種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cc1c(Cl)c(C)cnc1CSc1nc2cc3OCCc3cc2[NH]1 |
InChI | InChI | 1.03 | InChI=1S/C17H16ClN3OS/c1-9-7-19-14(10(2)16(9)18)8-23-17-20-12-5-11-3-4-22-15(11)6-13(12)21-17/h5-7H,3-4,8H2,1-2H3,(H,20,21) |
InChIKey | InChI | 1.03 | ODAHTCFMDSLFIH-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cnc(CSc2[nH]c3cc4CCOc4cc3n2)c(C)c1Cl |
SMILES | CACTVS | 3.385 | Cc1cnc(CSc2[nH]c3cc4CCOc4cc3n2)c(C)c1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c(c1Cl)C)CSc2[nH]c3cc4c(cc3n2)OCC4 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c(c1Cl)C)CSc2[nH]c3cc4c(cc3n2)OCC4 |