種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C24H20ClF3N4O/c1-12(2)23(18(11-29)21(30)33-22-20(23)13(3)31-32-22)15-8-14(9-16(10-15)24(26,27)28)17-6-4-5-7-19(17)25/h4-10,12H,30H2,1-3H3,(H,31,32)/t23-/m0/s1 |
InChIKey | InChI | 1.03 | MHJHVTMVGRIZDH-QHCPKHFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3Cl)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)c3ccccc3Cl)C(=C(N)Oc4n[nH]c(C)c14)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccccc4Cl)C(C)C)C#N)N |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccccc4Cl)C(C)C)C#N)N |