smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)C(=NN)C(C(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2nc1O | CI | 0 |
CCOc1ccccc1NC(=O)C(=O)C(C(=NN)C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2nc1O | CI | 0 |
COC(=O)C(=NNC(N)=O)C(C(=O)C(=O)Nc1ccccc1OC)c1nc2ccc([N+](=O)[O-])cc2nc1O | CI | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc(Cl)cc2nc1O | CI | 0 |
COc1ccccc1NC(=O)C(=O)Cc1cnc2ccccc2n1 | CI | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Cl)cc2nc1O | CI | 0 |
Cc1cc(NC(=O)C(=O)Cc2cnc3ccccc3n2)c(S(=O)(=O)O)cc1Cl | CI | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1cccc(OC)c1)c1nc2ccc(Cl)cc2nc1O | CI | 0 |
Cc1ccccc1NC(=O)C(=O)Cc1cnc2ccccc2n1 | CI | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(Cl)cc1Cl)c1nc2ccc(Cl)cc2nc1O | CI | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc(Cl)cc2nc1O | CI | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(C)cc1C)c1nc2ccc(Cl)cc2nc1O | CI | 0 |
Clc1ccc(C2SCc3nc4ccccc4n32)cc1 | CI | 0 |
COc1ccc(C2SCc3nc4ccccc4n32)cc1 | CI | 0 |
Clc1ccc(C2SCc3nc4ccccc4n32)cc1Cl | CI | 0 |
Brc1ccccc1C1SCc2nc3ccccc3n21 | CI | 0 |
Fc1ccc(C2SCc3nc4ccccc4n32)cc1 | CI | 0 |
Brc1cccc(C2SCc3nc4ccccc4n32)c1 | CI | 0 |
Brc1ccc(C2SCc3nc4ccccc4n32)cc1 | CI | 0 |
Cc1cccc(C2SCc3nc4ccccc4n32)c1 | CI | 0 |
Clc1ccccc1C1SCc2nc3ccccc3n21 | CI | 0 |
Clc1cccc(C2SCc3nc4ccccc4n32)c1 | CI | 0 |
COc1cccc(C2SCc3nc4ccccc4n32)c1 | CI | 0 |
Clc1ccc(C2SCc3nc4ccccc4n32)c(Cl)c1 | CI | 0 |
Clc1cccc(C2SCc3nc4ccccc4n32)c1Cl | CI | 0 |
Clc1cccc(Cl)c1C1SCc2nc3ccccc3n21 | CA | 1 |
Fc1cccc(Cl)c1C1SCc2nc3ccccc3n21 | CA | 1 |
Fc1cccc(C2SCc3nc4ccccc4n32)c1F | CI | 0 |
Fc1ccc(C2SCc3nc4ccccc4n32)c(F)c1 | CI | 0 |
Fc1ccc(F)c(C2SCc3nc4ccccc4n32)c1 | CI | 0 |
Fc1cccc(F)c1C1SCc2nc3ccccc3n21 | CA | 1 |
Cc1ccccc1C1SCc2nc3ccccc3n21 | CI | 0 |
FC(F)(F)c1ccccc1C1SCc2nc3ccccc3n21 | CI | 0 |
FC(F)(F)c1cccc(C2SCc3nc4ccccc4n32)c1 | CI | 0 |
FC(F)(F)c1ccc(C2SCc3nc4ccccc4n32)cc1 | CI | 0 |
Fc1cccc(C2SCc3nc4ccccc4n32)c1 | CM | 1 |
Fc1ccccc1C1SCc2nc3ccccc3n21 | CM | 1 |
Clc1cc(Cl)cc(C2SCc3nc4ccccc4n32)c1 | CI | 0 |
Oc1cccc(C2SCc3nc4ccccc4n32)c1 | CM | 1 |
O=[N+]([O-])c1ccc(Cl)c(C2SCc3nc4ccccc4n32)c1 | CM | 1 |
O=[N+]([O-])c1cc(C2SCc3nc4ccccc4n32)ccc1Cl | CI | 0 |
O=[N+]([O-])c1ccc(Cl)cc1C1SCc2nc3ccccc3n21 | CI | 0 |
O=[N+]([O-])c1ccccc1C1SCc2nc3ccccc3n21 | CM | 1 |
O=[N+]([O-])c1cccc(C2SCc3nc4ccccc4n32)c1 | CI | 0 |
O=[N+]([O-])c1ccc(C2SCc3nc4ccccc4n32)cc1 | CI | 0 |
N#Cc1cccc(C2SCc3nc4ccccc4n32)c1 | CM | 1 |
FC(F)(F)c1cc(C2SCc3nc4ccccc4n32)cc(C(F)(F)F)c1 | CI | 0 |
