11524680
 OpenBabel05082101102D

 78 78  0  0  1  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
   10.6603   -3.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    0.0000 C   0  0  3  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
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    9.7942   -2.7500    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
    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
    7.1962   -3.2500    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
    6.3301   -2.7500    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
    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
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    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
    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
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    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
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    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
    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
    1.6900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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M  END
>  <PUBCHEM_COMPOUND_CID>
11524680

>  <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>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAHLyOCOgAAAAAAAAAAAAAAAACAAAAAAAAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H48O4/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/h21-24H,5-20H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HORIEOQXBKUKGQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.9

>  <PUBCHEM_EXACT_MASS>
424.35526

>  <PUBCHEM_MOLECULAR_FORMULA>
C26H48O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
424.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.35526

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
5  11  3
6  12  3

$$$$
