19284
 OpenBabel05082101102D

 60 60  0  0  0  0  0  0  0  0999 V2000
   11.5263   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0000    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   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5000    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
   10.6603   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.0000    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
   11.5263   -4.0000    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
   13.4704    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0463    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6477    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3364    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7444    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5044    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  2  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19284

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
344

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid diheptyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
diheptyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_NAME>
diheptyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diheptyl benzene-1,2-dicarboxylate

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JQCXWCOOWVGKMT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8

>  <PUBCHEM_EXACT_MASS>
362.24571

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H34O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
362.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.24571

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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>
19  20  8
19  23  8
20  24  8
23  25  8
24  26  8
25  26  8

$$$$
