種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1cccc(F)c1Cn4nc(Nc2nnc(s2)C(O)(c3nc(cs3)C)C)cc4 |
InChI | InChI | 1.03 | InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1 |
InChIKey | InChI | 1.03 | UXRSVTXAGGLLHU-SFHVURJKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1csc(n1)[C@](C)(O)c2sc(Nc3ccn(Cc4c(F)cccc4F)n3)nn2 |
SMILES | CACTVS | 3.385 | Cc1csc(n1)[C](C)(O)c2sc(Nc3ccn(Cc4c(F)cccc4F)n3)nn2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1csc(n1)[C@@](C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4F)F)O |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1csc(n1)C(C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4F)F)O |