種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1(C)N(C)c2nc(ncc2N(CC#C)C1=O)Nc3cc(F)c(c(c3)F)O |
InChI | InChI | 1.03 | InChI=1S/C17H15F2N5O2/c1-4-5-24-13-8-20-17(22-15(13)23(3)9(2)16(24)26)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 | IIBALDWMKAODIG-SECBINFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O |
SMILES | CACTVS | 3.385 | C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)CC#C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)CC#C |