71152406
  -OEChem-04262411452D

 42 42  0     1  0  0  0  0  0999 V2000
    6.3301    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 41  1  0  0  0  0
  2 12  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  9  1  0  0  0  0
  5 12  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 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71152406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-ethylphenyl)octanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-ethylphenyl)octanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-ethylphenyl)octanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-(2-ethylphenyl)octanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-ethylphenyl)octanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-ethylphenyl)suberic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O4/c1-2-12-8-6-7-9-13(12)14(16(19)20)10-4-3-5-11-15(17)18/h6-9,14H,2-5,10-11H2,1H3,(H,17,18)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ATJTYCBIGAHODS-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>
CCC1=CC=CC=C1C(CCCCCC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=CC=C1C(CCCCCC(=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>
11  16  8
13  17  8
16  18  8
17  18  8
5  6  3
9  11  8
9  13  8

$$$$