6782
  DSViewer          3D                             0

 42 42  0  0  0  0  0  0  0  0999 V2000
    9.0560    0.8747    0.0252 O   0  0  0  0  0  0  0  0  0  1
    3.8385   -2.0433    0.0294 O   0  0  0  0  0  0  0  0  0  2
    6.8144    1.0798    0.2759 O   0  0  0  0  0  0  0  0  0  3
    4.8423   -0.0423    0.3743 O   0  0  0  0  0  0  0  0  0  4
    1.4228   -2.1038   -0.0892 C   0  0  0  0  0  0  0  0  0  5
   10.4060    2.8801   -0.0160 C   0  0  0  0  0  0  0  0  0  6
    2.6644   -1.2596    0.2476 C   0  0  0  0  0  0  0  0  0  7
    8.9960    2.2941    0.1747 C   0  0  0  0  0  0  0  0  0  8
    0.1515   -1.2766    0.1753 C   0  0  0  0  0  0  0  0  0  9
    1.4040   -3.3711    0.7844 C   0  0  0  0  0  0  0  0  0 10
   10.3546    4.4097    0.1513 C   0  0  0  0  0  0  0  0  0 11
   11.3594    2.2791    1.0327 C   0  0  0  0  0  0  0  0  0 12
    7.6279   -1.1400   -0.0393 C   0  0  0  0  0  0  0  0  0 13
    6.3031   -1.8803   -0.0338 C   0  0  0  0  0  0  0  0  0 14
    7.7765    0.3303    0.1069 C   0  0  0  0  0  0  0  0  0 15
    4.9740   -1.2467    0.1418 C   0  0  0  0  0  0  0  0  0 16
    8.7502   -1.8360   -0.2065 C   0  0  0  0  0  0  0  0  0 17
    6.3111   -3.2043   -0.2035 C   0  0  0  0  0  0  0  0  0 18
    8.7213   -3.2851   -0.3778 C   0  0  0  0  0  0  0  0  0 19
    7.5618   -3.9343   -0.3793 C   0  0  0  0  0  0  0  0  0 20
   10.7699    2.6338   -1.0248 H   0  0  0  0  0  0  0  0  0 21
    1.4582   -2.3929   -1.1501 H   0  0  0  0  0  0  0  0  0 22
    8.3228    2.7118   -0.5740 H   0  0  0  0  0  0  0  0  0 23
    8.6299    2.5410    1.1713 H   0  0  0  0  0  0  0  0  0 24
    2.6221   -0.9495    1.2918 H   0  0  0  0  0  0  0  0  0 25
    2.6904   -0.3780   -0.3929 H   0  0  0  0  0  0  0  0  0 26
   -0.7279   -1.8746   -0.0632 H   0  0  0  0  0  0  0  0  0 27
    0.1626   -0.3828   -0.4486 H   0  0  0  0  0  0  0  0  0 28
   12.3579    2.6946    0.8971 H   0  0  0  0  0  0  0  0  0 29
   11.3974    1.1965    0.9118 H   0  0  0  0  0  0  0  0  0 30
   10.9988    2.5202    2.0327 H   0  0  0  0  0  0  0  0  0 31
   11.3536    4.8242    0.0161 H   0  0  0  0  0  0  0  0  0 32
    9.9923    4.6545    1.1498 H   0  0  0  0  0  0  0  0  0 33
    9.6816    4.8347   -0.5933 H   0  0  0  0  0  0  0  0  0 34
    0.5234   -3.9663    0.5430 H   0  0  0  0  0  0  0  0  0 35
    1.3730   -3.0875    1.8364 H   0  0  0  0  0  0  0  0  0 36
    2.3023   -3.9582    0.5931 H   0  0  0  0  0  0  0  0  0 37
    0.1185   -0.9858    1.2254 H   0  0  0  0  0  0  0  0  0 38
    5.3671   -3.7492   -0.2108 H   0  0  0  0  0  0  0  0  0 39
    9.7073   -1.3145   -0.2156 H   0  0  0  0  0  0  0  0  0 40
    7.5452   -5.0160   -0.5124 H   0  0  0  0  0  0  0  0  0 41
    9.6531   -3.8362   -0.5048 H   0  0  0  0  0  0  0  0  0 42
  1  8  1  0  0  0
  1 15  1  0  0  0
  2  7  1  0  0  0
  2 16  1  0  0  0
  3 15  2  0  0  0
  4 16  2  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 22  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 21  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
  9 38  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 17  2  0  0  0
 14 16  1  0  0  0
 14 18  2  0  0  0
 17 19  1  0  0  0
 17 40  1  0  0  0
 18 20  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 41  1  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>
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>
278.152

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
278.343

> <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>
278.152

> <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

$$$$