種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(N2CCCN(C(=O)c1ccc(C(=O)O)cc1)CC2)CC(N)Cc3cc(F)c(F)cc3F |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CC(=O)N1CCCN(CC1)C(=O)c2ccc(cc2)C(O)=O)Cc3cc(F)c(F)cc3F |
SMILES | CACTVS | 3.341 | N[CH](CC(=O)N1CCCN(CC1)C(=O)c2ccc(cc2)C(O)=O)Cc3cc(F)c(F)cc3F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)N2CCCN(CC2)C(=O)C[C@@H](Cc3cc(c(cc3F)F)F)N)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)N2CCCN(CC2)C(=O)CC(Cc3cc(c(cc3F)F)F)N)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C23H24F3N3O4/c24-18-13-20(26)19(25)11-16(18)10-17(27)12-21(30)28-6-1-7-29(9-8-28)22(31)14-2-4-15(5-3-14)23(32)33/h2-5,11,13,17H,1,6-10,12,27H2,(H,32,33)/t17-/m1/s1 |
InChIKey | InChI | 1.03 | NXUBRAZWHJADLI-QGZVFWFLSA-N |