種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc2cc(I)ccc2Nc1c(C(=O)NOCC(O)CO)ccc(F)c1F |
SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2Cl |
SMILES | CACTVS | 3.341 | OC[CH](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1I)Cl)Nc2c(ccc(c2F)F)C(=O)NOC[C@@H](CO)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1I)Cl)Nc2c(ccc(c2F)F)C(=O)NOCC(CO)O |
InChI | InChI | 1.03 | InChI=1S/C16H14ClF2IN2O4/c17-11-5-8(20)1-4-13(11)21-15-10(2-3-12(18)14(15)19)16(25)22-26-7-9(24)6-23/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1 |
InChIKey | InChI | 1.03 | FCADPEDUULETPK-SECBINFHSA-N |