種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1cccc(c1)C(OC(=O)C)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O |
SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)O[C@H](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3cccc(Cl)c3 |
SMILES | CACTVS | 3.341 | CC(=O)O[CH](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3cccc(Cl)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)O[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)OC(c1cccc(c1)Cl)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O |
InChI | InChI | 1.03 | InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | OVSAMUIBGQSLDC-INIZCTEOSA-N |