種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CCOc1cc(ncc1C)CSc1nc2ccc3ncsc3c2[NH]1 |
InChI | InChI | 1.03 | InChI=1S/C17H16N4OS2/c1-3-22-14-6-11(18-7-10(14)2)8-23-17-20-12-4-5-13-16(15(12)21-17)24-9-19-13/h4-7,9H,3,8H2,1-2H3,(H,20,21) |
InChIKey | InChI | 1.03 | HKPVABDPZYJNNW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cc(CSc2[nH]c3c4scnc4ccc3n2)ncc1C |
SMILES | CACTVS | 3.385 | CCOc1cc(CSc2[nH]c3c4scnc4ccc3n2)ncc1C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOc1cc(ncc1C)CSc2[nH]c3c(n2)ccc4c3scn4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCOc1cc(ncc1C)CSc2[nH]c3c(n2)ccc4c3scn4 |