69732606
  -OEChem-05052413312D

 36 37  0     0  0  0  0  0  0999 V2000
    6.0010    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    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    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    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
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.1550    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
    8.5991    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.6550    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
    8.5991    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4650    0.0000 H   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
    9.1360    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.2750    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
    9.1360    4.4650    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  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  1  0  0  0  0
  4 36  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  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 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69732606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
286

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIwDoAABgCIAiDSCAACCAAkIAAIiAEGCMgNNjKENRqCOSCkwBELqYfKyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl 3-(2-hydroxyethoxy)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-hydroxyethoxy)benzoic acid (phenylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl 3-(2-hydroxyethoxy)benzoate

> <PUBCHEM_IUPAC_NAME>
benzyl 3-(2-hydroxyethoxy)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) 3-(2-hydroxyethyloxy)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-hydroxyethoxy)benzoic acid benzyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16O4/c17-9-10-19-15-8-4-7-14(11-15)16(18)20-12-13-5-2-1-3-6-13/h1-8,11,17H,9-10,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
KYIODUHCIODNFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
272.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
272.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC(=O)C2=CC(=CC=C2)OCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC(=O)C2=CC(=CC=C2)OCCO

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  13  8
11  13  8
14  17  8
15  18  8
17  20  8
18  20  8
5  10  8
5  9  8
6  14  8
6  15  8
8  11  8
8  9  8

$$$$