70398809
  -OEChem-05062414532D

 25 25  0     0  0  0  0  0  0999 V2000
    6.3301   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  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 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 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>
70398809

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCIgMJyKGMRqCeiClwBUIuAeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-ethyl-3-hydroxy-phenyl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (4-ethyl-3-hydroxyphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-ethyl-3-hydroxyphenyl) acetate

> <PUBCHEM_IUPAC_NAME>
(4-ethyl-3-hydroxyphenyl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-ethyl-3-oxidanyl-phenyl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (4-ethyl-3-hydroxy-phenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O3/c1-3-8-4-5-9(6-10(8)12)13-7(2)11/h4-6,12H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HDGYHPSOQTXLOV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
180.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
180.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C=C(C=C1)OC(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C=C(C=C1)OC(=O)C)O

> <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  9  8
7  10  8
8  10  8
8  9  8

$$$$