smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O | CI | 0 |
C=CCC(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(N)=O | CI | 0 |
COCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccc(OC)cc1)C(N)=O | CI | 0 |
COCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccc(OC)cc1)C(=O)OC | CI | 0 |
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCOCc1ccccc1)C(N)=O | CI | 0 |
COC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C | CI | 0 |
COC(=O)CCc1ccc(CCC(=O)OC)cc1 | CI | 0 |
O=C(O)C=Cc1ccc(OS(=O)(=O)O)cc1.[KH] | CI | 0 |
COc1cc(C=CC(=O)O)ccc1OS(=O)(=O)O.[KH] | CI | 0 |
COc1cc(C(=O)O)ccc1OS(=O)(=O)O.[KH] | CI | 0 |
COC(=O)C(C#N)=C(NCCN)Nc1ccccc1 | CI | 0 |
C=CC(C)(C=Cc1ccc(O)cc1)CCC=C(C)C | CI | 0 |
Br.N=C(N)SCc1ccc(N=C=S)cc1 | CI | 0 |
Br.N=C(NN)SCc1ccc(N=C=S)cc1 | CI | 0 |
CCOC=C(C(=O)OC)S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
COCC(N=Cc1ccc([N+](=O)[O-])cc1)C(C)C | CI | 0 |
COCC(N=Cc1ccc(OC)cc1)C(C)C | CI | 0 |
COC(NC(=O)Nc1ccc(C)cc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
COC(NC(=O)Nc1ccccc1C)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)C(C(=O)OCC)C(NC(=O)Nc1cc(C(F)(F)F)ccc1OC)(C(F)(F)F)C(F)(F)F | CI | 0 |
CC(C)C(Cl)=NOC(NC(=O)Nc1ccc(Cl)c(Cl)c1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(Nc1ccc(C)cc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(Nc1ccc(C(=O)OCC)cc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)c1ccc(NC(NC(=O)CC)(C(F)(F)F)C(F)(F)F)cc1 | CI | 0 |
CCOC(=O)NC(Nc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(Nc1ccc(C(=O)O)cc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(Nc1cccc(F)c1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(Nc1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCC(=O)NC(NNS(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(Nc1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(Nc1ccc(F)cc1F)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(Nc1cc(Cl)ccc1OC)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(NCC(O)c1ccccc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCC(=O)NC(Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCCCOC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
COC(=O)NC(Nc1ccc(C)cc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
COC(=O)NC(Nc1ccc(Cl)cc1Cl)(C(F)(F)F)C(F)(F)F | CI | 0 |
CC(C)CCOC(=O)NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C(F)(F)F)C(F)(F)F | CI | 0 |
CCC(=O)NC(Nc1cccc(F)c1C)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCCCOC(=O)NC(Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CC(Cl)=NOC(=O)Nc1ccc(C)cc1 | CI | 0 |
CCC(Cl)=NOC(=O)Nc1ccc(F)c(Cl)c1 | CI | 0 |
CCCC(Cl)=NOC(=O)Nc1ccc(Br)cc1 | CI | 0 |
CCOC(=O)c1ccc(NC(=O)ON=C(Cl)C(C)C)cc1 | CI | 0 |
CC(Cl)=NOC(=O)Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCOC(=O)c1ccc(NC(=O)ON=C(Cl)CC)cc1 | CI | 0 |
CC(C)C(Cl)=NOC(=O)Nc1ccc(F)cc1 | CI | 0 |
