70524078
  -OEChem-04262408172D

 21 21  0     1  0  0  0  0  0999 V2000
    5.4641   -0.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  3  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
    2.8660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    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
    4.5981   -1.9050    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
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.6319    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
    2.5560    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70524078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
198

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMQAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwIACAAADQKAmCgyCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOgAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-chloro-6-fluoro-phenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-chloro-6-fluorophenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-chloro-6-fluorophenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(2-chloro-6-fluorophenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-chloranyl-6-fluoranyl-phenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-chloro-6-fluoro-phenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8ClFO2/c1-5(9(12)13)8-6(10)3-2-4-7(8)11/h2-5H,1H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
YCJFBNXBSAOMAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
202.0196853

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8ClFO2

> <PUBCHEM_MOLECULAR_WEIGHT>
202.61

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=C(C=CC=C1Cl)F)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=C(C=CC=C1Cl)F)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.0196853

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  13  8
12  13  8
5  7  3
6  8  8
6  9  8
8  11  8
9  12  8

$$$$