種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CCOC(Cn1cnc(c1)S(=O)(=O)n3c2nc(cnc2cc3)CCc4cc(cc(c4)OC)OC)=O |
InChI | InChI | 1.03 | InChI=1S/C23H25N5O6S/c1-4-34-22(29)14-27-13-21(25-15-27)35(30,31)28-8-7-20-23(28)26-17(12-24-20)6-5-16-9-18(32-2)11-19(10-16)33-3/h7-13,15H,4-6,14H2,1-3H3 |
InChIKey | InChI | 1.03 | GMHRLLCUAFMSGQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)Cn1cnc(c1)[S](=O)(=O)n2ccc3ncc(CCc4cc(OC)cc(OC)c4)nc23 |
SMILES | CACTVS | 3.385 | CCOC(=O)Cn1cnc(c1)[S](=O)(=O)n2ccc3ncc(CCc4cc(OC)cc(OC)c4)nc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCOC(=O)Cn1cc(nc1)S(=O)(=O)n2ccc3c2nc(cn3)CCc4cc(cc(c4)OC)OC |
SMILES | OpenEye OEToolkits | 2.0.6 | CCOC(=O)Cn1cc(nc1)S(=O)(=O)n2ccc3c2nc(cn3)CCc4cc(cc(c4)OC)OC |