種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | ClCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl |
SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2 |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(C(=O)CCl)NC(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2 |
InChI | InChI | 1.03 | InChI=1S/C21H23ClN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15-,18-/m0/s1 |
InChIKey | InChI | 1.03 | YAWCSFNDFRSZKD-YJBOKZPZSA-N |