70582403
  -OEChem-04262406172D

 26 26  0     0  0  0  0  0  0999 V2000
    3.4030   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70582403

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgNNjKENRqCeSCkwBELuYfKyLCOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-hydroxyethoxy)-2-methyl-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-hydroxyethoxy)-2-methylbenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-hydroxyethoxy)-2-methylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
3-(2-hydroxyethoxy)-2-methylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-hydroxyethyloxy)-2-methyl-benzoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O4/c1-7-8(10(12)13)3-2-4-9(7)14-6-5-11/h2-4,11H,5-6H2,1H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
GHUMCQNCRUDOHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
196.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
196.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC=C1OCCO)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC=C1OCCO)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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
5  6  8
5  7  8
6  8  8
7  10  8
8  12  8

$$$$