種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cc1ccncc1NC(=O)C(C)c1cc(Cl)cc(OC2CC(=O)N2)c1 |
InChI | InChI | 1.06 | InChI=1S/C18H18ClN3O3/c1-10-3-4-20-9-15(10)21-18(24)11(2)12-5-13(19)7-14(6-12)25-17-8-16(23)22-17/h3-7,9,11,17H,8H2,1-2H3,(H,21,24)(H,22,23)/t11-,17+/m0/s1 |
InChIKey | InChI | 1.06 | NGODSAZXSLLARZ-APPDUMDISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](C(=O)Nc1cnccc1C)c2cc(Cl)cc(O[C@@H]3CC(=O)N3)c2 |
SMILES | CACTVS | 3.385 | C[CH](C(=O)Nc1cnccc1C)c2cc(Cl)cc(O[CH]3CC(=O)N3)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)[C@@H](C)c2cc(cc(c2)Cl)O[C@@H]3CC(=O)N3 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)C(C)c2cc(cc(c2)Cl)OC3CC(=O)N3 |