71152192
  -OEChem-05042400532D

 42 42  0     1  0  0  0  0  0999 V2000
    8.0622    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 41  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71152192

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-phenyldecanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-phenyldecanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-phenyldecanedioic acid

> <PUBCHEM_IUPAC_NAME>
3-phenyldecanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-phenyldecanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenylsebacic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O4/c17-15(18)11-7-2-1-4-10-14(12-16(19)20)13-8-5-3-6-9-13/h3,5-6,8-9,14H,1-2,4,7,10-12H2,(H,17,18)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ZIXRJRVZAYEHGT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
278.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
278.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CCCCCCC(=O)O)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CCCCCCC(=O)O)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  14  8
11  15  8
14  17  8
15  18  8
17  19  8
18  19  8
5  6  3

$$$$