1662
  -OEChem-12200711382D

 21 20  0     0  0  0  0  0  0999 V2000
    4.6350    0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -1.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1662

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
158

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABYAAAAAQAAFIAAAAACIJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-3-methyl-pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-3-methylpentanedioic acid

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-3-methylpentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-3-methyl-pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-3-methyl-glutaric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

> <PUBCHEM_CACTVS_XLOGP>
-1

> <PUBCHEM_EXACT_MASS>
162.052823

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
162.1406

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

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

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.052823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
15147019

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
Thomson Pharma

> <PUBCHEM_EXT_DATASOURCE_REGID>
00056584

> <PUBCHEM_XREF_EXT_ID>
00056584

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.thomson-pharma.com/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.thomson-pharma.com/report/chemistry?ch=TS00056584

> <PUBCHEM_CID_ASSOCIATIONS>
1662  1

$$$$