種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)CN |
SMILES_CANONICAL | CACTVS | 3.341 | NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4 |
SMILES | CACTVS | 3.341 | NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl |
InChI | InChI | 1.03 | InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24) |
InChIKey | InChI | 1.03 | KCWPSUKJCKZEAO-UHFFFAOYSA-N |