70640793
  -OEChem-06191316442D

 27 27  0     1  0  0  0  0  0999 V2000
    2.0000   -2.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70640793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
206

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADQCAmAgyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-fluoro-4-methyl-phenyl)-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-fluoro-4-methylphenyl)-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(3-fluoro-4-methylphenyl)-2-methylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-fluoranyl-4-methyl-phenyl)-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-fluoro-4-methyl-phenyl)-2-methyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13FO2/c1-7-3-4-9(6-10(7)12)5-8(2)11(13)14/h3-4,6,8H,5H2,1-2H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
QFAQGVKHPSVEQZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
196.089958

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13FO2

> <PUBCHEM_MOLECULAR_WEIGHT>
196.218123

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)CC(C)C(=O)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)CC(C)C(=O)O)F

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.089958

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
11  12  8
11  13  8
4  7  3
6  8  8
6  9  8
8  12  8
9  13  8

$$$$