439766
  -OEChem-02040816082D

 18 17  0     1  0  0  0  0  0999 V2000
    4.6350    0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -1.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  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 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439766

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
163

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABQAAAAAQAAFIAABAABDAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-hydroxy-2-methyl-butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-hydroxy-2-methylbutanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-hydroxy-2-methylbutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-hydroxy-2-methyl-butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-hydroxy-2-methyl-succinic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1/f/h6,8H

> <PUBCHEM_CACTVS_XLOGP>
-1.4

> <PUBCHEM_EXACT_MASS>
148.037173

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8O5

> <PUBCHEM_MOLECULAR_WEIGHT>
148.11402

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@](CC(=O)O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.037173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
8145799

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:15586

> <PUBCHEM_SUBSTANCE_SYNONYM>
(2R)-2-hydroxy-2-methylbutanedioic acid
(2R)-2-hydroxy-2-methylsuccinic acid
(3R)-Citramalic acid
(3R)-alpha-Hydroxypyrotartaric acid
(R)-2-Methylmalic acid
CHEBI:15586
D-Citramalic acid
D-alpha-Hydroxypyrotartaric acid

> <PUBCHEM_XREF_EXT_ID>
CHEBI:15586

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15586

> <PUBCHEM_CID_ASSOCIATIONS>
439766  1

> <PUBCHEM_BONDANNOTATIONS>
6  1  6

$$$$