smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(CC1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21)c1ccc(Br)cc1 | CI | 0 |
O=C(CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21)c1ccc(Br)cc1Br | CI | 0 |
Nc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)cc(Cl)cc32)cc1 | CI | 0 |
O=C(CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21)c1ccc(Br)cc1 | CI | 0 |
Cc1c(Cl)ccc2c1NC(=O)C2(O)CC(=O)c1ccc(Cl)cc1 | CI | 0 |
Cc1c(Cl)ccc2c1NC(=O)C2(O)CC(=O)c1ccc(Cl)cc1Cl | CI | 0 |
CC(C(=O)c1ccccc1)C1(O)C(=O)Nc2ccc(Cl)cc21 | CI | 0 |
O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(Cl)cc1Cl | CI | 0 |
O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(Cl)cc1 | CI | 0 |
O=C(CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21)c1cccc([N+](=O)[O-])c1 | CI | 0 |
Cc1cc(Cl)cc2c1NC(=O)C2(O)CC(=O)c1ccc(F)cc1 | CI | 0 |
O=C(CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21)c1ccc(F)cc1 | CI | 0 |
C#CCN1CCCC(O)C1.O=C(O)C=CC(=O)O | CI | 0 |
CCOC(=N)N1CCCCC1 | CI | 0 |
CC(=O)OC1CCN(C)CC1CCl | CI | 0 |
CC(=O)NCCSSCCSC(=S)N1CCCCC1 | CI | 0 |
S=CN1CCCCC1 | CI | 0 |
Cl.OCC1NCC(O)C(O)C1O | CI | 0 |
O=P(O)(O)C1CCCC(P(=O)(O)O)N1 | CI | 0 |
CC#CCCC1(CC)CCCN(C(=O)OC(C)C)C1OCC | CI | 0 |
CCCCCCC(O)CCC1CCCC(C)N1 | CI | 0 |
CC1NCC(O)C(O)C1O | CI | 0 |
CC(=O)CCCCCCCCCCCCC1CCC(C)C(O)N1 | CI | 0 |
S=C(S)N1CCCCC1.[NaH] | CI | 0 |
N#CC(C#N)=CN1CCCCC1 | CI | 0 |
O=C(CN1CCCCC1)CC(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CC(=O)C(N1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
O=[N+]([O-])C(Cl)=C(C(Cl)=C(Cl)Cl)N1CCCCC1 | CI | 0 |
CC#CC(O)(C(=O)OC1CCN(C)CC1)C(C)C | CI | 0 |
C=C(C)C#CC(O)(C(=O)OC1CCN(C)CC1)C(C)C | CI | 0 |
CCCCN1CC(OC(=O)CCC)C(OC(=O)CCC)C(OC(=O)CCC)C1COC(=O)CCC | CI | 0 |
CCCCON1CC(O)C(O)C(O)C1 | CI | 0 |
CCCCON1CC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1 | CI | 0 |
O=CC(O)C(O)C(O)C(O)CON1CC(O)C(O)C(O)C1 | CI | 0 |
Cl.NCCC1(N)CCNCC1 | CI | 0 |
Br.NCCC1([N+](=O)[O-])CCNCC1 | CI | 0 |
CN1CCC(O)(C(C)(C)C)CC1.O=C(O)C(=O)O | CI | 0 |
CCCCN1C(CO)C(O)C(O)C(O)C1CO | CI | 0 |
COC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 | CI | 0 |
CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1 | CI | 0 |
O=C(Nc1ccccc1)Nc1ccccn1 | CI | 0 |
O=C(Nc1ccccc1)Nc1ccc([N+](=O)[O-])cn1 | CI | 0 |
O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc([N+](=O)[O-])cn1 | CI | 0 |
CSc1ccc(NC(=O)Nc2cc(C)ccn2)cc1 | CI | 0 |
Cc1cc(C)nc(NC(=O)Nc2ccccc2)c1 | CI | 0 |
COc1ccc(Cl)cc1NC(=O)Nc1cc(C)ccn1 | CI | 0 |
CCOC(=O)c1ccc(NC(=O)Nc2cc(C)ccn2)cc1 | CI | 0 |
CCc1ccccc1NC(=O)Nc1cc(C)ccn1 | CI | 0 |
Cc1cccc(NC(=O)Nc2cccc(Cl)c2Cl)n1 | CI | 0 |
Cc1ccnc(NC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1 | CI | 0 |
Cc1cccc(NC(=O)Nc2ccccc2)n1 | CI | 0 |
Cc1cccc(NC(=O)Nc2ccccc2Cl)n1 | CI | 0 |
Cc1ccnc(NC(=O)Nc2ccccc2Cl)c1 | CI | 0 |
