86957
  -OEChem-01230914272D

 20 20  0     1  0  0  0  0  0999 V2000
    2.8660    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    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
    5.4641    0.9050    0.0000 O   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
    3.7321    0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    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
    2.8660   -1.5950    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
    3.7321   -2.0950    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
    3.7321    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    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
    2.8660    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7150    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
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
86957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
168

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwDoAAAgCIAiDSCAICAAAgIAAIiAFGCIgJNjKCFRKAcAAkwBEJmAfI7LTOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-2-(3-hydroxyphenyl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2-(3-hydroxyphenyl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-2-(3-hydroxyphenyl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-2-(3-hydroxyphenyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2-(3-hydroxyphenyl)acetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/f/h11H

> <PUBCHEM_CACTVS_XLOGP>
0.1

> <PUBCHEM_EXACT_MASS>
168.042259

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
168.14672

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

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

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.042259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
663806

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
017119152

> <PUBCHEM_SUBSTANCE_SYNONYM>
17119-15-2
3-Hydroxymandelic acid
3-Hydroxyphenylglycolic acid
EINECS 241-182-3
alpha,3-Dihydroxybenzeneacetic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
17119-15-2

> <PUBCHEM_XREF_EXT_ID>
017119152

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=017119152

> <PUBCHEM_CID_ASSOCIATIONS>
86957  1

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
6  5  3
5  7  8
5  8  8
7  9  8
8  10  8
9  11  8

$$$$