10969651
  -OEChem-09122102152D

 60 60  0     0  0  0  0  0  0999 V2000
    2.0000   -6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    6.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    5.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 57  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 20  2  0  0  0  0
 16 47  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10969651

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJyKGMRqAcCAlwBUIuAeA4PwOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methoxy-5-[(Z)-pentadec-10-enyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-methoxy-5-[(Z)-pentadec-10-enyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methoxy-5-[(<I>Z</I>)-pentadec-10-enyl]phenol

> <PUBCHEM_IUPAC_NAME>
3-methoxy-5-[(Z)-pentadec-10-enyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methoxy-5-[(Z)-pentadec-10-enyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methoxy-5-[(Z)-pentadec-10-enyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(18-20)24-2/h6-7,17-19,23H,3-5,8-16H2,1-2H3/b7-6-

> <PUBCHEM_IUPAC_INCHIKEY>
NKOPRUNFJQCUCF-SREVYHEPSA-N

> <PUBCHEM_XLOGP3_AA>
8.4

> <PUBCHEM_EXACT_MASS>
332.271530387

> <PUBCHEM_MOLECULAR_FORMULA>
C22H36O2

> <PUBCHEM_MOLECULAR_WEIGHT>
332.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC=CCCCCCCCCCC1=CC(=CC(=C1)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC/C=C\CCCCCCCCCC1=CC(=CC(=C1)OC)O

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.271530387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
12  17  8
16  20  8
17  21  8
20  22  8
21  22  8

$$$$
