69524833
  -OEChem-05072405562D

 92 93  0     0  0  0  0  0  0999 V2000
    4.2690    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   10.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -8.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -8.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -9.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350  -10.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350  -11.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    6.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    7.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    7.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    8.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    8.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    9.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    9.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    9.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -8.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -8.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -6.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -7.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -8.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -8.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -7.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -6.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131  -10.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -9.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -5.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -5.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -3.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -4.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -9.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244  -10.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -3.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150  -11.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350  -11.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550  -11.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    6.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    6.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    7.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    8.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    7.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    6.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    7.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    7.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    8.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    8.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    9.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    9.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   11.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 29  1  0  0  0  0
  2 22  2  0  0  0  0
  3 30  1  0  0  0  0
  3 91  1  0  0  0  0
  4 40  1  0  0  0  0
  4 92  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  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  8  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 12  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 13  1  0  0  0  0
  9 49  1  0  0  0  0
  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 19  2  0  0  0  0
 18 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 22  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 23 24  2  3  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 34  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 35  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 38  1  0  0  0  0
 36 87  1  0  0  0  0
 37 39  2  0  0  0  0
 37 88  1  0  0  0  0
 38 40  2  0  0  0  0
 38 89  1  0  0  0  0
 39 40  1  0  0  0  0
 39 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69524833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJzKGMRqCeiClwBUIuAeI6KyOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]-3-hydroxy-phenyl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid [3-hydroxy-4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-hydroxy-4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] (<I>Z</I>)-octadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
[3-hydroxy-4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]-3-oxidanyl-phenyl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid [4-[1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]-3-hydroxy-phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H52O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(39)40-31-26-27-34(35(38)28-31)33(6-3)32(5-2)29-22-24-30(37)25-23-29/h13-14,22-28,37-38H,4-12,15-21H2,1-3H3/b14-13-,33-32?

> <PUBCHEM_IUPAC_INCHIKEY>
HKRYRYJPOSMNLY-XQUDTNLWSA-N

> <PUBCHEM_XLOGP3_AA>
12.8

> <PUBCHEM_EXACT_MASS>
548.38656014

> <PUBCHEM_MOLECULAR_FORMULA>
C36H52O4

> <PUBCHEM_MOLECULAR_WEIGHT>
548.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC1=CC(=C(C=C1)C(=C(CC)C2=CC=C(C=C2)O)CC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC(=C(C=C1)C(=C(CC)C2=CC=C(C=C2)O)CC)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.38656014

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  24  1
25  30  8
25  31  8
28  36  8
28  37  8
29  32  8
29  33  8
30  32  8
31  33  8
36  38  8
37  39  8
38  40  8
39  40  8

$$$$