22328017
  -OEChem-05302104302D

 27 26  0     1  0  0  0  0  0999 V2000
    7.7331   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22328017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
177

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBYAAAAAQAAFIAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxyoctanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxyoctanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxyoctanedioic acid

> <PUBCHEM_IUPAC_NAME>
3-hydroxyoctanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanyloctanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxysuberic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
ARJZZFJXSNJKGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
190.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
190.19

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

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

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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

$$$$
