種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C20H15FN6O2/c1-11-8-17(29-25-11)13-9-15(21)19-24-23-18(27(19)10-13)12(2)26-7-5-16-14(20(26)28)4-3-6-22-16/h3-10,12H,1-2H3/t12-/m1/s1 |
InChIKey | InChI | 1.03 | MUXVJMKIENAXGE-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5 |
SMILES | CACTVS | 3.385 | C[CH](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1cc(on1)c2cc(c3nnc(n3c2)[C@@H](C)N4C=Cc5c(cccn5)C4=O)F |
SMILES | OpenEye OEToolkits | 2.0.4 | Cc1cc(on1)c2cc(c3nnc(n3c2)C(C)N4C=Cc5c(cccn5)C4=O)F |