6782
  -OEChem-05142404182D

 42 42  0     0  0  0  0  0  0999 V2000
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8100    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  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6782

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diisobutyl benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid bis(2-methylpropyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
bis(2-methylpropyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
bis(2-methylpropyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(2-methylpropyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2-dicarboxylic acid diisobutyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
MGWAVDBGNNKXQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
278.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
278.34

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

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

> <PUBCHEM_CACTVS_TPSA>
52.6

> <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>
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>
13  14  8
13  17  8
14  18  8
17  19  8
18  20  8
19  20  8

$$$$