785
 OpenBabel05082101102D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
785

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
54.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAQAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzene-1,4-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,4-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
benzene-1,4-diol

>  <PUBCHEM_IUPAC_NAME>
benzene-1,4-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzene-1,4-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hydroquinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

>  <PUBCHEM_IUPAC_INCHIKEY>
QIGBRXMKCJKVMJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.6

>  <PUBCHEM_EXACT_MASS>
110.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
110.11

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
110.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  7  8
4  6  8
4  8  8
5  6  8
7  8  8

$$$$
