23724711
  -OEChem-05042407212D

 49 49  0     1  0  0  0  0  0999 V2000
    6.5010   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972   -1.7500    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
   13.0632   -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
   13.9292   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2500    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
    3.4030    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -2.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3346   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1316   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9976   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2006   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8637   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7297   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9326   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5957   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4617   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6647   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3322   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  1  0  0  0  0
  2 43  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAACAAgIAAICAEAAAgIBBIAAQAAUAAEgAAIgAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]-2-oxiranyl]octanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[(3<I>Z</I>)-3-[(2<I>Z</I>,5<I>Z</I>)-octa-2,5-dienylidene]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_NAME>
8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]oxiran-2-yl]octanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]oxiran-2-yl]caprylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13,17H,2,5-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13-

> <PUBCHEM_IUPAC_INCHIKEY>
AAJODOMQIUQTFG-XAICKWAHSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
292.20384475

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CC=C1C(O1)CCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C=C/1\C(O1)CCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.20384475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
4  5  3

$$$$