6483057
  -OEChem-05112407412D

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    3.4030   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5991    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3312    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4776    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6483057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAABgCAACBCAAAAAAAgAAAICAAAAAgBEAIAAQACQAAFgAALAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-icosa-5,8,11,14-tetraenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_NAME>
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15-

> <PUBCHEM_IUPAC_INCHIKEY>
CUJUUWXZAQHCNC-DOFZRALJSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
364.29774513

> <PUBCHEM_MOLECULAR_FORMULA>
C23H40O3

> <PUBCHEM_MOLECULAR_WEIGHT>
364.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCCCCOC(CO)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.29774513

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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

$$$$