28371
  -OEChem-05122408512D

 24 23  0     1  0  0  0  0  0999 V2000
    5.0981   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0981   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28371

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
259

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAAACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAAHLbgAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxybutane-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybutane-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxybutane-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxybutane-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylbutane-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxybutane-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
XKJVEVRQMLKSMO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.7

> <PUBCHEM_EXACT_MASS>
206.04265265

> <PUBCHEM_MOLECULAR_FORMULA>
C7H10O7

> <PUBCHEM_MOLECULAR_WEIGHT>
206.15

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

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

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.04265265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
8  1  3

$$$$