種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4C(CCCC4)C)CCN5C(C)CCCC5 |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[C@H]5C)cc4nc3c2 |
SMILES | CACTVS | 3.341 | C[CH]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[CH]5C)cc4nc3c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1CCCC[N@]1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CC[N@@]5CCCC[C@H]5C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCCCN1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCCCC5C |
InChI | InChI | 1.03 | InChI=1S/C31H41N5O2/c1-22-7-3-5-15-35(22)17-13-30(37)32-26-11-9-24-19-25-10-12-27(21-29(25)34-28(24)20-26)33-31(38)14-18-36-16-6-4-8-23(36)2/h9-12,19-23H,3-8,13-18H2,1-2H3,(H,32,37)(H,33,38)/t22-,23-/m1/s1 |
InChIKey | InChI | 1.03 | AFTOIBDEHJTNKF-DHIUTWEWSA-N |