70570945
  -OEChem-05132419012D

 34 35  0     0  0  0  0  0  0999 V2000
    2.8660    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9400    0.0000 O   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
    4.5981    0.9400    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
    4.5981   -0.0600    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
    3.7320    1.4400    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
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.9150    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
    5.7932   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  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  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70570945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyCIAABgCIAqDSCAACAAAkAAAIiAEACMgIJjKANRiAcQAkwAEIuYfKzPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-benzoyl-2-(methoxymethyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-benzoyl-2-(methoxymethyl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-benzoyl-2-(methoxymethyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-benzoyl-2-(methoxymethyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(methoxymethyl)-4-(phenylcarbonyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-benzoyl-2-(methoxymethyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O4/c1-20-10-13-9-12(7-8-14(13)16(18)19)15(17)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
GQNQUYPGZNKUJR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
270.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
270.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  11  8
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  7  8
5  8  8
6  10  8
6  7  8
8  11  8

$$$$