種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(C(NC(=O)c1nc(cc1)c2cc(F)c(Cl)cc2)c3sc(c(C)n3)CO)N |
InChI | InChI | 1.03 | InChI=1S/C18H18ClFN4O2S/c1-9-16(8-25)27-18(22-9)15(7-21)24-17(26)14-5-4-13(23-14)10-2-3-11(19)12(20)6-10/h2-6,15,23,25H,7-8,21H2,1H3,(H,24,26)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | TYOUIZRAPWQCSE-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(sc1CO)[C@H](CN)NC(=O)c2[nH]c(cc2)c3ccc(Cl)c(F)c3 |
SMILES | CACTVS | 3.385 | Cc1nc(sc1CO)[CH](CN)NC(=O)c2[nH]c(cc2)c3ccc(Cl)c(F)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(sc(n1)[C@H](CN)NC(=O)c2ccc([nH]2)c3ccc(c(c3)F)Cl)CO |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(sc(n1)C(CN)NC(=O)c2ccc([nH]2)c3ccc(c(c3)F)Cl)CO |