smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Clc1cccc2c1OCC1C(c3ccccc3)=NN(c3ccccc3)C21 | CI | 0 |
Clc1ccc2c(c1)C1C(CO2)C(c2ccccc2)=NN1c1ccccc1 | CI | 0 |
Brc1ccc2c(c1)C1C(CO2)C(c2ccccc2)=NN1c1ccccc1 | CI | 0 |
Clc1ccc(C2=NN(c3ccccc3)C3c4cc(Br)ccc4OCC23)cc1 | CI | 0 |
O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)C3c4cc(Br)ccc4OCC23)c1 | CI | 0 |
Cc1ccc2c(c1)C1C(CO2)C(c2ccccc2)=NN1c1ccccc1 | CI | 0 |
O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)C3c4ccccc4OCC23)c1 | CI | 0 |
COc1ccc2c(c1)C1C(CO2)C(c2ccccc2)=NN1c1ccccc1 | CI | 0 |
O=[N+]([O-])c1ccc(Sc2c3ccccc3nc3ccccc23)cc1 | CI | 0 |
Nc1ccc(Sc2c3ccccc3nc3ccccc23)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(Sc2c3ccccc3nc3cc(Cl)ccc23)cc1 | CI | 0 |
COc1ccc2nc3cc(Cl)ccc3c(Sc3ccc(N)cc3)c2c1 | CI | 0 |
COc1ccc2nc3cc(Cl)ccc3c(Sc3ccc([N+](=O)[O-])cc3)c2c1 | CI | 0 |
COc1ccc2nc3cc(Cl)ccc3c(Sc3ccccc3[N+](=O)[O-])c2c1 | CI | 0 |
COc1ccc2nc3cc(Cl)ccc3c(Sc3ccc([N+](=O)[O-])cc3C)c2c1 | CI | 0 |
Cc1cc([N+](=O)[O-])ccc1Sc1c2ccccc2nc2cc(Cl)ccc12 | CI | 0 |
Cc1cc([N+](=O)[O-])ccc1Sc1c2ccccc2nc2ccccc12 | CI | 0 |
COc1ccc2nc3cc(Cl)ccc3c(Sc3ccc(NC(C)=O)cc3)c2c1 | CI | 0 |
Cc1cc2cc(Cl)ccc2nc1C(=O)c1ccccc1 | CI | 0 |
O=C(c1ccccc1)c1nc2ccc(Cl)cc2cc1C(Br)Br | CI | 0 |
O=C(c1ccccc1)c1nc2c(Cl)ccc(Cl)c2cc1C(Br)Br | CI | 0 |
COc1cccc2cc(C)c(C(=O)c3ccccc3)nc12 | CI | 0 |
O=C(c1ccccc1)c1ccc2cccc(O)c2n1 | CI | 0 |
COc1cccc2ccc(C(=O)c3ccccc3)nc12 | CI | 0 |
Cc1cc2cccc(Cl)c2nc1C(=O)c1ccccc1 | CI | 0 |
COc1ccc2nc(C(=O)c3ccccc3)c(C)cc2c1 | CI | 0 |
Cc1cc2c(Br)cc(Br)c(O)c2nc1C(=O)c1ccccc1 | CI | 0 |
CC(=O)Oc1c(Br)ccc2cc(C(Br)Br)c(C(=O)c3ccccc3)nc12 | CI | 0 |
CC(=O)c1ccc(NC(=O)C(=O)Nn2c(=S)[nH]c3ccccc3c2=O)cc1 | CI | 0 |
O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)Nn1c(=S)[nH]c2ccccc2c1=O | CI | 0 |
O=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)Nn1c(=S)[nH]c2ccccc2c1=O | CI | 0 |
Cc1ccc(C)c(NC(=O)C(=O)Nn2c(=S)[nH]c3ccccc3c2=O)c1 | CI | 0 |
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)Nn1c(=S)[nH]c2ccccc2c1=O | CI | 0 |
O=C(Nc1ccc(Cl)cc1Cl)C(=O)Nn1c(=S)[nH]c2ccccc2c1=O | CI | 0 |
Cc1cc(Br)cc(C)c1NC(=O)C(=O)Nn1c(=S)[nH]c2ccccc2c1=O | CI | 0 |
CCc1cccc(C(C)C)c1NC(=O)C(=O)Nn1c(=S)[nH]c2ccccc2c1=O | CI | 0 |
COc1ccc(OC)c(NC(=O)C(=O)Nn2c(=S)[nH]c3ccccc3c2=O)c1 | CI | 0 |
