45268160
  -OEChem-04252404362D

 31 32  0     0  0  0  0  0  0999 V2000
    2.0000   -1.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45268160

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
299

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgIACAAADAKAmCAwCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOgAAAAACRAAAAAAAAASIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[[2,6-bis(chloranyl)phenyl]methyl]phenyl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(2,6-dichlorobenzyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12Cl2O2/c16-13-6-3-7-14(17)12(13)8-10-4-1-2-5-11(10)9-15(18)19/h1-7H,8-9H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
JJQADDQPQKGVLH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
294.0214350

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12Cl2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
295.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)CC2=C(C=CC=C2Cl)Cl)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)CC2=C(C=CC=C2Cl)Cl)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.0214350

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  14  8
11  15  8
12  16  8
13  17  8
14  15  8
16  19  8
17  19  8
5  10  8
5  7  8
7  11  8
8  12  8
8  13  8

$$$$