5280483
 OpenBabel05082101102D

 79 80  0  0  1  0  0  0  0  0999 V2000
   16.7224   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  3  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
    9.7942   -1.0000    0.0000 C   0  0  3  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
    8.9282   -0.5000    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
   10.6603   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    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
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    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
   12.3923   -0.5000    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   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.5000    0.0000 C   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
   14.9904   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4824   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4824    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3885    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0588   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4142   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7908   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6383   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8783   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3889   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3004    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4534    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6804    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4752   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
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  9 13  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 15  1  0  0  0  0
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 30 32  1  0  0  0  0
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 31 33  1  0  0  0  0
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 32 33  2  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280483

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
696

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADQSAmAAyAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcJiMCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-[(<I>E</I>)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione

>  <PUBCHEM_IUPAC_NAME>
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-1,4-naphthoquinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+

>  <PUBCHEM_IUPAC_INCHIKEY>
MBWXNTAXLNYFJB-LKUDQCMESA-N

>  <PUBCHEM_XLOGP3_AA>
10.9

>  <PUBCHEM_EXACT_MASS>
450.349781

>  <PUBCHEM_MOLECULAR_FORMULA>
C31H46O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
450.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.349781

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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>
26  27  8
26  30  8
27  31  8
3  12  3
30  32  8
31  33  8
32  33  8
5  14  3

$$$$
