種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1 |
InChIKey | InChI | 1.03 | RSMYFSPOTCDHHJ-GOSISDBHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1nnc2ccc(nn12)N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4 |
SMILES | CACTVS | 3.385 | COc1nnc2ccc(nn12)N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[CH]5C)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)OC)C |
SMILES | OpenEye OEToolkits | 2.0.5 | CC1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)OC)C |