188979
  -OEChem-05302104212D

 18 17  0     1  0  0  0  0  0999 V2000
    2.5369   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  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 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
188979

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
79.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBQAAAAAQAAFIAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(hydroxymethyl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylolbutyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
ZMZQVAUJTDKQGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
118.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C5H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
118.13

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CO)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.062994177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
4  5  3

$$$$
