smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)C(Cc1ccccc1)OC(=O)C(N)CC(=O)O | CI | 0 |
CC(=O)OC(C(=O)NNC(=O)OC(C)(C)C)c1ccccc1 | CI | 0 |
O=C(O)CC(NC(=O)C(F)(F)F)C(=O)NC(Cc1ccc(O)cc1)C(=O)O | CI | 0 |
COC(C(=O)NN)c1ccccc1.Cl | CI | 0 |
CC(Oc1ccccc1)C(=O)NNC(=O)OC(C)(C)C | CI | 0 |
CC(=O)NC(Cc1ccccc1)NC(=O)O | CI | 0 |
CC(Oc1ccccc1)C(=O)NN | CI | 0 |
COC(=O)NC(Cc1ccccc1)NC(C)=O | CI | 0 |
COC(Cc1ccccc1)NC(C)=O | CI | 0 |
CCCN(CCC)C(=S)NN=C(C)c1ccccc1O | CI | 0 |
O=CC(=C(I)I)c1ccccc1 | CI | 0 |
CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)NNC(=O)OC(C)(C)C | CI | 0 |
CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NNC(=O)OC(C)(C)C | CI | 0 |
CCOC(=O)CCC(NC(=O)C(CCC(=O)OCC)NC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(C)=O)C(=O)NNC(=O)OC(C)(C)C | CI | 0 |
CCOC(=O)CCC(NC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCC)C(=O)OCC | CI | 0 |
CC(C)(C)OC(=O)NC(CCC(=O)OCc1ccccc1)C(=O)NCCCO | CI | 0 |
CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NNC(=O)OC(C)(C)C | CI | 0 |
CCOC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)OC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CC(=O)OC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CC(=O)OCC)C(=O)OCC | CI | 0 |
CCOC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1 | CI | 0 |
CCOC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)OC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CC(=O)OC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CC(=O)OC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CC(=O)OC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CC(=O)OCC)C(=O)OCC | CI | 0 |
CCOC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)OCC | CI | 0 |
CCOC(=O)CC(NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)OCC | CI | 0 |
CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)OC)C(=O)NC(CC(=O)OC)C(=O)NC(CCC(=O)OCC)C(=O)OCC | CI | 0 |
CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)OCC | CI | 0 |
CCOC(=O)CCC(NC(=O)CNC(=O)CNC(=O)C(CCC(=O)OCC)NC(=O)C(CCC(=O)OCC)NC(=O)C(CCC(=O)OCC)NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)OCC | CI | 0 |
Cl.NNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1 | CI | 0 |
COC(=O)NC(Cc1ccccc1)NC(=O)OC(C)(C)C | CI | 0 |
CC(NC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C | CI | 0 |
O=C(CC(NC(=O)C(F)(F)F)C(=O)O)OCc1ccccc1 | CI | 0 |
COC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C | CI | 0 |
CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)NN.Cl | CI | 0 |
CCOC(=O)CCC(NC(=O)C(N)c1ccc([N+](=O)[O-])cc1)C(=O)NC(CCC(=O)OCC)C(=O)OCC.Cl | CI | 0 |
COC(=O)CCC(NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(C)=O)C(N)=O | CI | 0 |
CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)OCC | CI | 0 |
CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)OCC | CI | 0 |
CCOC(=O)C(NC(=O)OCc1ccccc1)C(=O)O.[NaH] | CI | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)C(CS)NC(=O)OC(C)(C)C | CI | 0 |
COC(=O)C(Cc1cccc(OC)c1)NC(=O)OC(C)(C)C | CI | 0 |
O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)O | CI | 0 |
CC(C)=NOC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OC(C)(C)C | CI | 0 |
CC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O | CI | 0 |
CNC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C | CI | 0 |
CC(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(N)=O | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O | CI | 0 |
CC(NC(=O)C(NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C(C)C)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | CI | 0 |
