種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(NO)CC(n1nnc(c1)CNC(=O)c2ccc(cc2)C)Cc4cc3ccccc3cc4 |
InChI | InChI | 1.03 | InChI=1S/C25H25N5O3/c1-17-6-9-20(10-7-17)25(32)26-15-22-16-30(29-27-22)23(14-24(31)28-33)13-18-8-11-19-4-2-3-5-21(19)12-18/h2-12,16,23,33H,13-15H2,1H3,(H,26,32)(H,28,31)/t23-/m1/s1 |
InChIKey | InChI | 1.03 | QIIHKUBWBJHTFJ-HSZRJFAPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@@H](CC(=O)NO)Cc3ccc4ccccc4c3 |
SMILES | CACTVS | 3.385 | Cc1ccc(cc1)C(=O)NCc2cn(nn2)[CH](CC(=O)NO)Cc3ccc4ccccc4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@H](Cc3ccc4ccccc4c3)CC(=O)NO |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)C(=O)NCc2cn(nn2)C(Cc3ccc4ccccc4c3)CC(=O)NO |