Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C16H16F3N3O4/c1-8-4-3-5-9(2)21(8)15-20-14(23)11-6-10(16(17,18)19)7-12(22(24)25)13(11)26-15/h6-9H,3-5H2,1-2H3/t8-,9+ |
InChIKey | InChI | 1.03 | AFGNZAKVTALLAQ-DTORHVGOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCC[C@@H](C)N1C2=NC(=O)c3cc(cc(c3O2)[N+]([O-])=O)C(F)(F)F |
SMILES | CACTVS | 3.385 | C[CH]1CCC[CH](C)N1C2=NC(=O)c3cc(cc(c3O2)[N+]([O-])=O)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1CCC[C@@H](N1C2=NC(=O)c3cc(cc(c3O2)[N+](=O)[O-])C(F)(F)F)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1CCCC(N1C2=NC(=O)c3cc(cc(c3O2)[N+](=O)[O-])C(F)(F)F)C |