CC(NC(=O)C(NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | CI | 0 |
COC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)OCc1ccccc1 | CI | 0 |
COC(=O)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)OC)C(=O)NC(CC(=O)OC)C(=O)NC(CC(=O)OC)C(=O)NC(CC(=O)OC)C(=O)NC(CC(=O)OC)C(=O)NN.Cl | CI | 0 |
O=[Sb](O)(O)c1ccccc1 | CI | 0 |
O=C(O)CCCc1ccc(N(CCCl)OCCCl)cc1 | CI | 0 |
CNN=C(C=Cc1ccccc1)C(C)C | CI | 0 |
NC(Cc1ccc(O)c(O)c1)P(=O)(O)O | CI | 0 |
CCOP(=O)(OCC)C(N)Cc1ccc(OC)c(OC)c1.O=C(O)C(=O)O | CI | 0 |
CCOP(C)(=O)C(N)Cc1ccc(OC)c(OC)c1.O=C(O)C(=O)O | CI | 0 |
CCOP(C)(=O)C(Cc1ccc(OC)c(OC)c1)=NO | CI | 0 |
NC(c1ccccc1)P(=O)(O)O | CI | 0 |
CCNC(=O)CNC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C | CM | 1 |
COC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(NC(=O)CCCC(C)=O)cc1)C(=O)NC(CCC(=O)OC)C(=O)OC | CI | 0 |
CNC(=O)CCC(NC(C)=O)C(=O)NC(Cc1ccc(NC(=O)CCCCC(C)=O)cc1)C(=O)NC(CCC(=O)NC)C(=O)NC | CI | 0 |
COC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCC(=O)OC)C(=O)OC | CI | 0 |
CC(C)(C)OC(=O)NCCc1ccc(N)cc1.Cl | CI | 0 |
CCCC[S+](N)(=O)CCC(N)P(=O)(O)O.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1 | CI | 0 |
COP(C)(=O)C(Cc1ccccc1)=NO | CI | 0 |
C[S+](N)(=O)CCC(N)P(=O)(O)O.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1 | CI | 0 |
CP(=O)(O)C(N)c1ccccc1 | CI | 0 |
N#CSC#Cc1ccc(C#CSC#N)cc1 | CI | 0 |
CNC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)NC | CI | 0 |
CNC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(NC(=O)CCCCC(C)=O)cc1)C(=O)NCC(=O)NC | CI | 0 |
CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)OCC | CI | 0 |
NCCCCC(NC(=O)OCc1ccccc1)C(=O)NCC(N)=O | CI | 0 |
CC(C)(NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)O | CI | 0 |
CCOC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1 | CI | 0 |
CCOC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1 | CI | 0 |
CC(C)C(=O)C=Cc1ccc(Cl)cc1Cl | CI | 0 |
CC(C)C(=O)C=Cc1c(Cl)cccc1Cl | CI | 0 |
CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)O)C(O)c1ccccc1 | CI | 0 |
CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(NC(=O)OCc1ccccc1)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C | CI | 0 |
COC(=O)C(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(O)c1ccccc1 | CI | 0 |
CC(C)(C)OC(=O)NCCCCC(NC(=O)c1ccccc1)C(N)=O | CI | 0 |
CC(C)(C)OC(=O)NCCCCC(N)NC(=O)c1ccccc1.O=C(O)C(F)(F)F | CI | 0 |
CC(C)(C)OC(=O)NCCCCC(NC(=O)OCc1ccccc1)C(N)=O | CI | 0 |
CC(C)CC(C(N)=O)C(=O)NC(Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C | CI | 0 |
CC(C)CC(NC=O)C(=O)NC(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)OC(C)(C)C | CI | 0 |
CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(C)(C)C(N)=O | CI | 0 |
CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(N)=O | CM | 1 |
CC(OC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 | CI | 0 |
CC(=O)C=C(C=NO)c1ccccc1 | CI | 0 |
CC(CC(O)(C=NO)c1ccccc1)=NO | CI | 0 |
NC(Cc1ccc(B(O)O)cc1)C(=O)NC(CO)CO | CI | 0 |
Cl.O=[N+]([O-])c1ccc(C[N+]([O-])(CCCl)CCCl)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(CN(CCCl)OCCCl)cc1 | CI | 0 |
Cc1ccccc1NC(=N)NC#N | CI | 0 |
CCOP(=O)(OCC)C(NC(=O)C(C(F)(F)F)C(F)(F)F)c1ccccc1 | CI | 0 |
CC(C)N(C(F)=NC(=O)Nc1ccccc1C(F)(F)F)C(C)C | CI | 0 |
[N-]=[N+]=NS(=O)(=O)c1cccc([N+](=O)[O-])c1 | CI | 0 |
N#CC(N)=C(C#N)N=CNCc1ccccc1 | CI | 0 |
COc1ccc(CNC=NC(C#N)=C(N)C#N)cc1OC | CI | 0 |
N#CC(N)=C(C#N)N=CNc1ccccc1N | CI | 0 |
N#CC(N)=C(C#N)N=CNc1ccc(N)cc1 | CI | 0 |
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