種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1 |
InChIKey | InChI | 1.03 | RZUOCXOYPYGSKL-GOSISDBHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[C@H](CO)c4ccc(Cl)c(F)c4 |
SMILES | CACTVS | 3.385 | Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[CH](CO)c4ccc(Cl)c(F)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | Cn1c(ccn1)Nc2nccc(n2)C3=CC(=O)N(C=C3)[C@H](CO)c4ccc(c(c4)F)Cl |
SMILES | OpenEye OEToolkits | 2.0.5 | Cn1c(ccn1)Nc2nccc(n2)C3=CC(=O)N(C=C3)C(CO)c4ccc(c(c4)F)Cl |