10261389
  -OEChem-05221313572D

 21 20  0     1  0  0  0  0  0999 V2000
    5.1350   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372   -0.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10261389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
153

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAIACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBYAAAAAQAAFIAAAAACIJgAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylolglutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
XPQIPNORJZZYPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
162.052823

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
162.1406

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)C(CO)C(=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>
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>
6  12  3

$$$$