70595395
  -OEChem-04262420422D

 34 35  0     1  0  0  0  0  0999 V2000
    4.1200   -2.8535    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    1.1464    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1200    2.1465    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1200    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    2.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    2.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    0.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    2.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    2.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    0.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655    0.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655    0.8777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    3.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    3.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    2.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655    2.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655    3.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887    3.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -0.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -0.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -1.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -1.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70595395

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMQAAAAAAAAAAAAAAAABgAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADwCAmAgyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-fluorophenyl)-2,3,4-trimethyl-cyclobutanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-fluorophenyl)-2,3,4-trimethyl-1-cyclobutanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-fluorophenyl)-2,3,4-trimethylcyclobutane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-(4-fluorophenyl)-2,3,4-trimethylcyclobutane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-fluorophenyl)-2,3,4-trimethyl-cyclobutane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-fluorophenyl)-2,3,4-trimethyl-cyclobutanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17FO2/c1-8-9(2)14(10(8)3,13(16)17)11-4-6-12(15)7-5-11/h4-10H,1-3H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
BPWRHOAYAAOLFH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
236.12125794

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17FO2

> <PUBCHEM_MOLECULAR_WEIGHT>
236.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C1C)(C2=CC=C(C=C2)F)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C1C)(C2=CC=C(C=C2)F)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.12125794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
13  15  8
14  16  8
15  17  8
16  17  8
5  9  3
6  10  3
8  13  8
8  14  8

$$$$