smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCCCN(CCCC)[Cr](C#[O+])(C#[O+])(C#[O+])(C#[O+])C#[O+] | CI | 0 |
CCCC[PH](CCCC)(CCCC)[Fe-3](C#[O+])(C#[O+])(C#[O+])C#[O+] | CI | 0 |
C[PH](C)(C)[Fe-3](C#[O+])(C#[O+])(C#[O+])[PH](C)(C)C | CI | 0 |
CC(COC(=S)OCC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] | CI | 0 |
O=C(NCC(F)([N+](=O)[O-])[N+](=O)[O-])N(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-] | CI | 0 |
CC(C)(C)SSC(C)(C)C | CI | 0 |
CC(C)CCSSCCC(C)C | CI | 0 |
CCCCOC(=O)CSSCC(=O)OCCCC | CI | 0 |
CCCC(C)(C)SSC(C)(C)CCC | CI | 0 |
CCCCCCSSCCCCCC | CI | 0 |
CCOC(=O)C(CSSCC(NC(C)=O)C(=O)OCC)NC(C)=O | CI | 0 |
CC(C)(C#N)C(C)(C)SSC(C)(C)C(C)(C)C#N | CI | 0 |
CC(C)(C)C(C)(C)SSC(C)(C)C(C)(C)C | CI | 0 |
CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC | CI | 0 |
CCCCCCCCCCCSSCCCCCCCCCCC | CI | 0 |
N#CC(N=O)C(N)=O | CI | 0 |
CC(C)(C)[N+]([O-])=[N+]([O-])C(C)(C)C | CI | 0 |
Cl.N=C(N)SSC(=N)N | CM | 1 |
O=C(O)CCSSCCC(=O)O | CI | 0 |
CC(C)(C)SSCC(N)C(=O)O | CI | 0 |
O=[N+]([O-])C(=C(Cl)NCCO)C(Cl)=C(Cl)Br | CI | 0 |
O=[N+]([O-])C(=C(Cl)Cl)C(Cl)=C(Cl)Br | CI | 0 |
N#CCC(=O)NN=CC(O)C(O)C(O)C(O)CO | CI | 0 |
CCCCCCCCCCCCCCC(O)C[N+](C)(CCO)CCO.[Cl-] | CI | 0 |
C=CCC(C(=O)OC)=C(C(=O)OC)N(CCC)CCC | CI | 0 |
CCOC(=O)N=NC(=O)OCC | CI | 0 |
CCOC(=O)C(NC(=O)C(CCCCNP(=O)(OCC)OCC)NC(=O)C(C)NC(C)=O)C(C)C | CI | 0 |
CC(C)=CCOC(=O)C(C)=[N+]=[N-] | CI | 0 |
COCCOC(=O)C(C)=[N+]=[N-] | CI | 0 |
[N-]=[N+]=CC(=O)OCCCN=[N+]=[N-] | CI | 0 |
[N-]=[N+]=CC(=O)OCCCCl | CI | 0 |
[N-]=[N+]=CC(=O)OC(CCl)CCl | CI | 0 |
CCOC(=O)NN=C(CC)OCC | CI | 0 |
N#CCCC(C=O)(CCC#N)CCC#N | CI | 0 |
CCOCC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(N)=O | CI | 0 |
CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)OC(C)(C)C)C(=O)N(C)C | CI | 0 |
COCCC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(N)=O | CI | 0 |
C[N+](C)(C)C(CSSCC(C(O)=[OH+])[N+](C)(C)C)C(=O)[O-] | CI | 0 |
CN(C)CC[N+](C)(C)[B+][C-](O)O | CI | 0 |
N#CCCC(CCC#N)(CCC#N)NO | CI | 0 |
CCCC(CCC(N)=O)(CCC(N)=O)[N+](=O)[O-] | CI | 0 |
NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O | CI | 0 |
NC(=O)CCN(CCC(N)=O)CCC(N)=O | CI | 0 |
CCCC(CCN)(CCN)[N+](=O)[O-].Cl | CI | 0 |
CC(CCC(N)=O)(CCC(N)=O)[N+](=O)[O-] | CI | 0 |
NC(=O)CCC(CCC(N)=O)(CCC(N)=O)[N+](=O)[O-] | CI | 0 |
CCCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-] | CI | 0 |
CCC(CCN)(CCN)[N+](=O)[O-].Cl | CI | 0 |
CC(=O)C(CCC#N)(CCC#N)CCC#N | CI | 0 |
N#CCCC(CCC#N)(CCC#N)[N+](=O)[O-] | CI | 0 |
CCOC(=O)C=CC(O[Si](CC)(CC)CC)C(C)(C)C | CI | 0 |
CCOC(=O)C=CC(CC)O[Si](C(C)C)(C(C)C)C(C)C | CI | 0 |
