56924661
  -OEChem-05142409052D

 38 39  0     0  0  0  0  0  0999 V2000
    6.3301   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56924661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMNzaENRqCe2Cl4BEIqYeIyKCOIAAAAAAIAABAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16O5/c1-12(19)21-16-5-3-2-4-15(16)17(20)22-14-8-6-13(7-9-14)10-11-18/h2-9,18H,10-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BENNDTBUIUJRDT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
300.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
300.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=C(C=C2)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=C(C=C2)CCO

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  12  8
10  13  8
14  15  8
14  17  8
15  18  8
17  19  8
18  20  8
19  20  8
6  8  8
6  9  8
8  12  8
9  13  8

$$$$