11537064
  -OEChem-04242413262D

 55 55  0     1  0  0  0  0  0999 V2000
   12.0263   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4545   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5885    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -0.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5263   -0.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3923    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7224   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5885    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9647   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0879   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5919   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3889   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2549    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4579    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3239   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1210   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  4 24  1  0  0  0  0
  5  7  1  6  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 31  1  0  0  0  0
 10 12  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
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11537064

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQACQAAEwAAIAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]-2-oxiranyl]-5-heptenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-7-[(2<I>S</I>,3<I>R</I>)-3-[(2<I>E</I>,5<I>E</I>)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6+,12-9+,13-10+/t18-,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DBWQSCSXHFNTMO-DWCISJCFSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
320.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/C/C=C/C[C@@H]1[C@@H](O1)C/C=C/CCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.23514488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  6  6
5  7  6

$$$$