70507383
  -OEChem-05062417012D

 24 24  0     0  0  0  0  0  0999 V2000
    2.0000    0.0950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    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
    1.3800   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70507383

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
182

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADACAmAgyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyPCOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-ethyl-2-fluoro-phenyl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-ethyl-2-fluorophenyl)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-ethyl-2-fluorophenyl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-ethyl-2-fluorophenyl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-ethyl-2-fluoranyl-phenyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-ethyl-2-fluoro-phenyl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11FO2/c1-2-7-4-3-5-8(10(7)11)6-9(12)13/h3-5H,2,6H2,1H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
GJOYSSFPPCUHEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
182.07430775

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11FO2

> <PUBCHEM_MOLECULAR_WEIGHT>
182.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C(=CC=C1)CC(=O)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C(=CC=C1)CC(=O)O)F

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.07430775

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  11  8
4  7  8
4  9  8
5  10  8
5  7  8
9  11  8

$$$$