種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1ccc(cc1)C4(CCN(c2ncnc3c2ccn3)CC4)CN |
SMILES_CANONICAL | CACTVS | 3.341 | NCC1(CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 |
SMILES | CACTVS | 3.341 | NCC1(CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl |
InChI | InChI | 1.03 | InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) |
InChIKey | InChI | 1.03 | QOZMRRGNAZNWDN-UHFFFAOYSA-N |