種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 11.02 | O=C2N(c1cnccc1)C(SC2)c3cc(OC)c(O)cc3CCCN4CCN(C)CC4 |
SMILES_CANONICAL | CACTVS | 3.352 | COc1cc([C@H]2SCC(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O |
SMILES | CACTVS | 3.352 | COc1cc([CH]2SCC(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CN1CCN(CC1)CCCc2cc(c(cc2[C@@H]3N(C(=O)CS3)c4cccnc4)OC)O |
SMILES | OpenEye OEToolkits | 1.7.0 | CN1CCN(CC1)CCCc2cc(c(cc2C3N(C(=O)CS3)c4cccnc4)OC)O |
InChI | InChI | 1.03 | InChI=1S/C23H30N4O3S/c1-25-9-11-26(12-10-25)8-4-5-17-13-20(28)21(30-2)14-19(17)23-27(22(29)16-31-23)18-6-3-7-24-15-18/h3,6-7,13-15,23,28H,4-5,8-12,16H2,1-2H3/t23-/m1/s1 |
InChIKey | InChI | 1.03 | XIVRJFPRMXOMLE-HSZRJFAPSA-N |