種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc1ccc(cc1)COC3=NC(Cl)=C2C=CC(N2C3=O)C(=O)N4CCCC4 |
SMILES_CANONICAL | CACTVS | 3.341 | Fc1ccc(COC2=NC(=C3C=C[C@H](N3C2=O)C(=O)N4CCCC4)Cl)cc1 |
SMILES | CACTVS | 3.341 | Fc1ccc(COC2=NC(=C3C=C[CH](N3C2=O)C(=O)N4CCCC4)Cl)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1COC2=NC(=C3C=C[C@H](N3C2=O)C(=O)N4CCCC4)Cl)F |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1COC2=NC(=C3C=CC(N3C2=O)C(=O)N4CCCC4)Cl)F |
InChI | InChI | 1.03 | InChI=1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,15H,1-2,9-11H2/t15-/m0/s1 |
InChIKey | InChI | 1.03 | HPAFVLDARQIHPU-HNNXBMFYSA-N |