種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Brc1c(O)ccc(c1)C4(OC(=O)c2c3c(c(Cl)cc2)cccc34)c5ccc(O)c(Br)c5 |
SMILES_CANONICAL | CACTVS | 3.341 | Oc1ccc(cc1Br)C2(OC(=O)c3ccc(Cl)c4cccc2c34)c5ccc(O)c(Br)c5 |
SMILES | CACTVS | 3.341 | Oc1ccc(cc1Br)C2(OC(=O)c3ccc(Cl)c4cccc2c34)c5ccc(O)c(Br)c5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br)O)c5ccc(c(c5)Br)O)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br)O)c5ccc(c(c5)Br)O)Cl |
InChI | InChI | 1.03 | InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H |
InChIKey | InChI | 1.03 | GFGZCXHXQCQRFP-UHFFFAOYSA-N |