11266
  -OEChem-06191308252D

 15 14  0     1  0  0  0  0  0999 V2000
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  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
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
69.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBAAAAAAQAAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxybutanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxybutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylbutanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxybutyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
AFENDNXGAFYKQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
104.047344

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
104.10452

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

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
104.047344

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
5  10  3

$$$$