94180
  -OEChem-01230914272D

 27 26  0     1  0  0  0  0  0999 V2000
    7.1962   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  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 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
94180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
112

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBIAAAAAQAAEAAABAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyoctanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxyoctanoic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxyoctanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxyoctanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxycaprylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/f/h10H

> <PUBCHEM_CACTVS_XLOGP>
2

> <PUBCHEM_EXACT_MASS>
160.109944

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
160.21084

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

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.109944

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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_SUBSTANCE_ID>
10341251

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST

> <PUBCHEM_EXT_DATASOURCE_REGID>
307408307

> <PUBCHEM_SUBSTANCE_SYNONYM>
.alpha.-Hydroxycaprylic acid
2-Hydroxyoctanoic acid

> <PUBCHEM_XREF_EXT_ID>
307408307

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nist.gov/srd/nist1a.htm

> <PUBCHEM_CID_ASSOCIATIONS>
94180  1

> <PUBCHEM_BONDANNOTATIONS>
9  22  3

$$$$