13237362
 OpenBabel05082101102D

 27 26  0  0  1  0  0  0  0  0999 V2000
    4.5981   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  1  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  6  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13237362

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
121

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgAIAACQCAIAAAAAAAAAAAFAAAABEBIAAAACQAAEAAADAACIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (2S)-2-hydroxy-4-methyl-pentanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-hydroxy-4-methylpentanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (2<I>S</I>)-2-hydroxy-4-methylpentanoate

>  <PUBCHEM_IUPAC_NAME>
ethyl (2S)-2-hydroxy-4-methylpentanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (2S)-4-methyl-2-oxidanyl-pentanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-hydroxy-4-methyl-valeric acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O3/c1-4-11-8(10)7(9)5-6(2)3/h6-7,9H,4-5H2,1-3H3/t7-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
QRHOWVDPHIXNEN-ZETCQYMHSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
160.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
160.21

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@H](CC(C)C)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
6  1  5

$$$$
