種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC=1c4c(OC(C=1c2cc(ccc2)O)c3ccc(cc3)I)ccc(c4)O |
InChI | InChI | 1.03 | InChI=1S/C22H17IO3/c1-13-19-12-18(25)9-10-20(19)26-22(14-5-7-16(23)8-6-14)21(13)15-3-2-4-17(24)11-15/h2-12,22,24-25H,1H3/t22-/m0/s1 |
InChIKey | InChI | 1.03 | RWKXMXMLZHFKIZ-QFIPXVFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1=C([C@@H](Oc2ccc(O)cc12)c3ccc(I)cc3)c4cccc(O)c4 |
SMILES | CACTVS | 3.385 | CC1=C([CH](Oc2ccc(O)cc12)c3ccc(I)cc3)c4cccc(O)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=C([C@@H](Oc2c1cc(cc2)O)c3ccc(cc3)I)c4cccc(c4)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1=C(C(Oc2c1cc(cc2)O)c3ccc(cc3)I)c4cccc(c4)O |