Cc1ccnc(NC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1 | CI | 0 |
CSc1ccc(NC(=O)Nc2cccc(C)n2)cc1 | CI | 0 |
CSc1ccc(NC(=O)Nc2cc(C)cc(C)n2)cc1 | CI | 0 |
O=C(Nc1ccc([N+](=O)[O-])cn1)Nc1cc([N+](=O)[O-])ccc1F | CI | 0 |
Cc1ccnc(NC(=O)Nc2cc(F)ccc2F)c1 | CI | 0 |
Cc1cc(C)nc(NC(=O)Nc2cc(Cl)ccc2C)c1 | CI | 0 |
Cc1cccc(NC(=O)Nc2ccccc2F)n1 | CI | 0 |
O=C(Nc1ccccn1)Nc1cc(C(F)(F)F)ccc1Cl | CI | 0 |
Cc1cc(C)nc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 | CI | 0 |
O=C(Nc1ccc([N+](=O)[O-])cn1)Nc1ccccc1F | CI | 0 |
COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cc(C)ccn1 | CI | 0 |
Cc1ccnc(NC(=O)Nc2cc(Cl)ccc2Cl)c1 | CI | 0 |
CCOC(=O)c1ccc(NC(=O)Nc2ncccc2C)cc1 | CI | 0 |
CCOC(=O)c1ccc(NC(=O)Nc2ncc(Cl)cc2Cl)cc1 | CI | 0 |
CCOC(=O)c1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1 | CI | 0 |
COC(=O)c1ccc(C)cc1C1CN=NC12Cc1cc(C)ccc1C2=O | CI | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1ccc(C)cc1C2=O | CI | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1cc(C)ccc1C2=O | CI | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1c(C)cccc1C2=O | CI | 0 |
COC(=O)c1ccc(C)cc1C1CN=NC12Cc1c(C)cccc1C2=O | CI | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1cccc(C)c1C2=O | CI | 0 |
COC(=O)c1ccc(C)cc1C1CN=NC12Cc1cccc(C)c1C2=O | CI | 0 |
COC(=O)c1c(C)cccc1C1CN=NC12Cc1c(C)cccc1C2=O | CM | 1 |
COC(=O)c1ccccc1C1CN=NC12Cc1ccccc1C2=O | CI | 0 |
COC(=O)c1c(C)cccc1C1CN=NC12Cc1ccc(C)cc1C2=O | CM | 1 |
COC(=O)c1cc(C)ccc1C1CN=NC12Cc1cccc(C)c1C2=O | CI | 0 |
COC(=O)c1ccc(C)cc1C1CN=NC12Cc1cc(C)c(C)cc1C2=O | CI | 0 |
COC(=O)c1cccc(C)c1C1CN=NC12Cc1c(ccc(C)c1C)C2=O | CI | 0 |
COC(=O)c1cccc(C)c1C1CN=NC12Cc1cc(C)cc(C)c1C2=O | CI | 0 |
COC(=O)c1c(C)cccc1C1CN=NC12Cc1ccc(C)c(C)c1C2=O | CI | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1c(ccc(C)c1C)C2=O | CI | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1c(C)cc(C)cc1C2=O | CI | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1cc(C)cc(C)c1C2=O | CI | 0 |
COC(=O)c1c(C)cccc1C1CN=NC12Cc1cc(C)c(C)cc1C2=O | CI | 0 |
COC(=O)c1c(C)cccc1C1CN=NC12Cc1cc(C)cc(C)c1C2=O | CI | 0 |
COC(=O)c1cc(C)ccc1C1CN=NC12Cc1c(C)cc(C)cc1C2=O | CI | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1ccc(C)c(C)c1C2=O | CI | 0 |
COC(=O)c1cc(C)ccc1C1CN=NC12Cc1ccc(C)cc1C2=O | CI | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1cc(C)c(C)cc1C2=O | CI | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1c(C)ccc(C)c1C2=O | CI | 0 |
COC(=O)c1c(C)cccc1C1CN=NC12Cc1ccccc1C2=O | CM | 1 |
COC(=O)c1c(C)cccc1C1CN=NC12Cc1cccc(C)c1C2=O | CI | 0 |
Cc1ccccc1NC(=S)Nc1ccccn1 | CI | 0 |
COc1ccc(NC(=S)Nc2ccccn2)cc1 | CI | 0 |
CCOC(=O)c1ccc(NC(=S)Nc2ncccc2C)cc1 | CI | 0 |
Cc1cccnc1NC(=S)Nc1ccccc1Cl | CI | 0 |
Cc1cccnc1NC(=S)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
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