59875039
  -OEChem-05072421562D

 30 30  0     1  0  0  0  0  0999 V2000
    4.7320    2.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  1  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59875039

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
245

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADQCAmBAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-3-[4-(1,1-difluoroethyl)phenyl]-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-3-[4-(1,1-difluoroethyl)phenyl]-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-3-[4-(1,1-difluoroethyl)phenyl]-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-3-[4-(1,1-difluoroethyl)phenyl]-2-methylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-[4-[1,1-bis(fluoranyl)ethyl]phenyl]-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-3-[4-(1,1-difluoroethyl)phenyl]-2-methyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14F2O2/c1-8(11(15)16)7-9-3-5-10(6-4-9)12(2,13)14/h3-6,8H,7H2,1-2H3,(H,15,16)/t8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CQBFLIPIKSYLBO-QMMMGPOBSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
228.09618601

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14F2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
228.23

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CC1=CC=C(C=C1)C(C)(F)F)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.09618601

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  13  8
6  11  5
7  10  8
7  9  8
8  12  8
8  13  8
9  12  8

$$$$