971
  DSViewer          3D                             0

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.0128    0.3990    0.0004 O   0  0  0  0  0  0  0  0  0  1
    5.6588   -0.3990   -0.0003 O   0  0  0  0  0  0  0  0  0  2
    3.1432   -1.5764    0.0003 O   0  0  0  0  0  0  0  0  0  3
    4.5285    1.5764   -0.0002 O   0  0  0  0  0  0  0  0  0  4
    3.1898   -0.3413    0.0002 C   0  0  0  0  0  0  0  0  0  5
    4.4819    0.3412   -0.0001 C   0  0  0  0  0  0  0  0  0  6
    1.2373   -0.2156    0.0007 H   0  0  0  0  0  0  0  0  0  7
    6.4344    0.2155   -0.0006 H   0  0  0  0  0  0  0  0  0  8
  1  5  1  0  0  0
  1  7  1  0  0  0
  2  6  1  0  0  0
  2  8  1  0  0  0
  3  5  2  0  0  0
  4  6  2  0  0  0
  5  6  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
971

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
71.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAACAAAAAAAgAAACAAAAgAIAACQCAIAAAAAAAAAAABAAAABAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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_IUPAC_INCHI>
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
MUBZPKHOEPUJKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
89.9953

> <PUBCHEM_MOLECULAR_FORMULA>
C2H2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
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_MONOISOTOPIC_WEIGHT>
89.9953

> <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_COORDINATE_TYPE>
1
5
255

$$$$
