70106761
  -OEChem-05112419202D

 28 29  0     0  0  0  0  0  0999 V2000
    2.0000    0.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70106761

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
296

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgIACAAADAKAmCAwCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOwAAAIAABAACAAABAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-chloro-4-(2-chlorophenyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-chloro-4-(2-chlorophenyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-chloro-4-(2-chlorophenyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-chloro-4-(2-chlorophenyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-chloranyl-4-(2-chlorophenyl)phenyl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-chloro-4-(2-chlorophenyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10Cl2O2/c15-12-4-2-1-3-10(12)11-6-5-9(7-13(11)16)8-14(17)18/h1-7H,8H2,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
WBZNBXRJSLGCIP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
280.0057849

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10Cl2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
281.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=C(C=C(C=C2)CC(=O)O)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=C(C=C(C=C2)CC(=O)O)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.0057849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
13  15  8
14  16  8
15  17  8
16  17  8
5  8  8
5  9  8
6  10  8
6  11  8
7  13  8
7  14  8
8  10  8
9  11  8

$$$$