種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N(C(NCCC(c1oc(C)cc1)(O)C(F)(F)F)=O)c2cc(C)on2 |
InChI | InChI | 1.03 | InChI=1S/C14H16F3N3O4/c1-8-3-4-10(23-8)13(22,14(15,16)17)5-6-18-12(21)19-11-7-9(2)24-20-11/h3-4,7,22H,5-6H2,1-2H3,(H2,18,19,20,21)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | SFFCNDTYNHNJBV-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1onc(NC(=O)NCC[C@](O)(c2oc(C)cc2)C(F)(F)F)c1 |
SMILES | CACTVS | 3.385 | Cc1onc(NC(=O)NCC[C](O)(c2oc(C)cc2)C(F)(F)F)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc(o1)[C@@](CCNC(=O)Nc2cc(on2)C)(C(F)(F)F)O |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(o1)C(CCNC(=O)Nc2cc(on2)C)(C(F)(F)F)O |