972
  -OEChem-04250617232D

 19 18  0     1  0  0  0  0  0999 V2000
    2.5369    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
972

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAAACAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAABYIAAAAQAAEIAAAAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-oxopropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-oxopropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-oxopropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-oxopropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-oxopropane-1,2,3-tricarboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/f/h7,10,12H

> <PUBCHEM_CACTVS_XLOGP>
-1.62

> <PUBCHEM_CACTVS_EXACT_MASS>
190.011

> <PUBCHEM_OPENEYE_MF>
C6H6O7

> <PUBCHEM_OPENEYE_MW>
190.108

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

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

> <PUBCHEM_CACTVS_TPSA>
128.97

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
190.011

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
7753

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C05379

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.1.42

> <PUBCHEM_SUBSTANCE_SYNONYM>
1948-82-9
C05379
Oxalosuccinate
Oxalosuccinic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1948-82-9

> <PUBCHEM_XREF_EXT_ID>
C05379

> <PUBCHEM_GENBANK_PROTEIN_ID>
230885
231037
231153
231216
231262
231302
231328
576181
1421105
1421106
1421621
1421628
1421633
1421639
1942966
2624555
2624869
2781105
4929915
5822037
5822038
6137748
13096649
15826081
15826082
27065480
27065481
27573641
27573642
27573643
27573644
31616007
33358034
33358035
37926514
37926515
37926516
37926517
50513663
50513664
50513678
50513679
50513680
50513681
60593690
60593691
73535290
73535291

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C05379

> <PUBCHEM_CID_ASSOCIATIONS>
972  1

$$$$