種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Ic1ccc(c(F)c1)Nc2cc(F)cc(OCCC(O)CO)c2C(=O)N |
InChI | InChI | 1.03 | InChI=1S/C17H17F2IN2O4/c18-9-5-14(22-13-2-1-10(20)7-12(13)19)16(17(21)25)15(6-9)26-4-3-11(24)8-23/h1-2,5-7,11,22-24H,3-4,8H2,(H2,21,25)/t11-/m1/s1 |
InChIKey | InChI | 1.03 | HNTGGMMWHHPHAE-LLVKDONJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)CO |
SMILES | CACTVS | 3.385 | NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[CH](O)CO |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1I)F)Nc2cc(cc(c2C(=O)N)OCC[C@H](CO)O)F |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1I)F)Nc2cc(cc(c2C(=O)N)OCCC(CO)O)F |