71365614
  -OEChem-09122102152D

 63 63  0     0  0  0  0  0  0999 V2000
    2.0000   -7.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -7.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4082    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9841    2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    5.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    4.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    4.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    5.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    6.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    6.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    6.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    6.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3291   -5.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6603    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 62  1  0  0  0  0
  2 24  1  0  0  0  0
  2 63  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 16  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 15  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 47  1  0  0  0  0
 14 18  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 18  2  3  0  0  0
 15 52  1  0  0  0  0
 16 20  2  0  0  0  0
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 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 53  1  0  0  0  0
 19 22  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 24  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  2  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71365614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4PQOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-heptadec-10-enylbenzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5-heptadec-10-enylbenzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-heptadec-10-enylbenzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
5-heptadec-10-enylbenzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-heptadec-10-enylbenzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-heptadec-10-enylresorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h7-8,18-20,24-25H,2-6,9-17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VBBLHZOJAWSCSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.2

> <PUBCHEM_EXACT_MASS>
346.287180451

> <PUBCHEM_MOLECULAR_FORMULA>
C23H38O2

> <PUBCHEM_MOLECULAR_WEIGHT>
346.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=CCCCCCCCCCC1=CC(=CC(=C1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC=CCCCCCCCCCC1=CC(=CC(=C1)O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.287180451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
15  18  1
16  20  8
16  21  8
20  24  8
21  23  8
23  25  8
24  25  8

$$$$
