73719
  -OEChem-05191320342D

 57 57  0     0  0  0  0  0  0999 V2000
    8.0622    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 23  2  0  0  0  0
  5 25  2  0  0  0  0
  6 27  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 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
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 49  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 55  1  0  0  0  0
 24 26  2  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73719

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfL7viOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
triisobutyl benzene-1,2,4-tricarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2,4-tricarboxylic acid tris(2-methylpropyl) ester

> <PUBCHEM_IUPAC_NAME>
tris(2-methylpropyl) benzene-1,2,4-tricarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tris(2-methylpropyl) benzene-1,2,4-tricarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2,4-tricarboxylic acid triisobutyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O6/c1-13(2)10-25-19(22)16-7-8-17(20(23)26-11-14(3)4)18(9-16)21(24)27-12-15(5)6/h7-9,13-15H,10-12H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
GQBWSGXZXIZPAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.3

> <PUBCHEM_EXACT_MASS>
378.204239

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4593

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

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

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.204239

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  22  8
14  24  8
21  22  8
21  26  8
24  26  8

$$$$