種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | COC(=O)c1c(O)cc(O)c(c1CCc2nccn2Cc3ccc(Br)cc3)Cl |
InChI | InChI | 1.03 | InChI=1S/C20H18BrClN2O4/c1-28-20(27)18-14(19(22)16(26)10-15(18)25)6-7-17-23-8-9-24(17)11-12-2-4-13(21)5-3-12/h2-5,8-10,25-26H,6-7,11H2,1H3 |
InChIKey | InChI | 1.03 | FHDUIAYTJZAXNW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3 |
SMILES | CACTVS | 3.385 | COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(cc3)Br)Cl)O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(cc3)Br)Cl)O)O |