188287
  -OEChem-11242522342D

 18 18  0     0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
188287

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
105

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgINyKCERKAcAAlwBEImAfAwDAOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)benzene-1,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)benzene-1,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(hydroxymethyl)benzene-1,4-diol

> <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)benzene-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)benzene-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylolhydroquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2

> <PUBCHEM_IUPAC_INCHIKEY>
PUZSUVGRVHEUQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
140.047344113

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
140.14

> <PUBCHEM_SMILES>
C1=CC(=C(C=C1O)CO)O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC(=C(C=C1O)CO)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.047344113

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
4  5  8
4  6  8
5  9  8
6  8  8
8  10  8
9  10  8

$$$$
