971
  -OEChem-02210611422D

  8  7  0     0  0  0  0  0  0999 V2000
    3.4030   -0.2500    0.0000 C   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
    3.4030   -1.2500    0.0000 O   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
    4.2690    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 O   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
    5.6719    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  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
971

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4QAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAAAAAIAAAAAAAACAAAgAACAACQAAAIAAACCAAAAABAAAAAAAEAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
oxalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
oxalic acid

> <PUBCHEM_IUPAC_NAME>
oxalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
oxalic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/f/h3,5H

> <PUBCHEM_CACTVS_XLOGP>
-0.806

> <PUBCHEM_OPENEYE_MF>
C2H2O4

> <PUBCHEM_OPENEYE_MW>
90.0349

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
3509

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00209

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.2.3.4
Is a reactant or product of enzyme EC 1.2.3.5
Is a reactant or product of enzyme EC 1.13.11.13
Is a reactant or product of enzyme EC 2.8.3.2
Is a reactant or product of enzyme EC 3.7.1.1
Is a reactant or product of enzyme EC 4.1.1.2
Is a reactant or product of enzyme EC 6.2.1.8

> <PUBCHEM_SUBSTANCE_SYNONYM>
144-62-7
C00209
Ethanedioic acid
Oxalate
Oxalic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
144-62-7

> <PUBCHEM_XREF_EXT_ID>
C00209

> <PUBCHEM_GENBANK_PROTEIN_ID>
14278247
46015908

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00209

> <PUBCHEM_CID_ASSOCIATIONS>
971  1

$$$$