59637279
  -OEChem-05231300562D

 28 29  0     1  0  0  0  0  0999 V2000
    2.0000    1.4720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    2.3115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    3.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    3.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    3.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    3.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.4911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59637279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMQAAAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADQCAmAgyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-cyclopropyl-3-fluorophenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-cyclopropyl-3-fluorophenyl)propanoic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13FO2/c1-7(12(14)15)9-4-5-10(8-2-3-8)11(13)6-9/h4-8H,2-3H2,1H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
XCIHOASGIGRDNS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
208.089958

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13FO2

> <PUBCHEM_MOLECULAR_WEIGHT>
208.228823

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC(=C(C=C1)C2CC2)F)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC(=C(C=C1)C2CC2)F)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.089958

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  11  8
10  12  8
13  14  3
7  8  8
7  9  8
8  11  8
9  12  8

$$$$