種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C20H23N5O4S/c1-13(2)30(26,27)18-8-6-5-7-15(18)23-19-21-12-22-20(25-19)24-16-11-14(28-3)9-10-17(16)29-4/h5-13H,1-4H3,(H2,21,22,23,24,25) |
InChIKey | InChI | 1.06 | PGEVTSPIPOQOQQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1 |
SMILES | CACTVS | 3.385 | COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(ccc3OC)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(ccc3OC)OC |