25189491
  -OEChem-05012417482D

 37 37  0     0  0  0  0  0  0999 V2000
    7.4040    3.9465    0.0000 P   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
    0.0000    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
    8.2700    4.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    4.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    3.0805    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
    0.8660    2.1200    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
    2.5981    1.1200    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
    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
    0.3291    2.4300    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
    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
    3.4641    0.0000    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
    3.1350    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    4.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    5.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 15  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 22  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25189491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
296

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAIAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACCAADASAmAAwBoAAAhCAQiBCAIACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4BQOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;phosphoric acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol;phosphoric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O3.H3O4P/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;1-5(2,3)4/h1-9,15-17H;(H3,1,2,3,4)/b2-1+;

> <PUBCHEM_IUPAC_INCHIKEY>
ANCSKBYZVKUEAP-TYYBGVCCSA-N

> <PUBCHEM_EXACT_MASS>
326.05553981

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
326.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O.OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.05553981

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
10  18  8
13  16  8
14  15  8
15  19  8
16  19  8
17  20  8
18  21  8
20  22  8
21  22  8
9  13  8
9  14  8

$$$$