種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C16H18F5N3S/c1-14(4-5-25-13(22)24-14)10-6-9(11(17)7-12(10)18)8-23-15(2-3-15)16(19,20)21/h6-7,23H,2-5,8H2,1H3,(H2,22,24)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | XKONRMXLBXCJAM-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@]1(CCSC(=N1)N)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F |
SMILES | CACTVS | 3.385 | C[C]1(CCSC(=N1)N)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[C@]1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.5 | CC1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F |