70699803
  -OEChem-04242400052D

 31 32  0     0  0  0  0  0  0999 V2000
    2.0000   -3.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMQAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGwAACAAADACAmAgyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(3-fluoro-4-methyl-phenyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(3-fluoro-4-methylphenyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(3-fluoro-4-methylphenyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(3-fluoro-4-methylphenyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(3-fluoranyl-4-methyl-phenyl)phenyl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(3-fluoro-4-methyl-phenyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13FO2/c1-10-2-5-13(9-14(10)16)12-6-3-11(4-7-12)8-15(17)18/h2-7,9H,8H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
JLIYQKWGCTXJFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
244.08995782

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13FO2

> <PUBCHEM_MOLECULAR_WEIGHT>
244.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C2=CC=C(C=C2)CC(=O)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C2=CC=C(C=C2)CC(=O)O)F

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.08995782

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
11  15  8
12  16  8
13  15  8
13  16  8
4  7  8
4  8  8
5  11  8
5  12  8
6  10  8
6  9  8
7  9  8
8  10  8

$$$$