70877369
  -OEChem-04262423582D

 32 32  0     0  0  0  0  0  0999 V2000
    3.4030   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    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 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70877369

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
217

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAkIAAAiAEGCMgNNjKENRqCOSCkwBELqYfKyHCOAAADAAAAAAAAAAYAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-(2-hydroxyethoxy)-5-methyl-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-hydroxyethoxy)-5-methylbenzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-(2-hydroxyethoxy)-5-methylbenzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 3-(2-hydroxyethoxy)-5-methylbenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-(2-hydroxyethyloxy)-5-methyl-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-hydroxyethoxy)-5-methyl-benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O4/c1-3-15-12(14)10-6-9(2)7-11(8-10)16-5-4-13/h6-8,13H,3-5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JGQCGVUXCOJSCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
224.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
224.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC(=CC(=C1)C)OCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC(=CC(=C1)C)OCCO

> <PUBCHEM_CACTVS_TPSA>
55.8

> <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>
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>
5  8  8
5  9  8
6  10  8
6  8  8
7  10  8
7  9  8

$$$$