127
  -OEChem-02070814232D

 19 19  0     0  0  0  0  0  0999 V2000
    2.8660   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
136

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAEGCIgIJjKCFRKAcAAkwBEImAeIyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-hydroxyphenyl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-hydroxyphenyl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-hydroxyphenyl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-hydroxyphenyl)acetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/f/h10H

> <PUBCHEM_CACTVS_XLOGP>
1

> <PUBCHEM_EXACT_MASS>
152.047344

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
152.14732

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
10509268

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST Chemistry WebBook

> <PUBCHEM_EXT_DATASOURCE_REGID>
2161888933

> <PUBCHEM_SUBSTANCE_SYNONYM>
Acetic acid, (p-hydroxyphenyl)-
Benzeneacetic acid, 4-hydroxy-

> <PUBCHEM_XREF_EXT_ID>
2161888933

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://webbook.nist.gov/cgi/cbook.cgi?InChI=InChI%3D1/C8H8O3/c9-7-3-1-6%282-4-7%295-8%2810%2911/h1-4%2C9H%2C5H2%2C%28H%2C10%2C11%29%0A

> <PUBCHEM_CID_ASSOCIATIONS>
127  1

> <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$