71152239
  -OEChem-04192415412D

 52 53  0     1  0  0  0  0  0999 V2000
    3.7320   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  3  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   -1.5600    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
    4.5981   -2.0600    0.0000 C   0  0  3  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
    3.7320    1.4400    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
    6.3301    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5600    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
    2.8660    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5600    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
    7.1962    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    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
    4.3426    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 50  1  0  0  0  0
  2 16  2  0  0  0  0
  3 25  1  0  0  0  0
  3 52  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 20  1  0  0  0  0
 14 39  1  0  0  0  0
 15 21  2  0  0  0  0
 15 40  1  0  0  0  0
 17 25  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71152239

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQCAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyPCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-diphenyldecanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-diphenyldecanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-diphenyldecanedioic acid

> <PUBCHEM_IUPAC_NAME>
2,4-diphenyldecanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-diphenyldecanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-diphenylsebacic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26O4/c23-21(24)15-9-3-8-14-19(17-10-4-1-5-11-17)16-20(22(25)26)18-12-6-2-7-13-18/h1-2,4-7,10-13,19-20H,3,8-9,14-16H2,(H,23,24)(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
WYSIOXJQPOOOQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
354.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.18310931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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
10  15  8
12  18  8
12  19  8
14  20  8
15  21  8
18  23  8
19  24  8
20  22  8
21  22  8
23  26  8
24  26  8
5  6  3
9  7  3

$$$$