64662758
  -OEChem-04252411062D

 34 34  0     1  0  0  0  0  0999 V2000
    3.7320   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64662758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
289

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAICCAAkIAAIiAFGCMgNJjKENR6CeSCkwBEKuYfKyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1-ethoxycarbonylpropoxy)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-ethoxy-1-oxobutan-2-yl)oxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1-ethoxy-1-oxobutan-2-yl)oxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
3-(1-ethoxy-1-oxobutan-2-yl)oxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1-ethoxy-1-oxidanylidene-butan-2-yl)oxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1-carbethoxypropoxy)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O5/c1-3-11(13(16)17-4-2)18-10-7-5-6-9(8-10)12(14)15/h5-8,11H,3-4H2,1-2H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
XUBWTTHUSONTTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
252.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
252.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)OCC)OC1=CC=CC(=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(=O)OCC)OC1=CC=CC(=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  11  8
10  12  8
11  13  8
12  15  8
13  16  8
15  16  8
6  7  3

$$$$