57369398
  -OEChem-05142405122D

 29 30  0     0  0  0  0  0  0999 V2000
    3.4030   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4050    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4050    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  3  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 26  1  0  0  0  0
M  ISO  6   4  13   8  13   9  13  12  13  13  13  14  13
M  END
> <PUBCHEM_COMPOUND_CID>
57369398

> <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>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4BQOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)vinyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-(4-hydroxy-1-(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trienyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-(4-hydroxy(1,2,3,4,5,6-<SUP>13</SUP>C<SUB>6</SUB>)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
5-[2-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-(4-oxidanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)vinyl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/i3+1,4+1,5+1,6+1,10+1,12+1

> <PUBCHEM_IUPAC_INCHIKEY>
LUKBXSAWLPMMSZ-GKRSICBQSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
234.09877325

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
234.20

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C=C1O)O)C=C[13C]2=[13CH][13CH]=[13C]([13CH]=[13CH]2)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.09877325

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  15  8
12  14  8
13  14  8
15  17  8
16  17  8
4  8  8
4  9  8
5  10  8
5  11  8
6  7  1
8  12  8
9  13  8

$$$$