68630181
  -OEChem-04262408322D

 30 30  0     0  0  0  0  0  0999 V2000
    6.0010    3.9650    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  3  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68630181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
246

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAgAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4BQOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol;iron

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;iron

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;iron

> <PUBCHEM_IUPAC_NAME>
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;iron

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;iron

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-(4-hydroxyphenyl)vinyl]resorcinol;iron

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O3.Fe/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;/h1-9,15-17H;

> <PUBCHEM_IUPAC_INCHIKEY>
UJKYUKHXMLSLCL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
284.013580

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12FeO3

> <PUBCHEM_MOLECULAR_WEIGHT>
284.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.[Fe]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.[Fe]

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.013580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  15  8
12  15  8
13  16  8
14  17  8
16  18  8
17  18  8
5  10  8
5  9  8
6  13  8
6  14  8
7  8  1
9  12  8

$$$$