種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C1C(=NC(N1CC(=O)O)C(N)C)Cc2ccccc2 |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](N)[C@H]1N=C(Cc2ccccc2)C(=O)N1CC(O)=O |
SMILES | CACTVS | 3.341 | C[CH](N)[CH]1N=C(Cc2ccccc2)C(=O)N1CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C1N=C(C(=O)N1CC(=O)O)Cc2ccccc2)N |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C1N=C(C(=O)N1CC(=O)O)Cc2ccccc2)N |
InChI | InChI | 1.03 | InChI=1S/C14H17N3O3/c1-9(15)13-16-11(7-10-5-3-2-4-6-10)14(20)17(13)8-12(18)19/h2-6,9,13H,7-8,15H2,1H3,(H,18,19)/t9-,13-/m0/s1 |
InChIKey | InChI | 1.03 | IGZCWBWPHPOBFS-ZANVPECISA-N |