440151
 OpenBabel05082101102D

 27 26  0  0  1  0  0  0  0  0999 V2000
    4.5981   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   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
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    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
    8.0622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.4419    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  1  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  6  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  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  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>
440151

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
112

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAEBYAAAACQAAFIAAAAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (3S)-3-hydroxyhexanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S)-3-hydroxyhexanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (3<I>S</I>)-3-hydroxyhexanoate

>  <PUBCHEM_IUPAC_NAME>
ethyl (3S)-3-hydroxyhexanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (3S)-3-oxidanylhexanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-3-hydroxyhexanoic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
LYRIITRHDCNUHV-ZETCQYMHSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
160.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
160.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(CC(=O)OCC)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC[C@@H](CC(=O)OCC)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>
4  1  5

$$$$
