種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C20H20N4O2/c1-14-11-15(2)23(21-14)20-12-18(7-8-19(20)24(25)26)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11-12H,9-10,13H2,1-2H3 |
InChIKey | InChI | 1.03 | PNNJMGGZMFGNDB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)n(n1)c2cc(ccc2[N+]([O-])=O)N3CCc4ccccc4C3 |
SMILES | CACTVS | 3.385 | Cc1cc(C)n(n1)c2cc(ccc2[N+]([O-])=O)N3CCc4ccccc4C3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(n(n1)c2cc(ccc2[N+](=O)[O-])N3CCc4ccccc4C3)C |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(n(n1)c2cc(ccc2[N+](=O)[O-])N3CCc4ccccc4C3)C |