1028
  -OEChem-02210611462D

 26 26  0     0  0  0  0  0  0999 V2000
    5.3100    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -2.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    1.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -2.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    0.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -1.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -1.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -1.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    0.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    1.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    1.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1028

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4cMAAAAAAAAAAAAAAAAAAAAAAACIAAAAAAAAAAAAAGgAAAAAIAACgFA4ACAACgAACAADSoACIAAACCAAAIABAAQgIFAAIAAABABIEAFAAEAgAwAAmiwIAAAANAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
1-(2-carboxy-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-diene-1-carboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/f/h13,15H

> <PUBCHEM_CACTVS_XLOGP>
-0.498

> <PUBCHEM_OPENEYE_MF>
C10H10O6

> <PUBCHEM_OPENEYE_MW>
226.183

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
111.9

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
737920

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000126498

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid
126-49-8
2,5-Cyclohexadiene-1-propanoic acid, 1-carboxy-4-hydroxy-alpha-oxo-
Prephenic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
126-49-8

> <PUBCHEM_XREF_EXT_ID>
000126498

> <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=000126498

> <PUBCHEM_CID_ASSOCIATIONS>
1028  1

$$$$