586676
  -OEChem-04282423532D

 25 25  0     0  0  0  0  0  0999 V2000
    3.4030    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
586676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCIgMNiKEMRqCeiCkwBEIqAeAwKAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(2-hydroxyethyl)phenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [4-(2-hydroxyethyl)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(2-hydroxyethyl)phenyl] acetate

> <PUBCHEM_IUPAC_NAME>
[4-(2-hydroxyethyl)phenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(2-hydroxyethyl)phenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [4-(2-hydroxyethyl)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O3/c1-8(12)13-10-4-2-9(3-5-10)6-7-11/h2-5,11H,6-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZTXTZJHRRIQLRH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
180.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
180.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC=C(C=C1)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC=C(C=C1)CCO

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.078644241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4  6  8
4  7  8
6  10  8
7  11  8
9  10  8
9  11  8

$$$$
