590836
  -OEChem-05181321392D

 72 72  0     0  0  0  0  0  0999 V2000
    8.9282   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    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
   10.6603   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2024    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6010    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3364    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0463    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6477    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5464    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  2  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 39  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 22  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  2  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
590836

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
416

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bis(7-methyloctyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid bis(7-methyloctyl) ester

> <PUBCHEM_IUPAC_NAME>
bis(7-methyloctyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(7-methyloctyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2-dicarboxylic acid bis(7-methyloctyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
HBGGXOJOCNVPFY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
9.6

> <PUBCHEM_EXACT_MASS>
418.30831

> <PUBCHEM_MOLECULAR_FORMULA>
C26H42O4

> <PUBCHEM_MOLECULAR_WEIGHT>
418.60928

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.30831

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
25  26  8
25  28  8
26  27  8
27  29  8
28  30  8
29  30  8

$$$$