種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2(Nc1ccc(cc1F)I)c(C(=O)NCC(O)CO)ccnc2 |
InChI | InChI | 1.03 | InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1 |
InChIKey | InChI | 1.03 | VIUAUNHCRHHYNE-JTQLQIEISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F |
SMILES | CACTVS | 3.385 | OC[CH](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1I)F)Nc2cnccc2C(=O)NC[C@@H](CO)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1I)F)Nc2cnccc2C(=O)NCC(CO)O |