種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cc1cc(Nc2ncc(C)c(n2)N2CC(CC#N)(C2)N2CCN(C)CC2)sn1 |
InChI | InChI | 1.06 | InChI=1S/C19H26N8S/c1-14-11-21-18(22-16-10-15(2)24-28-16)23-17(14)26-12-19(13-26,4-5-20)27-8-6-25(3)7-9-27/h10-11H,4,6-9,12-13H2,1-3H3,(H,21,22,23) |
InChIKey | InChI | 1.06 | VGBYAYCYPVFDTM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)C2(CC#N)CN(C2)c3nc(Nc4snc(C)c4)ncc3C |
SMILES | CACTVS | 3.385 | CN1CCN(CC1)C2(CC#N)CN(C2)c3nc(Nc4snc(C)c4)ncc3C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3)(CC#N)N4CCN(CC4)C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3)(CC#N)N4CCN(CC4)C)C |