71294914
  -OEChem-05102410262D

 32 32  0     1  0  0  0  0  0999 V2000
    5.4641    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71294914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
217

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgINjKANRiCcQAlwAEIuYfKyLCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(1,3-dihydroxypropyl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-dihydroxypropyl)benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(1,3-dihydroxypropyl)benzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(1,3-dihydroxypropyl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[1,3-bis(oxidanyl)propyl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,3-dihydroxypropyl)benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O4/c1-2-16-12(15)10-6-4-3-5-9(10)11(14)7-8-13/h3-6,11,13-14H,2,7-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DFOBUSCAEQLHDD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
224.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
224.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=CC=C1C(CCO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=CC=C1C(CCO)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5  1  3
10  12  8
11  14  8
12  14  8
6  10  8
6  8  8
8  11  8

$$$$