種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n1nsc(c1c2c(O)cc(O)c(c2)CC)c3ccc(OCC)cc3 |
SMILES_CANONICAL | CACTVS | 3.370 | CCOc1ccc(cc1)c2snnc2c3cc(CC)c(O)cc3O |
SMILES | CACTVS | 3.370 | CCOc1ccc(cc1)c2snnc2c3cc(CC)c(O)cc3O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCc1cc(c(cc1O)O)c2c(snn2)c3ccc(cc3)OCC |
SMILES | OpenEye OEToolkits | 1.7.2 | CCc1cc(c(cc1O)O)c2c(snn2)c3ccc(cc3)OCC |
InChI | InChI | 1.03 | InChI=1S/C18H18N2O3S/c1-3-11-9-14(16(22)10-15(11)21)17-18(24-20-19-17)12-5-7-13(8-6-12)23-4-2/h5-10,21-22H,3-4H2,1-2H3 |
InChIKey | InChI | 1.03 | DUXCVYIPXRRATG-UHFFFAOYSA-N |