種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n1c(c(sc1NC)c2nc(ncc2)Nc3ccc(O)cc3)C |
SMILES_CANONICAL | CACTVS | 3.341 | CNc1sc(c(C)n1)c2ccnc(Nc3ccc(O)cc3)n2 |
SMILES | CACTVS | 3.341 | CNc1sc(c(C)n1)c2ccnc(Nc3ccc(O)cc3)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(sc(n1)NC)c2ccnc(n2)Nc3ccc(cc3)O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(sc(n1)NC)c2ccnc(n2)Nc3ccc(cc3)O |
InChI | InChI | 1.03 | InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20) |
InChIKey | InChI | 1.03 | OTMLAWRVLMYMDF-UHFFFAOYSA-N |