種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C18H20F3N3O5/c1-10(4-2-3-5-13(25)24-28)22-14-15(17(27)16(14)26)23-11-6-8-12(9-7-11)29-18(19,20)21/h6-10,22-23,28H,2-5H2,1H3,(H,24,25)/t10-/m1/s1 |
InChIKey | InChI | 1.03 | WFKNHSZTAURQLQ-SNVBAGLBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCCCC(=O)NO)NC1=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)C1=O |
SMILES | CACTVS | 3.385 | C[CH](CCCCC(=O)NO)NC1=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](CCCCC(=O)NO)NC1=C(C(=O)C1=O)Nc2ccc(cc2)OC(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(CCCCC(=O)NO)NC1=C(C(=O)C1=O)Nc2ccc(cc2)OC(F)(F)F |