15146
 OpenBabel05082101102D

 18 17  0  0  1  0  0  0  0  0999 V2000
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  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  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
  6 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15146

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
79.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAEBQAAAAAQAAFIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-hydroxybutanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxybutanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-hydroxybutanoate

>  <PUBCHEM_IUPAC_NAME>
methyl 3-hydroxybutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-oxidanylbutanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxybutyric acid methyl ester

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

>  <PUBCHEM_IUPAC_INCHIKEY>
LDLDJEAVRNAEBW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.2

>  <PUBCHEM_EXACT_MASS>
118.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
118.13

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)OC)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.062994

>  <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  1  3

$$$$
