9846607
 OpenBabel05082101102D

 79 80  0  0  1  0  0  0  0  0999 V2000
   11.5263    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862    5.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791    2.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791    6.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7281    3.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7281    5.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  6  0  0  0
  4  6  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 37  1  6  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 13  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 15  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 16  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 58  1  0  0  0  0
 16 19  1  0  0  0  0
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 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 23  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 32  1  0  0  0  0
 30 76  1  0  0  0  0
 31 33  1  0  0  0  0
 31 77  1  0  0  0  0
 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>
9846607

>  <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-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-3-[(Z,7R,11R)-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-/t23-,24-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
MBWXNTAXLNYFJB-ODDKJFTJSA-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)\CCC[C@H](C)CCC[C@H](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>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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  5
30  32  8
31  33  8
32  33  8
5  14  5

$$$$
