種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(C(=O)Nc1ncc(s1)Cc2cc(ccc2)OCc3nnn(c3)Cc4ccccc4)Sc5nc(C)cc(C)n5 |
InChI | InChI | 1.03 | InChI=1S/C28H27N7O2S2/c1-19-11-20(2)31-28(30-19)38-18-26(36)32-27-29-14-25(39-27)13-22-9-6-10-24(12-22)37-17-23-16-35(34-33-23)15-21-7-4-3-5-8-21/h3-12,14,16H,13,15,17-18H2,1-2H3,(H,29,32,36) |
InChIKey | InChI | 1.03 | YWLNYZXFIAFWSF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)cn2)n1 |
SMILES | CACTVS | 3.385 | Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)cn2)n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(nn4)Cc5ccccc5)C |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc(c3)OCc4cn(nn4)Cc5ccccc5)C |