70628497
  -OEChem-05052414492D

 45 46  0     0  0  0  0  0  0999 V2000
    2.0000    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 23  1  0  0  0  0
  2 45  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70628497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
394

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSAmAAyCIAAAgCIAqDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-isohexylbenzoyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[2-(4-methylpentyl)phenyl]-oxomethyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(4-methylpentyl)benzoyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[2-(4-methylpentyl)benzoyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(4-methylpentyl)phenyl]carbonylbenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-isohexylbenzoyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22O3/c1-14(2)6-5-8-15-7-3-4-9-18(15)19(21)16-10-12-17(13-11-16)20(22)23/h3-4,7,9-14H,5-6,8H2,1-2H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
GUFBFKVXEJMTIX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
310.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC1=CC=CC=C1C(=O)C2=CC=C(C=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC1=CC=CC=C1C(=O)C2=CC=C(C=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.15689456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  13  8
12  15  8
13  16  8
15  16  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
8  11  8
8  12  8

$$$$