COc1ccccc1NC(=O)ON=C(Cl)C(C)C | CI | 0 |
O=C(Nc1cccc(C(F)(F)F)c1)ON=C(Cl)CCl | CI | 0 |
CCOC(=O)c1ccc(NC(=O)ON=C(Cl)CCl)cc1 | CI | 0 |
CCCC(Cl)=NOC(=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
CC(C)C(Cl)=NOC(=O)Nc1cccc(Cl)c1 | CI | 0 |
CC(C)C(Cl)=NOC(=O)Nc1ccc(S(N)(=O)=O)cc1 | CI | 0 |
CC(C)C(Cl)=NOC(=O)Nc1cccc(F)c1 | CI | 0 |
CC(C)C(Cl)=NOC(=O)Nc1ccccc1F | CI | 0 |
CC(Cl)=NOC(=O)Nc1ccccc1C(F)(F)F | CI | 0 |
CC(C)C(Cl)=NOC(=O)Nc1ccc(F)cc1F | CI | 0 |
CC(C)C(Cl)=NOC(=O)Nc1ccc(OC(F)(F)F)cc1 | CI | 0 |
CCC(Cl)=NOC(=O)Nc1ccc(C#N)cc1 | CI | 0 |
CC(C)C(Cl)=NOC(=O)Nc1ccc(C#N)cc1 | CI | 0 |
CCCC(Cl)=NOC(=O)Nc1cc(C(F)(F)F)ccc1OC | CI | 0 |
CCCCOP(=O)(OCCCC)C(NS(=O)(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F | CI | 0 |
CCOC(=O)C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)P(=O)(OCC(C)C)OCC(C)C | CI | 0 |
CCOC(=O)C(NC(=O)NCc1ccc(F)cc1)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(F)(F)F | CI | 0 |
O=C(Nc1ccc(C(F)(F)F)cc1)NC(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)Nc1ccc(C)cc1)(OCC)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)Nc1ccc(Cl)cc1)(OC)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)Nc1ccccc1F)(OC)C(F)(F)F | CI | 0 |
CCOC(=O)C(O)(NC(=O)Nc1ccc(F)cc1)C(F)(F)F | CI | 0 |
NS(=O)(=O)c1ccc(NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 | CI | 0 |
O=C(O)c1ccc(NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 | CI | 0 |
CCOC(=O)C(NC(=O)CC)(Nc1ccc(F)cc1F)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)CC)(Nc1ccccc1F)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)CC)(Nc1ccccc1OC)C(F)(F)F | CI | 0 |
CCOC(=O)NC(OCc1ccccc1)(C(=O)OC)C(F)(F)F | CI | 0 |
CCC(=O)NC(Nc1ccccc1F)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCC(=O)NC(Nc1cccc(F)c1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(C)=O)(Nc1ccc(F)cc1)C(F)(F)F | CI | 0 |
NC(Cc1ccccc1CP(=O)(O)O)C(=O)O | CI | 0 |
NC(Cc1ccc(CP(=O)(O)O)cc1)C(=O)O | CI | 0 |
CC(OC(C)(C)C)C(NC(=O)C(N)CCCCNC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)O | CI | 0 |
CC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)O | CI | 0 |
COC(=O)C(C)(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccccc1 | CI | 0 |
NC(CCC(=O)NC(Cc1ccccc1)C(=O)NCP(=O)(O)O)C(=O)O | CI | 0 |
Cc1cc(N)ccc1C=O | CI | 0 |
COC(=O)c1cc(CN(C)C)c(O)c(CN(C)C)c1.Cl | CI | 0 |
CC(C)(C)Cc1cc(O)ccc1O | CM | 1 |
COC(=O)C=CCCC#Cc1ccccc1C#CCCC=CC(=O)OC | CI | 0 |
CCNC(=S)NN=Cc1cc(OC)ccc1O | CI | 0 |
CCNC(=S)NN=Cc1cc([N+](=O)[O-])ccc1O | CI | 0 |
CCN(CC)C(=S)NN=Cc1cc(OC)ccc1O | CI | 0 |
CCN(CC)C(=S)NN=Cc1cc([N+](=O)[O-])ccc1O | CI | 0 |
CNC(=NN)NS(=O)(=O)c1cc(C)c(Cl)cc1S | CI | 0 |
CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1.Cl | CI | 0 |
NC(=O)c1cccc(N=O)c1 | CI | 0 |
Cc1ccc(S(=O)(=O)NC(=N)N(C)N=O)cc1 | CI | 0 |
O=C(O)c1cc(O)c(O)c(O)c1 | CI | 0 |
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