種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C25H23F3N4O/c1-13(2)24(20(12-29)22(30)33-23-21(24)15(4)31-32-23)17-9-16(10-18(11-17)25(26,27)28)19-8-6-5-7-14(19)3/h5-11,13H,30H2,1-4H3,(H,31,32)/t24-/m0/s1 |
InChIKey | InChI | 1.03 | UBSNISIBQUMDAM-DEOSSOPVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C)C(=C(N)Oc4n[nH]c(C)c14)C#N |
SMILES | CACTVS | 3.385 | CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C)C(=C(N)Oc4n[nH]c(C)c14)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccccc1c2cc(cc(c2)C(F)(F)F)[C@@]3(c4c([nH]nc4OC(=C3C#N)N)C)C(C)C |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccccc1c2cc(cc(c2)C(F)(F)F)C3(c4c([nH]nc4OC(=C3C#N)N)C)C(C)C |