種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1ccc(c(F)c1)C32N=C(SCC3CC(OC2)CF)N |
InChI | InChI | 1.03 | InChI=1S/C14H15F3N2OS/c15-5-10-3-8-6-21-13(18)19-14(8,7-20-10)11-2-1-9(16)4-12(11)17/h1-2,4,8,10H,3,5-7H2,(H2,18,19)/t8-,10+,14-/m0/s1 |
InChIKey | InChI | 1.03 | HUZWRILIHNBINL-HNXYLICVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c3ccc(F)cc3F |
SMILES | CACTVS | 3.385 | NC1=N[C]2(CO[CH](CF)C[CH]2CS1)c3ccc(F)cc3F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(=N3)N)CF |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1F)F)C23COC(CC2CSC(=N3)N)CF |