14195263
 OpenBabel05082101102D

 31 31  0  0  1  0  0  0  0  0999 V2000
    3.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  2  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
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  2  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  1  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14195263

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
185

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyCIAABgCIAiDSCAACAAAgAAAIiAEACIgJNjKAERCCcAAkwAELmAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S)-2-hydroxy-2-phenyl-ethyl] butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid [(2S)-2-hydroxy-2-phenylethyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-2-hydroxy-2-phenylethyl] butanoate

>  <PUBCHEM_IUPAC_NAME>
[(2S)-2-hydroxy-2-phenylethyl] butanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-2-oxidanyl-2-phenyl-ethyl] butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid [(2S)-2-hydroxy-2-phenyl-ethyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O3/c1-2-6-12(14)15-9-11(13)10-7-4-3-5-8-10/h3-5,7-8,11,13H,2,6,9H2,1H3/t11-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
JJRRVTIPKOPPKI-LLVKDONJSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
208.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)OCC(C1=CC=CC=C1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)OC[C@H](C1=CC=CC=C1)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
10  14  8
13  15  8
14  15  8
4  2  6
6  10  8
6  9  8
9  13  8

$$$$
