10742
  -OEChem-03100914132D

 24 24  0     0  0  0  0  0  0999 V2000
    6.3301    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
10742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
191

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAkIAAAiAEGiMgNJzKGNRqAcSMlwBULuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3,5-dimethoxy-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3,5-dimethoxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3,5-dimethoxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hydroxy-3,5-dimethoxy-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3,5-dimethoxy-benzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)

> <PUBCHEM_NIST_INCHIKEY>
JMSVCTWVEWCHDZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
198.052823

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
198.1727

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.052823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
10525527

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST Chemistry WebBook

> <PUBCHEM_EXT_DATASOURCE_REGID>
2520291272

> <PUBCHEM_SUBSTANCE_SYNONYM>
Benzoic acid, 4-hydroxy-3,5-dimethoxy-
Syringic acid

> <PUBCHEM_XREF_EXT_ID>
2520291272

> <PUBCHEM_EXT_DATASOURCE_URL>
http://webbook.nist.gov/chemistry/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://webbook.nist.gov/cgi/cbook.cgi?InChI=InChI%3D1/C9H10O5/c1-13-6-3-5%289%2811%2912%294-7%2814-2%298%286%2910/h3-4%2C10H%2C1-2H3%2C%28H%2C11%2C12%29%0A

> <PUBCHEM_CID_ASSOCIATIONS>
10742  1

> <PUBCHEM_BONDANNOTATIONS>
6  10  8
6  9  8
7  11  8
7  9  8
8  10  8
8  11  8

$$$$