71152469
  -OEChem-05122408172D

 52 53  0     1  0  0  0  0  0999 V2000
    7.1962   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    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   -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
    5.4641   -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    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    2.9400    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
    2.8660    0.9400    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
    7.1962   -1.5600    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
    2.8660    2.9400    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
    5.4641   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5600    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
    6.3301   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6300    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
    6.0747   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 51  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 52  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  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 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 13 22  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 18 23  2  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71152469

> <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>
2,6-diphenyldecanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-diphenyldecanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-diphenyldecanedioic acid

> <PUBCHEM_IUPAC_NAME>
2,6-diphenyldecanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-diphenyldecanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-diphenylsebacic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
CCTYQFQJRCRHCC-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(CCCC(C2=CC=CC=C2)C(=O)O)CCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CCCC(C2=CC=CC=C2)C(=O)O)CCCC(=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  15  8
10  16  8
14  20  8
14  21  8
15  18  8
16  19  8
18  23  8
19  23  8
20  24  8
21  25  8
24  26  8
25  26  8
5  6  3
12  9  3

$$$$