O=C(Nc1ccc(Cl)cc1C(F)(F)F)C(=O)Nn1c(=S)[nH]c2ccccc2c1=O | CI | 0 |
O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1 | CI | 0 |
O=C1Cc2c([nH]c3ccccc23)-c2cc(Br)ccc2N1 | CI | 0 |
O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1 | CI | 0 |
O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1 | CI | 0 |
O=C1Cc2c([nH]c3c(Cl)cccc23)-c2ccccc2N1 | CI | 0 |
O=C1Cc2c([nH]c3cc(Br)ccc23)-c2ccccc2N1 | CI | 0 |
O=C1Cc2c([nH]c3c(Br)cccc23)-c2ccccc2N1 | CI | 0 |
COc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3 | CI | 0 |
Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3 | CI | 0 |
O=C1Cc2c([nH]c3ccc(F)cc23)-c2ccccc2N1 | CI | 0 |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)C=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)C=Cc1ccccc1 | CI | 0 |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)C=Cc1cccc([N+](=O)[O-])c1 | CI | 0 |
COc1ccc(C=CC(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1OC | CI | 0 |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)C=Cc1ccc(Cl)cc1 | CI | 0 |
COc1cc(C=CC(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)ccc1O | CI | 0 |
Cc1ccc(C=CC(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1 | CI | 0 |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)C=Cc1ccc(Cl)c(Cl)c1 | CI | 0 |
COc1ccc(C=CC(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1 | CI | 0 |
CC(=O)Nc1ccc(C=CC(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1 | CI | 0 |
Cc1cccc(NC(=O)C(=O)C2C(=O)NC(=O)NC2=O)c1C | CI | 0 |
Cc1ccc(NC(=O)C(=O)C2C(=O)NC(=O)NC2=O)c(C)c1 | CI | 0 |
O=C1NC(=O)C(C(=O)C(=O)Nc2ccc(Br)cc2)C(=O)N1 | CI | 0 |
CCc1cccc(C(C)C)c1NC(=O)C(=O)C1C(=O)NC(=O)NC1=O | CI | 0 |
Cc1cccc(C)c1NC(=O)C(=O)C1C(=O)NC(=O)NC1=O | CI | 0 |
Cc1ccc(NC(=O)C(=O)C2C(=O)NC(=O)NC2=O)cc1C | CI | 0 |
Cc1c(Cl)cccc1NC(=O)C(=O)C1C(=O)NC(=O)NC1=O | CI | 0 |
O=C1NC(=O)C(C(=O)C(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1 | CI | 0 |
O=C1NC(=O)C(C(=O)C(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1 | CI | 0 |
O=C1NC(=O)C(C(=O)C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N1 | CI | 0 |
O=C1C2ON=C(c3ccccc3[N+](=O)[O-])C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON=C(c5ccccc5[N+](=O)[O-])C4C3=O)cc2)cc1 | CI | 0 |
O=C1C2ON=C(c3ccc(Br)cc3)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON=C(c5ccc(Br)cc5)C4C3=O)cc2)cc1 | CI | 0 |
