12263583
 OpenBabel05082101102D

 28 28  0  0  0  0  0  0  0  0999 V2000
    6.0010    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12263583

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
179

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACAAAgIAAIiAEGCIgIJjKCERKCcAAkwBEImAeI7KzOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-(2-hydroxyphenyl)propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(2-hydroxyphenyl)propanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-(2-hydroxyphenyl)propanoate

>  <PUBCHEM_IUPAC_NAME>
ethyl 3-(2-hydroxyphenyl)propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-(2-hydroxyphenyl)propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-hydroxyphenyl)propionic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O3/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h3-6,12H,2,7-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HXMJMZSXBPHDKV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
194.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCC1=CC=CC=C1O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CCC1=CC=CC=C1O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.094294

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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  12  8
11  12  8
5  7  8
5  8  8
7  10  8
8  11  8

$$$$
