種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1ccc(c2c1C(C(=O)N2)NNC(=O)C(c3ccc(O)cc3)C)C |
InChI | InChI | 1.03 | InChI=1S/C18H18ClN3O3/c1-9-3-8-13(19)14-15(9)20-18(25)16(14)21-22-17(24)10(2)11-4-6-12(23)7-5-11/h3-8,10,16,21,23H,1-2H3,(H,20,25)(H,22,24)/t10-,16?/m0/s1 |
InChIKey | InChI | 1.03 | QYEVTRORXICGHU-VQVVDHBBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](C(=O)NN[C@H]1C(=O)Nc2c(C)ccc(Cl)c12)c3ccc(O)cc3 |
SMILES | CACTVS | 3.385 | C[CH](C(=O)NN[CH]1C(=O)Nc2c(C)ccc(Cl)c12)c3ccc(O)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1ccc(c2c1NC(=O)C2NNC(=O)[C@@H](C)c3ccc(cc3)O)Cl |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1ccc(c2c1NC(=O)C2NNC(=O)C(C)c3ccc(cc3)O)Cl |