Fc1ccc(C2SCc3nc4ccccc4n32)cc1Cl | CI | 0 |
Oc1ccc(C2SCc3nc4ccccc4n32)cc1 | CI | 0 |
Oc1ccccc1C1SCc2nc3ccccc3n21 | CI | 0 |
COc1ccccc1C1SCc2nc3ccccc3n21 | CI | 0 |
c1ccc(C2SCc3nc4ccccc4n32)cc1 | CI | 0 |
CC(=O)OC1SC(c2c(F)cccc2F)n2c1nc1ccccc12 | CM | 1 |
COc1ccccc1C1(C)SCc2nc3ccccc3n21 | CI | 0 |
Cc1ccc(C2SCc3nc4ccccc4n32)cc1 | CI | 0 |
Cc1ccc2c(c1)nc1n2C(c2c(F)cccc2F)SC1 | CI | 0 |
Cc1cc2nc3n(c2cc1C)C(c1c(F)cccc1F)SC3 | CM | 1 |
FC(F)(F)C1(c2ccccc2)SCc2nc3ccccc3n21 | CM | 1 |
CC(=O)Nc1ccc(C2SCc3nc4ccccc4n32)cc1 | CI | 0 |
CC(=O)Oc1ccc(C2SCc3nc4ccccc4n32)cc1 | CI | 0 |
Fc1cccc(F)c1C1SCc2nc3cc(Cl)ccc3n21 | CI | 0 |
O=[N+]([O-])c1ccc2c(c1)nc1n2C(c2c(F)cccc2F)SC1 | CM | 1 |
Fc1cccc(F)c1C1SCc2nc3cc(Cl)c(Cl)cc3n21 | CI | 0 |
Fc1cccc(F)c1C1SCc2nc3ccc(Cl)cc3n21 | CM | 1 |
O=[N+]([O-])c1ccc2nc3n(c2c1)C(c1c(F)cccc1F)SC3 | CI | 0 |
Cc1ccc2nc3n(c2c1)C(c1c(F)cccc1F)SC3 | CM | 1 |
O=C(O)c1ccc(C2SCc3nc4ccccc4n32)cc1 | CI | 0 |
Nc1ccc2nc3n(c2c1)C(c1c(F)cccc1F)SC3 | CI | 0 |
Nc1ccc2c(c1)nc1n2C(c2c(F)cccc2F)SC1 | CI | 0 |
CC1SC(c2c(F)cccc2F)n2c1nc1ccccc12 | CA | 1 |
CC1SC(c2c(F)cccc2Cl)n2c1nc1ccccc12 | CM | 1 |
COc1ccc2nc3n(c2c1)C(c1c(F)cccc1Cl)SC3 | CI | 0 |
COc1ccc2c(c1)nc1n2C(c2c(F)cccc2Cl)SC1 | CI | 0 |
COc1ccc2nc3n(c2c1)C(c1c(Cl)cccc1Cl)SC3 | CI | 0 |
COc1ccc2c(c1)nc1n2C(c2c(Cl)cccc2Cl)SC1 | CI | 0 |
NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
NC1(C(=O)O)C2CC3CC(C2)CC1C3 | CI | 0 |
CC(C)(N)CO[P+]([O-])=NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
N=C(CSS(=O)(=O)O)NCC12CC3CC(CC(C3)C1)C2 | CI | 0 |
NC(=S)NCC12CC3CC(CC(C3)C1)C2 | CI | 0 |
CC12CC3CC(C)(C1)CC(CNC(=N)CS)(C3)C2 | CI | 0 |
N=C(N)SC12CC3CC(CC(C3)C1)C2 | CI | 0 |
NCCSC12CC3CC(CC(C3)C1)C2 | CI | 0 |
CC12CC3CC(C)(C1)CC(SC(=N)N)(C3)C2 | CI | 0 |
N=C(CS)NCC1C2CC3CC(C2)CC1C3 | CI | 0 |
CC(CNC(=N)CSS(=O)(=O)O)OC12CC3CC(CC(C3)C1)C2 | CI | 0 |
CC12CC3CC(C)(C1)CC(SCCN)(C3)C2 | CI | 0 |
N=C(CSP(=O)(O)O)NCC12CC3CC(CC(C3)C1)C2 | CI | 0 |
CC(CN)OC12CC3CC(CC(C3)C1)C2 | CI | 0 |
CCOC(=O)CNC(=O)N(CC)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
CCOC(=O)C(C)NC(=O)N(C)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
CC12CC3(C)CC(C)(C1)CC(C(NC(C)(C)C)C(=O)O)(C2)C3 | CI | 0 |
NCCC1C2CC3CC(C2)CC1C3 | CI | 0 |
CC(=O)NC(=CC=CCC=O)SC12CC3CC(CC(C3)C1)C2 | CI | 0 |
CCN=C(CC(=O)C12CC3CC(CC(C3)C1)C2)N(CC)CC | CI | 0 |
NC1C2CC3CC(C2)CC1(N)C3 | CI | 0 |
NC(=S)NN=CC12CC3CC(CC(C3)C1)C2 | CI | 0 |
CC(=O)SSC12CC3CC(CC(C3)C1)C2 | CI | 0 |
CC12CC3CC(C)(C1)CC(N=[N+]=[N-])(C3)C2 | CI | 0 |
CC12CC3CC(C1)CC(N=[N+]=[N-])(C3)C2 | CI | 0 |
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