種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n2c(c1sc(nc1C)N)ccnc2Nc3ccc(N(C)C)cc3 |
InChI | InChI | 1.03 | InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21) |
InChIKey | InChI | 1.03 | WGPQOBMGPFXDSX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN(C)c1ccc(Nc2nccc(n2)c3sc(N)nc3C)cc1 |
SMILES | CACTVS | 3.370 | CN(C)c1ccc(Nc2nccc(n2)c3sc(N)nc3C)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1c(sc(n1)N)c2ccnc(n2)Nc3ccc(cc3)N(C)C |
SMILES | OpenEye OEToolkits | 1.7.2 | Cc1c(sc(n1)N)c2ccnc(n2)Nc3ccc(cc3)N(C)C |