51
  -OEChem-02210610192D

 16 15  0     0  0  0  0  0  0999 V2000
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
51

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACABAgACAAAgAACAACQgAAIAAACCAAAAABAAQAAAAAAAAAAABIEAEAAAAAAAAAmiwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxopentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-oxopentanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-oxopentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxopentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-oxoglutaric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/f/h7,9H

> <PUBCHEM_CACTVS_XLOGP>
-1.024

> <PUBCHEM_OPENEYE_MF>
C5H6O5

> <PUBCHEM_OPENEYE_MW>
146.098

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

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

> <PUBCHEM_CACTVS_TPSA>
91.67

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
152694

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000328507

> <PUBCHEM_SUBSTANCE_SYNONYM>
15303-07-8
17091-15-5
2-Oxo-1,5-pentanedioic acid
2-Oxoglutaric acid
2-Oxopentanedioic acid
22202-68-2
27175-99-1
305-72-6
328-50-7
86248-59-1
997-43-3
AI3-26938
ALPHA-KETOGLUTARIC ACID
Alphaketoglutaric acid
Bis(L-arginin)-2-oxoglutarat
EINECS 206-330-3
Glutaric acid, 2-oxo- (8CI)
Glutaric acid, alpha keto
NSC 17391
Pentanedioic acid, 2-oxo-
alpha-Oxoglutaric acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
15303-07-8
17091-15-5
22202-68-2
27175-99-1
305-72-6
328-50-7
86248-59-1
997-43-3

> <PUBCHEM_XREF_EXT_ID>
000328507

> <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=000328507

> <PUBCHEM_CID_ASSOCIATIONS>
51  1

$$$$