O=C1C2ON=C(c3cccc([N+](=O)[O-])c3)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON=C(c5cccc([N+](=O)[O-])c5)C4C3=O)cc2)cc1 | CI | 0 |
Cc1ccc(C2=NOC3C(=O)N(c4ccc(Cc5ccc(N6C(=O)C7ON=C(c8ccc(C)cc8)C7C6=O)cc5)cc4)C(=O)C23)cc1 | CI | 0 |
O=C1C2ON=C(c3ccc(Cl)cc3Cl)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON=C(c5ccc(Cl)cc5Cl)C4C3=O)cc2)cc1 | CI | 0 |
Cc1cc(C)c(C2=NOC3C(=O)N(c4ccc(Cc5ccc(N6C(=O)C7ON=C(c8c(C)cc(C)cc8C)C7C6=O)cc5)cc4)C(=O)C23)c(C)c1 | CI | 0 |
O=C1C2ON=C(c3ccccc3)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON=C(c5ccccc5)C4C3=O)cc2)cc1 | CI | 0 |
O=C1C2ON=C(c3ccccc3Br)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON=C(c5ccccc5Br)C4C3=O)cc2)cc1 | CI | 0 |
O=C1C2ON=C(c3ccccc3F)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON=C(c5ccccc5F)C4C3=O)cc2)cc1 | CI | 0 |
O=C1C2ON=C(c3c(Cl)cccc3Cl)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON=C(c5c(Cl)cccc5Cl)C4C3=O)cc2)cc1 | CI | 0 |
O=C(c1ccccc1)C(c1ccccc1)C1(O)C(=O)Nc2c(Cl)ccc(Cl)c21 | CI | 0 |
COc1ccc(C(=O)C(c2ccc(OC)cc2)C2(O)C(=O)Nc3c(Cl)cc(Cl)cc32)cc1 | CI | 0 |
COc1ccc(C(=O)C(c2ccc(OC)cc2)C2(O)C(=O)Nc3c(C)cc(Cl)cc32)cc1 | CI | 0 |
O=C(c1ccccc1)C(c1ccccc1)C1(O)C(=O)Nc2c(Cl)cc(Cl)cc21 | CI | 0 |
Cc1cc(Cl)cc2c1NC(=O)C2(O)C(C(=O)c1ccccc1)c1ccccc1 | CI | 0 |
Cc1c(Cl)ccc2c1NC(=O)C2(O)C(C(=O)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(c1ccccc1)C(c1ccccc1)C1(O)C(=O)Nc2ccc(Br)cc21 | CI | 0 |
COc1ccc(C(=O)C(c2ccc(OC)cc2)C2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 | CI | 0 |
COc1ccc(C(=O)C(c2ccc(OC)cc2)C2(O)C(=O)Nc3c2ccc(Cl)c3C)cc1 | CI | 0 |
O=C(c1ccccc1)C(c1ccccc1)C1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21 | CI | 0 |
CCCCN1C(=O)C(NC(C)=O)C1COC(C)(C)C | CI | 0 |
COCCN1C(=O)C(NC(C)=O)C1COC(C)(C)C | CI | 0 |
CCCCN1C(=O)C(O)(NC(C)=O)C1COC(C)(C)C | CI | 0 |
COC(=O)CC1NC(=O)C1C(C)(OC)OC | CM | 1 |
COC(=O)CC1NC(=O)C1C(C)O | CI | 0 |
COC(=O)CC1C(C(C)(OC)OC)C(=O)N1[Si](C)(C)C(C)(C)C | CI | 0 |
COC(=O)CC1NC(=O)C1(C)C(C)O | CI | 0 |
COC(=O)CC1NC(=O)C1C(C)O[Si](C)(C)C(C)(C)C | CI | 0 |
C#CC1NC(=O)C1N(CC)CC | CI | 0 |
CCC1NC(=O)C1NC(=O)OC | CI | 0 |
c1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)cc1 | CI | 0 |
Clc1ccccc1C1N2CCCCC2C2c3[nH]c4ccccc4c3CCN21 | CI | 0 |
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