69331295
  -OEChem-05201318132D

 23 23  0     0  0  0  0  0  0999 V2000
    3.7320    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4300    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  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69331295

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuIeA4CwOAAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-hydroxy-2-methyl-phenyl) prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-propenoic acid (3-hydroxy-2-methylphenyl) ester

> <PUBCHEM_IUPAC_NAME>
(3-hydroxy-2-methylphenyl) prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methyl-3-oxidanyl-phenyl) prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acrylic acid (3-hydroxy-2-methyl-phenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O3/c1-3-10(12)13-9-6-4-5-8(11)7(9)2/h3-6,11H,1H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FYPUYFFGUSWWHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
178.062994

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
178.1846

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC=C1OC(=O)C=C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC=C1OC(=O)C=C)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.062994

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  9  8
7  10  8
9  10  8

$$$$