種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(C(=O)Nc1cc(C)cnc1)N1CCCCC1c1cccn1C |
InChI | InChI | 1.06 | InChI=1S/C18H22N4O2/c1-13-10-14(12-19-11-13)20-17(23)18(24)22-9-4-3-6-16(22)15-7-5-8-21(15)2/h5,7-8,10-12,16H,3-4,6,9H2,1-2H3,(H,20,23)/t16-/m1/s1 |
InChIKey | InChI | 1.06 | LOEKIZPFXJEWMS-MRXNPFEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cccc1[C@H]2CCCCN2C(=O)C(=O)Nc3cncc(C)c3 |
SMILES | CACTVS | 3.385 | Cn1cccc1[CH]2CCCCN2C(=O)C(=O)Nc3cncc(C)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cnc1)NC(=O)C(=O)N2CCCC[C@@H]2c3cccn3C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cnc1)NC(=O)C(=O)N2CCCCC2c3cccn3C |