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>
3553

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00254

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.3.1.12
Is a reactant or product of enzyme EC 1.3.1.13
Is a reactant or product of enzyme EC 1.3.1.43
Is a reactant or product of enzyme EC 1.3.1.52
Is a reactant or product of enzyme EC 2.6.1.57
Is a reactant or product of enzyme EC 4.2.1.51
Is a reactant or product of enzyme EC 4.2.1.91
Is a reactant or product of enzyme EC 5.4.99.5

> <PUBCHEM_SUBSTANCE_SYNONYM>
126-49-8
C00254
Prephenate
Prephenic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
126-49-8

> <PUBCHEM_XREF_EXT_ID>
C00254

> <PUBCHEM_GENBANK_PROTEIN_ID>
576054
576055
576056
576057
576058
576059
576060
576061
576062
576063
576064
576065
576372
576373
576374
576375
576376
576377
576378
576379
576380
576381
576382
576383
576384
576385
576386
576387
576388
576389
576390
576391
576392
576393
576394
576395
1942739
1942740
2914553
2914554
2914555
2914556
2914559
2914560
2914561
2914562
2914565
2914566
3891967
3891968
3891969
3891970
3891971
3891972
4388901
4388902
4388903
4388904
4388905
4388906
4388907
4388908
4388909
4388910
4388911
4388912
4388913
4388914
4388915
4388916
4388917
4388918
5822524
5822525
5822526
5822527
5822528
5822529
8569247
8569248
8569249
11514694
11514696
28949108
28949109
28949110
33358185
34811057
60594228

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00254

> <PUBCHEM_CID_ASSOCIATIONS>
1028  1

$$$$