71152145
  -OEChem-05142405052D

 42 42  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
    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  0  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
    6.3301   -2.0600    0.0000 C   0  0  3  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
    3.7320    2.4400    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    2.9400    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
    5.4641   -3.5600    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   -4.5600    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
    2.8660    3.9400    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
    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
    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
    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
    5.2087    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
    6.8671   -2.3700    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
    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
    4.9272   -3.2500    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   -4.8700    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
    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
    2.0000    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 41  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 42  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71152145

> <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>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenyldecanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyldecanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenyldecanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-phenyldecanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyldecanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylsebacic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O4/c17-15(18)12-8-3-1-2-7-11-14(16(19)20)13-9-5-4-6-10-13/h4-6,9-10,14H,1-3,7-8,11-12H2,(H,17,18)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
DXNPAODPUPDQBU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
278.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
278.34

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CCCCCCCC(=O)O)C(=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>
12  15  8
12  16  8
15  17  8
16  18  8
17  20  8
18  20  8
9  7  3

$$$$