種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc1cc(F)cc(Cl)c1Nc4c(Cl)cc2c(C(=O)C(=CN2c3ccccc3C(=O)O)C(=O)O)c4 |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)C1=CN(c2ccccc2C(O)=O)c3cc(Cl)c(Nc4c(F)cc(F)cc4Cl)cc3C1=O |
SMILES | CACTVS | 3.341 | OC(=O)C1=CN(c2ccccc2C(O)=O)c3cc(Cl)c(Nc4c(F)cc(F)cc4Cl)cc3C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)C(=O)O)N2C=C(C(=O)c3c2cc(c(c3)Nc4c(cc(cc4Cl)F)F)Cl)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)C(=O)O)N2C=C(C(=O)c3c2cc(c(c3)Nc4c(cc(cc4Cl)F)F)Cl)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C23H12Cl2F2N2O5/c24-14-8-19-12(7-17(14)28-20-15(25)5-10(26)6-16(20)27)21(30)13(23(33)34)9-29(19)18-4-2-1-3-11(18)22(31)32/h1-9,28H,(H,31,32)(H,33,34) |
InChIKey | InChI | 1.03 | OEMJXSVJXPIFMA-UHFFFAOYSA-N |