種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C21H23N5O5S/c1-13(2)32(28,29)18-8-6-5-7-15(18)24-20-22-12-23-21(26-20)25-16-11-14(19(27)31-4)9-10-17(16)30-3/h5-13H,1-4H3,(H2,22,23,24,25,26) |
InChIKey | InChI | 1.06 | WOTRNTLJTKFKBA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1 |
SMILES | CACTVS | 3.385 | COC(=O)c1ccc(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)C(=O)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(ccc3OC)C(=O)OC |