61373
  -OEChem-05092403552D

 14 11  0     0  0  0  0  0  0999 V2000
    6.2089    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
71.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAACAAAAAAAgAAACAAAAgAIAACQCAIAAAAAAAAAAABAAAABAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
oxalic acid;dihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
oxalic acid;dihydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
oxalic acid;dihydrate

> <PUBCHEM_IUPAC_NAME>
oxalic acid;dihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanedioic acid;dihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
oxalic acid;dihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H2O4.2H2O/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);2*1H2

> <PUBCHEM_IUPAC_INCHIKEY>
GEVPUGOOGXGPIO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
126.01643791

> <PUBCHEM_MOLECULAR_FORMULA>
C2H6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
126.07

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

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

> <PUBCHEM_CACTVS_TPSA>
76.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.01643791

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$