520125
 OpenBabel05082101102D

 24 23  0  0  1  0  0  0  0  0999 V2000
    3.7320   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  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  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520125

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
109

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgAIAACQCAIAAAAAAAAAAAFAAAABEBAAAAACQAAEAAADAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-hydroxy-3-methyl-butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-3-methylbutanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-hydroxy-3-methylbutanoate

>  <PUBCHEM_IUPAC_NAME>
ethyl 2-hydroxy-3-methylbutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-methyl-2-oxidanyl-butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-3-methyl-butyric acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O3/c1-4-10-7(9)6(8)5(2)3/h5-6,8H,4H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IZRVEUZYBVGCFC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
146.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.18

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

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

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.094294

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  1  3

$$$$
