種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(ccc1)N2C(=C(C(=O)OCCO)C(NC2=O)c3ccc(C#N)cc3)C |
SMILES_CANONICAL | CACTVS | 3.370 | CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO |
SMILES | CACTVS | 3.370 | CC1=C([CH](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO |
SMILES | OpenEye OEToolkits | 1.7.0 | CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO |
InChI | InChI | 1.03 | InChI=1S/C22H18F3N3O4/c1-13-18(20(30)32-10-9-29)19(15-7-5-14(12-26)6-8-15)27-21(31)28(13)17-4-2-3-16(11-17)22(23,24)25/h2-8,11,19,29H,9-10H2,1H3,(H,27,31)/t19-/m1/s1 |
InChIKey | InChI | 1.03 | XERLAFZWYABQAT-LJQANCHMSA-N |