70676630
  -OEChem-04232421562D

 32 33  0     0  0  0  0  0  0999 V2000
    3.4030    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 O   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
    3.4030   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    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
    4.2690    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  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 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70676630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
251

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIwDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMNjKENRqCeyCkwBEIqYeIyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O3/c16-11-10-12-6-8-14(9-7-12)18-15(17)13-4-2-1-3-5-13/h1-9,16H,10-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
GFOFPWOLEGBEON-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
242.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
242.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCO

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
4  6  8
4  7  8
6  10  8
7  11  8
9  10  8
9  11  8

$$$$