70618967
  -OEChem-04232418502D

 33 33  0     0  0  0  0  0  0999 V2000
    2.2690    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    8.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    8.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    7.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   10.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   10.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    9.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    9.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   10.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389   10.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   11.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70618967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
161

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwDAOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylbenzene-1,4-diol;styrene

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylbenzene-1,4-diol;styrene

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylbenzene-1,4-diol;styrene

> <PUBCHEM_IUPAC_NAME>
2-methylbenzene-1,4-diol;styrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethenylbenzene;2-methylbenzene-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylhydroquinone;styrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8.C7H8O2/c1-2-8-6-4-3-5-7-8;1-5-4-6(8)2-3-7(5)9/h2-7H,1H2;2-4,8-9H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LTYWHJILQKWMFS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
228.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
228.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)O)O.C=CC1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)O)O.C=CC1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.115029749

> <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>
0

> <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
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8
3  4  8
3  5  8
4  7  8
5  6  8
6  9  8
7  9  8

$$$$