種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C17H15F2N5O2/c1-4-5-24-9(2)16(26)23(3)13-8-20-17(22-15(13)24)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1 |
InChIKey | InChI | 1.03 | DYKLQWQETZOVEI-SECBINFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O |
SMILES | CACTVS | 3.385 | C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C |