc1 | CI | 0 |
CCCCc1ccc(Nc2nc(S)c3nc[nH]c3n2)cc1 | CI | 0 |
CCCCc1ccc(Nc2nc(N)c3nc[nH]c3n2)cc1 | CI | 0 |
O=C(O)Cn1cnc2c(O)nc(Nc3ccccc3)nc21 | CI | 0 |
Oc1nc(Nc2ccc(F)c(Cl)c2)nc2[nH]cnc12 | CI | 0 |
C=CCn1cnc2c(O)nc(Nc3ccccc3)nc21 | CI | 0 |
OCCSCC(O)Cn1cnc2c(O)nc(Nc3ccccc3)nc21 | CI | 0 |
COC(=O)c1ccc(Nc2nc(O)c3nc[nH]c3n2)cc1 | CI | 0 |
N#Cc1ccc(Nc2nc(O)c3nc[nH]c3n2)cc1 | CI | 0 |
Oc1nc(Nc2cccc(CC(F)(F)F)c2)nc2[nH]cnc12 | CI | 0 |
Oc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)nc2[nH]cnc12 | CI | 0 |
Fc1ccc(Nc2nc(Cl)c3nc[nH]c3n2)cc1Cl | CI | 0 |
Oc1nc(Nc2ccc(Cl)cc2)nc2[nH]cnc12 | CI | 0 |
O=C(O)CCC(=O)Oc1ccc(O)c2c1CCCC2=O | CI | 0 |
O=C1CCCc2c(O)ccc(O)c21 | CI | 0 |
CCOC(=O)COc1ccc(OC)c2c1C(=O)CCC2 | CI | 0 |
COc1ccc2c(c1OCC(=O)O)C(=O)C(CCC(=O)O)CC2 | CI | 0 |
COc1ccc2c(c1O)C(=O)C(CCC(=O)O)CC2 | CI | 0 |
CC(C)(C)c1cc(O)c2c(c1O)C(=O)CCC2 | CI | 0 |
O=C(O)CCC1CCc2cccc(OCC(=O)O)c2C1=O | CI | 0 |
O=C(O)CCC1CCc2cccc(O)c2C1=O | CI | 0 |
COC(=O)CCC1CCc2c(OC)ccc(OC)c2C1=O | CI | 0 |
COC(=O)CCC1CCc2c(OC)ccc(O)c2C1=O | CI | 0 |
CCC(Oc1ccc(OC)c2c1C(=O)CCC2)C(=O)O | CI | 0 |
COC(=O)C1(C)CCc2c(OC)ccc(OC)c2C1=O | CM | 1 |
CCC1CCc2c(OC)ccc(OCC(=O)O)c2C1=O | CI | 0 |
COc1ccc(OC(C)C(=O)O)c2c1CCCC2=O | CI | 0 |
COc1ccc(OCC(=O)O)c2c1CCCC2=O | CI | 0 |
CCOc1ccc(OCC(=O)O)c2c1CCCC2=O | CI | 0 |
COC(=O)C1(C(C)C)CCc2c(OC)ccc(OC)c2C1=O | CI | 0 |
COc1ccc(OCC(=O)O)c2c1CCC(C)C2=O | CI | 0 |
COc1ccc(OC(C(=O)O)C(C)C)c2c1CCCC2=O | CI | 0 |
CCC1(C(=O)OC)CCc2c(OC)ccc(OC)c2C1=O | CI | 0 |
COC(=O)C1CCc2c(OC)ccc(OC)c2C1=O | CI | 0 |
COc1ccc(OCC(=O)O)c2c1CCC(C(C)C)C2=O | CI | 0 |
O=C1CCCc2ccc([N+](=O)[O-])c(O)c21 | CI | 0 |
CCOC(=O)C1Cc2c(ccc(OC)c2OC)C(=O)C1N | CI | 0 |
CC1(C)CCC(=O)c2c(O)ccc(O)c21 | CI | 0 |
COc1ccc2c(c1)C(=O)CC(C(=O)O)C2 | CI | 0 |
C[N+](C)(C)CC1CCc2ccccc2C1=O.[I-] | CI | 0 |
CN(C)CC1CCc2ccccc2C1=O.Cl | CI | 0 |
COc1cc(C)cc2c1C(=O)C(Br)CC2 | CI | 0 |
COc1cc(C)cc2c1C(=O)C(Br)(Br)CC2 | CI | 0 |
COc1cc(C)c(Br)c2c1C(=O)C(Br)(Br)CC2 | CI | 0 |
O=C1c2ccccc2CCC1C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
N#CCCC1(CCC#N)CCc2ccccc2C1=O | CI | 0 |
CCOC(=O)C1(CC=CCBr)CCc2ccccc2C1=O | CI | 0 |
CN(C)c1ccc(C=C2CC(C)(C)c3ccccc3C2=O)cc1 | CI | 0 |
O=C1C(=Cc2ccc(O)c(O)c2)CCc2ccccc21 | CI | 0 |
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