99824
  -OEChem-01230914272D

 21 20  0     1  0  0  0  0  0999 V2000
    5.4641   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4050    0.0000 O   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
    4.5981    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
    5.4641   -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
    6.3301    0.4050    0.0000 C   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
    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
    6.2002   -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
    4.9272   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  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
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
99824

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
90.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBIAAAAAQAAEAAABAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyhexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxyhexanoic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxyhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxyhexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxyhexanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/f/h8H

> <PUBCHEM_CACTVS_XLOGP>
0.9

> <PUBCHEM_EXACT_MASS>
132.078644

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
132.15768

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

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.078644

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
7850110

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
LipidMAPS

> <PUBCHEM_EXT_DATASOURCE_REGID>
LMFA01050011

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-hydroxy-hexanoic acid
DL-2-hydroxy caproic acid
LMFA01050011

> <PUBCHEM_XREF_EXT_ID>
LMFA01050011

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.lipidmaps.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.lipidmaps.org/data/get_lm_lipids_dbgif.php?LM_ID=LMFA01050011

> <PUBCHEM_CID_ASSOCIATIONS>
99824  1

> <PUBCHEM_BONDANNOTATIONS>
7  16  3

$$$$