70467948
  -OEChem-04262412202D

 30 30  0     1  0  0  0  0  0999 V2000
    6.3301   -0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70467948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
294

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMYAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwIACAAADQKAmDAyCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOgAAAIAARAAAAAABAACIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-chloro-6-(trifluoromethyl)phenyl]pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-chloro-6-(trifluoromethyl)phenyl]pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-chloro-6-(trifluoromethyl)phenyl]pentanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-chloro-6-(trifluoromethyl)phenyl]pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-chloranyl-6-(trifluoromethyl)phenyl]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-chloro-6-(trifluoromethyl)phenyl]valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12ClF3O2/c1-2-4-7(11(17)18)10-8(12(14,15)16)5-3-6-9(10)13/h3,5-7H,2,4H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
IXEDMGJTAAJPDE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
280.0477918

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12ClF3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
280.67

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.0477918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  15  8
13  17  8
15  18  8
17  18  8
7  8  3
9  11  8
9  13  8

$$$$