59870936
  -OEChem-05042417042D

 53 53  0     1  0  0  0  0  0999 V2000
    9.0991    1.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    2.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4651    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    2.4400    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
   12.1972    2.9400    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
   13.0632    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
    3.4030   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -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
    2.5369    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4400    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
   10.0375    2.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607    2.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8637    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9326    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7297    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5957    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4662    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    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  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 44  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  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  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 12 17  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  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
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  2  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
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59870936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgIBBIAIQACUAAEwAAIoAOI7CzAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]-2-oxiranyl]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-[(1<I>E</I>,3<I>E</I>,5<I>Z</I>,8<I>Z</I>)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+

> <PUBCHEM_IUPAC_INCHIKEY>
UFPQIRYSPUYQHK-JIXRGSAKSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
318.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CC=CC=CC1C(O1)CCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C=C\C=C\C1C(O1)CCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.21949481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
4  6  3
5  8  3

$$$$