種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)CN1C(=O)C(SC1=S)Cc2cc(OCC)c(O)c(Br)c2Br |
SMILES_CANONICAL | CACTVS | 3.341 | CCOc1cc(C[C@H]2SC(=S)N(CC(O)=O)C2=O)c(Br)c(Br)c1O |
SMILES | CACTVS | 3.341 | CCOc1cc(C[CH]2SC(=S)N(CC(O)=O)C2=O)c(Br)c(Br)c1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOc1cc(c(c(c1O)Br)Br)C[C@@H]2C(=O)N(C(=S)S2)CC(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CCOc1cc(c(c(c1O)Br)Br)CC2C(=O)N(C(=S)S2)CC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1 |
InChIKey | InChI | 1.03 | ABQHPGHMYXJJIV-MRVPVSSYSA-N |