71152154
  -OEChem-05102413012D

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    9.4651   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    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 18  1  0  0  0  0
  3 52  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  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  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  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 18  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 16 42  1  0  0  0  0
 19 23  2  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 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>
71152154

> <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>
2,7-diphenyldecanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,7-diphenyldecanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,7-diphenyldecanedioic acid

> <PUBCHEM_IUPAC_NAME>
2,7-diphenyldecanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,7-diphenyldecanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,7-diphenylsebacic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
QAHRIKLHNBMCAM-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(CCCCC(C2=CC=CC=C2)C(=O)O)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CCCCC(C2=CC=CC=C2)C(=O)O)CCC(=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>
12  10  3
11  15  8
11  16  8
14  21  8
14  22  8
15  19  8
16  20  8
19  23  8
20  23  8
21  24  8
22  25  8
24  26  8
25  26  8
5  6  3

$$$$