種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N(c1ccc(C(C)(C)C)cc1)(C(C(NCCC(OCC)=O)=O)c2cnccc2)C(=O)CC |
InChI | InChI | 1.03 | InChI=1S/C25H33N3O4/c1-6-21(29)28(20-12-10-19(11-13-20)25(3,4)5)23(18-9-8-15-26-17-18)24(31)27-16-14-22(30)32-7-2/h8-13,15,17,23H,6-7,14,16H2,1-5H3,(H,27,31)/t23-/m1/s1 |
InChIKey | InChI | 1.03 | XNMCYXJNJDNZGB-HSZRJFAPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)CCNC(=O)[C@H](N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c2cccnc2 |
SMILES | CACTVS | 3.385 | CCOC(=O)CCNC(=O)[CH](N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c2cccnc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NCCC(=O)OCC |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCCC(=O)OCC |