種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1NCCC1N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 |
InChI | InChI | 1.06 | InChI=1S/C23H21ClN4O2/c24-16-6-5-15-12-28(21-7-8-26-23(21)30)13-19(18(15)9-16)22(29)27-20-11-25-10-14-3-1-2-4-17(14)20/h1-6,9-11,19,21H,7-8,12-13H2,(H,26,30)(H,27,29)/t19-,21-/m1/s1 |
InChIKey | InChI | 1.06 | TUGUABFGTODCQJ-TZIWHRDSSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[C@@H]5CCNC5=O |
SMILES | CACTVS | 3.385 | Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[CH]5CCNC5=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)[C@@H]5CCNC5=O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)C5CCNC5=O |