71221880
  -OEChem-04182421032D

 51 51  0     1  0  0  0  0  0999 V2000
    8.9282    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312    2.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9842    3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    2.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7573    0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042    0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312    1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  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  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71221880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADwCgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCPgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O2-(2,2-dimethylbutyl) O1-(2-methylbutyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid O2-(2,2-dimethylbutyl) ester O1-(2-methylbutyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>O</I>-(2,2-dimethylbutyl) 1-<I>O</I>-(2-methylbutyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
2-O-(2,2-dimethylbutyl) 1-O-(2-methylbutyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O2-(2,2-dimethylbutyl) O1-(2-methylbutyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2-dicarboxylic acid O2-(2,2-dimethylbutyl) ester O1-(2-methylbutyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O4/c1-6-14(3)12-22-17(20)15-10-8-9-11-16(15)18(21)23-13-19(4,5)7-2/h8-11,14H,6-7,12-13H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
FPRBDLCIUVCIAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.2

> <PUBCHEM_EXACT_MASS>
320.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)(C)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)(C)CC

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  3
17  18  8
17  20  8
18  21  8
20  22  8
21  23  8
22  23  8

$$$$