96009
  -OEChem-05302104192D

 19 19  0     0  0  0  0  0  0999 V2000
    2.8660    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 O   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
    2.0000   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
136

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAyDoAABgCIACDSCAACCAAgIAAIiAAGCIgMJiKGMRqCeiCkwBEIuAfAQAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-hydroxyphenyl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (4-hydroxyphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-hydroxyphenyl) acetate

> <PUBCHEM_IUPAC_NAME>
(4-hydroxyphenyl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-hydroxyphenyl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (4-hydroxyphenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HBMCQTHGYMTCOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
152.047344113

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
152.15

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344113

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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  5  8
4  6  8
5  8  8
6  9  8
7  8  8
7  9  8

$$$$
