101536
 OpenBabel05082101102D

 24 23  0  0  1  0  0  0  0  0999 V2000
    2.6340   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    0.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    1.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6996    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  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
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 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>
101536

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
122

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESggAICCAAABgAIAACQCAIAAAAAAAAAAAFAAAABABAAAAACQAAEAAADAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O3/c1-4-7(3,9)6(8)10-5-2/h9H,4-5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KIYWRWLZHQZKKD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.9

>  <PUBCHEM_EXACT_MASS>
146.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.18

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C(=O)OCC)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>
4  1  3

$$$$