CCOC(=O)C=CCCO[Si](C)(C)C(C)(C)C | CI | 0 |
COC(=O)CNC(=O)C=CC(O[Si](C)(C)C(C)(C)C)C(C=CC(=O)NCC(=O)OC)O[Si](C)(C)C(C)(C)C | CI | 0 |
CCOC(=O)C=CC(O)C(O)C=CC(=O)OCC | CI | 0 |
CC(=O)OCC=CC(O)C(C=CCOC(C)=O)O[Si](C)(C)C(C)(C)C | CI | 0 |
CC=CC(O[Si](C)(C)C(C)(C)C)C(O)C=CC(=O)OCC | CI | 0 |
COC=CC=C(C#N)C(=O)OC | CI | 0 |
CCOC(=O)NN=C(CC)NO | CI | 0 |
CCC(C#N)NC(=O)NC(C#N)CC | CI | 0 |
CC=C(F)P(=O)(OCC)OCC | CI | 0 |
O=C(NO)NCCCl | CI | 0 |
CN(N)C(=O)NCCCl | CI | 0 |
O=C(NCCC(F)([N+](=O)[O-])[N+](=O)[O-])NCCC(F)([N+](=O)[O-])[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])C(F)(CN(COCN(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])C(F)(CCNCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] | CI | 0 |
O=C(OCCC(F)([N+](=O)[O-])[N+](=O)[O-])OCC(F)([N+](=O)[O-])[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])C(F)(COCC(O)CO)[N+](=O)[O-] | CI | 0 |
CCC(=N)NNC(=O)OC(C)(C)C | CI | 0 |
CCOC(=O)NCC(=O)NCC(=O)NCC(N)=O.Cl | CI | 0 |
O=C(NCCCNCCCCNCCCNC(=O)C(F)(F)F)C(F)(F)F.O=C(O)C(F)(F)F | CI | 0 |
O=C(NCCNCCNC(=O)C(F)(F)F)C(F)(F)F.O=C(O)C(F)(F)F | CI | 0 |
CCSC(C(COC(C)=O)OC(C)=O)S(=O)CC | CI | 0 |
CCCCCCCCC#CCCCCCCC(F)C(=O)O | CI | 0 |
CCC#CCCCCCCCCC(F)C(=O)O | CI | 0 |
CCCCCCCCC=CCCCCCCC(F)C(=O)O | CM | 1 |
CC(C)(C)C(=O)C(C#N)C(=O)C(C)(C)C | CI | 0 |
CC(=O)C(C(=O)C(C)(C)C)C(=O)C(C)(C)C | CI | 0 |
CC(C)(C)C(=O)C=C(OB(F)F)C(C)(C)C | CI | 0 |
CC(C)(C)C(=O)C(N)C(=O)C(C)(C)C | CI | 0 |
CC(=O)ONC(C(=O)C(C)(C)C)C(=O)C(C)(C)C | CI | 0 |
CC(C)(C)C(=O)C(C(=O)C(C)(C)C)C(=O)C(C)(C)C | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(C)(C)O | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(C(F)(F)F)C(F)(F)F | CI | 0 |
CCCCCCOP(=O)(OCCCCCC)OC(C(=O)OC)C(F)(F)F | CI | 0 |
CCOC(=O)C(O)(NC(C)=O)C(F)(F)F | CI | 0 |
C=CC(=O)NC(O)(C(=O)OCC)C(F)(F)F | CI | 0 |
CC(C)CC(=O)NC(NC(C)C)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)CC(C)C)(NC(C)C)C(F)(F)F | CI | 0 |
C=CCNC(=O)NNC(O)(C(=O)OCC)C(F)(F)F | CI | 0 |
CCCCCCSCCC(C)=NOC | CI | 0 |
CC(=NN)C(C)=NN=C(C)C(C)=NN | CI | 0 |
CC(=NN)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=NN | CI | 0 |
CC(=NN)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=NN | CI | 0 |
CCCCCCSCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O | CI | 0 |
O=C(NCCCCNCCCNC(=O)C(F)(F)F)C(F)(F)F.O=C(O)C(F)(F)F | CI | 0 |
CC(=O)NCCCCNCCCNC(C)=O.Cl | CI | 0 |
CC(C)(C)OC(=O)N(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F | CI | 0 |
CC(C)(C)OC(=O)N(CCCN)CCCCN | CI | 0 |
CC(=O)N(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.