![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
PDBeChem : Molecule Descriptors
Molecule : 9GU
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H14F3N5O/c15-14(16,17)11-1-3-12(4-2-11)20-7-9-21(10-8-20)13(23)22-6-5-18-19-22/h1-6H,7-10H2 |
2 |
InChIKey
|
InChI |
1.03 |
HHQYTTYRIFYYCO-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C1N(CCN(C1)C(n2nncc2)=O)c3ccc(C(F)(F)F)cc3 |
4 |
SMILES
|
CACTVS |
3.385 |
FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3 |
|