6441974
 OpenBabel05082101102D

 60 59  0  0  1  0  0  0  0  0999 V2000
    8.5991    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 C   0  0  3  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
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    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
   11.1972    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5273    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3996    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3110   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3278    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
6441974

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
350

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQACQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(E)-dec-6-enoyl]oxydecanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
6-[(E)-1-oxodec-6-enoxy]decanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(<I>E</I>)-dec-6-enoyl]oxydecanoic acid

>  <PUBCHEM_IUPAC_NAME>
6-[(E)-dec-6-enoyl]oxydecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(E)-dec-6-enoyl]oxydecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(E)-dec-6-enoyl]oxycapric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H36O4/c1-3-5-7-8-9-10-11-17-20(23)24-18(14-6-4-2)15-12-13-16-19(21)22/h7-8,18H,3-6,9-17H2,1-2H3,(H,21,22)/b8-7+

>  <PUBCHEM_IUPAC_INCHIKEY>
BAGORNXZZUTBGV-BQYQJAHWSA-N

>  <PUBCHEM_XLOGP3_AA>
5.7

>  <PUBCHEM_EXACT_MASS>
340.26136

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H36O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
340.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CCCCC(=O)O)OC(=O)CCCCC=CCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CCCCC(=O)O)OC(=O)CCCC/C=C/CCC

>  <PUBCHEM_CACTVS_TPSA>
63.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.26136

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
5  7  3

$$$$
