種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Ic1ccc(c(F)c1)Nc2c3c(oc2C(=O)NOCC(O)C)c(F)cnc3 |
InChI | InChI | 1.03 | InChI=1S/C17H14F2IN3O4/c1-8(24)7-26-23-17(25)16-14(10-5-21-6-12(19)15(10)27-16)22-13-3-2-9(20)4-11(13)18/h2-6,8,22,24H,7H2,1H3,(H,23,25)/t8-/m0/s1 |
InChIKey | InChI | 1.03 | ZEZHPEIEEFTILY-QMMMGPOBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc3ccc(I)cc3F |
SMILES | CACTVS | 3.385 | C[CH](O)CONC(=O)c1oc2c(F)cncc2c1Nc3ccc(I)cc3F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](CONC(=O)c1c(c2cncc(c2o1)F)Nc3ccc(cc3F)I)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(CONC(=O)c1c(c2cncc(c2o1)F)Nc3ccc(cc3F)I)O |