70149159
  -OEChem-05142401292D

 52 52  0     0  0  0  0  0  0999 V2000
    4.8059    1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734    8.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644    7.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824    7.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    6.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    6.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178    2.5012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    2.5012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7883    8.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586    8.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    1.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    1.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    7.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721    7.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    6.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378    6.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.9312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    8.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    8.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 51  1  0  0  0  0
  2 20  1  0  0  0  0
  2 52  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  2  0  0  0  0
  5 31  1  0  0  0  0
  6 10  2  0  0  0  0
  6 32  1  0  0  0  0
  7 11  2  0  0  0  0
  7 33  1  0  0  0  0
  8 12  2  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70149159

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
191

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAQIAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4AQOAAAACAAAAAAAAAAQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzene-1,3-diol;cyclopenta-1,3-diene;styrene

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,3-diol;cyclopenta-1,3-diene;styrene

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzene-1,3-diol;cyclopenta-1,3-diene;styrene

> <PUBCHEM_IUPAC_NAME>
benzene-1,3-diol;cyclopenta-1,3-diene;styrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzene-1,3-diol;cyclopenta-1,3-diene;ethenylbenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclopenta-1,3-diene;resorcinol;styrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8.C6H6O2.2C5H6/c1-2-8-6-4-3-5-7-8;7-5-2-1-3-6(8)4-5;2*1-2-4-5-3-1/h2-7H,1H2;1-4,7-8H;2*1-4H,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
KCXYRLPTBBPQND-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
346.193280068

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
346.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC1=CC=CC=C1.C1C=CC=C1.C1C=CC=C1.C1=CC(=CC(=C1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC1=CC=CC=C1.C1C=CC=C1.C1C=CC=C1.C1=CC(=CC(=C1)O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.193280068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
19  21  8
19  22  8
20  21  8
20  23  8
22  24  8
23  24  8

$$$$