107801
  -OEChem-05032423332D

 33 31  0     1  0  0  0  0  0999 V2000
    0.5369    2.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6319    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    7.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    7.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    7.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    5.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    5.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
149

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBYAAAAAQAAFIAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxybutanoic acid;3-hydroxypentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxybutanoic acid;3-hydroxypentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxybutanoic acid;3-hydroxypentanoic acid

> <PUBCHEM_IUPAC_NAME>
3-hydroxybutanoic acid;3-hydroxypentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanylbutanoic acid;3-oxidanylpentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxybutyric acid;3-hydroxyvaleric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10O3.C4H8O3/c1-2-4(6)3-5(7)8;1-3(5)2-4(6)7/h4,6H,2-3H2,1H3,(H,7,8);3,5H,2H2,1H3,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
IUPHTVOTTBREAV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
222.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C9H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
222.24

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

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.11033829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  3
11  2  3

$$$$