種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)/C=C/c1ccc(cc1)C(/c1cc2c[NH]nc2cc1)=C(/CC)c1ccc(F)cc1Cl |
InChI | InChI | 1.03 | InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+ |
InChIKey | InChI | 1.03 | BURHGPHDEVGCEZ-KJGLQBJMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC\C(c1ccc(F)cc1Cl)=C(c2ccc(\C=C\C(O)=O)cc2)/c3ccc4n[nH]cc4c3 |
SMILES | CACTVS | 3.385 | CCC(c1ccc(F)cc1Cl)=C(c2ccc(C=CC(O)=O)cc2)c3ccc4n[nH]cc4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC/C(=C(/c1ccc(cc1)/C=C/C(=O)O)\c2ccc3c(c2)c[nH]n3)/c4ccc(cc4Cl)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=C(c1ccc(cc1)C=CC(=O)O)c2ccc3c(c2)c[nH]n3)c4ccc(cc4Cl)F |