163016022
  -OEChem-04282423432D

100100  0     0  0  0  0  0  0999 V2000
    9.7942    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.0000    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
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    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
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    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
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    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
    3.7320    0.0000    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
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2521    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9152    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1181    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0727    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9196    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6927    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.5369    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
    4.2690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 23  2  0  0  0  0
  3 30  1  0  0  0  0
  3 40  1  0  0  0  0
  4 29  1  0  0  0  0
  4 91  1  0  0  0  0
  5 37  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 11  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 12  1  0  0  0  0
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  9 50  1  0  0  0  0
 10 14  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 15  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 16  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 17  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 18  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 19  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 20  1  0  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 17 21  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 18 22  1  0  0  0  0
 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 19 20  2  3  0  0  0
 19 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 23  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 73  1  0  0  0  0
 22 74  1  0  0  0  0
 22 75  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 31  2  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 33  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 28 29  2  0  0  0  0
 28 37  1  0  0  0  0
 30 31  1  0  0  0  0
 31 80  1  0  0  0  0
 32 33  2  3  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 33 81  1  0  0  0  0
 34 35  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 38  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 39  2  0  0  0  0
 38 90  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
 42 98  1  0  0  0  0
 42 99  1  0  0  0  0
 42100  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163016022

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
794

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAijSiAACCAAkIAAIiAEGCMgMJzaGNRqCcWAl4BUIuQfK7PzO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(3,7-dimethylocta-2,6-dienyl)-2-formyl-3-hydroxy-5-methoxy-phenyl]methyl octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
9-octadecenoic acid [4-(3,7-dimethylocta-2,6-dienyl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(3,7-dimethylocta-2,6-dienyl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl octadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
[4-(3,7-dimethylocta-2,6-dienyl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(3,7-dimethylocta-2,6-dienyl)-2-methanoyl-5-methoxy-3-oxidanyl-phenyl]methyl octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadec-9-enoic acid [4-(3,7-dimethylocta-2,6-dienyl)-2-formyl-3-hydroxy-5-methoxy-benzyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H58O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h13-14,22,25,27-28,40H,6-12,15-21,23-24,26,29H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
UJSYMVCGDZCLIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
12.5

> <PUBCHEM_EXACT_MASS>
582.42842495

> <PUBCHEM_MOLECULAR_FORMULA>
C37H58O5

> <PUBCHEM_MOLECULAR_WEIGHT>
582.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)CC=C(C)CCC=C(C)C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)CC=C(C)CCC=C(C)C)OC

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
582.42842495

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  20  1
24  28  8
24  31  8
26  29  8
26  30  8
28  29  8
30  31  8
32  33  1

$$$$
