種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N(c1c(cccc1C)CC)C(=O)C(N(c2cc(nn2)C(C)(C)C)C(CC)=O)c3cnccc3 |
InChI | InChI | 1.03 | InChI=1S/C26H33N5O2/c1-7-18-12-9-11-17(3)23(18)28-25(33)24(19-13-10-14-27-16-19)31(22(32)8-2)21-15-20(29-30-21)26(4,5)6/h9-16,24H,7-8H2,1-6H3,(H,28,33)(H,29,30)/t24-/m1/s1 |
InChIKey | InChI | 1.03 | ATGHYXLOAJYKKJ-XMMPIXPASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N([C@@H](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3cc([nH]n3)C(C)(C)C |
SMILES | CACTVS | 3.385 | CCC(=O)N([CH](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3cc([nH]n3)C(C)(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1cccc(c1NC(=O)[C@@H](c2cccnc2)N(c3cc([nH]n3)C(C)(C)C)C(=O)CC)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCc1cccc(c1NC(=O)C(c2cccnc2)N(c3cc([nH]n3)C(C)(C)C)C(=O)CC)C |