70635180
  -OEChem-04262409312D

 34 35  0     0  0  0  0  0  0999 V2000
    6.3301    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 33  1  0  0  0  0
  2 17  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70635180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeI7vCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-4-phenyl-benzene-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-4-phenylbenzene-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-4-phenylbenzene-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-ethyl-4-phenylbenzene-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-4-phenyl-benzene-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-4-phenyl-isophthalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O4/c1-2-11-13(15(17)18)9-8-12(14(11)16(19)20)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,17,18)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
BAZVVSRUXCPRIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
270.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
270.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C=CC(=C1C(=O)O)C2=CC=CC=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C=CC(=C1C(=O)O)C2=CC=CC=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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
11  12  8
15  18  8
16  19  8
18  20  8
19  20  8
5  6  8
5  9  8
6  7  8
7  11  8
9  12  8

$$$$