5364713
  -OEChem-06201302052D

 62 61  0     0  0  0  0  0  0999 V2000
    5.1350   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7394   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1379    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492    0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507   -0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3153    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9167    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2719   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6054    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0039    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1813    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7963    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494    4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 62  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 19  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  2  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364713

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
214

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAABgCAACBCAAAAAAAgAAAICAAAAAgBEAIAAQACAAAEgAALAAOAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(Z)-octadec-9-enoxy]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(Z)-octadec-9-enoxy]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[(Z)-octadec-9-enoxy]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(Z)-octadec-9-enoxy]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(Z)-octadec-9-enoxy]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
KWVPFECTOKLOBL-KTKRTIGZSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
312.302831

> <PUBCHEM_MOLECULAR_FORMULA>
C20H40O2

> <PUBCHEM_MOLECULAR_WEIGHT>
312.5304

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCOCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCCOCCO

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.302831

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$