57369968
  -OEChem-05062409252D

 58 58  0     1  0  0  0  0  0999 V2000
   15.4904   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904   -0.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9904   -0.3170    0.0000 C   0  0  2  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
   14.1244    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
   18.5885    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4545   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3205    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.3170    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
    9.7942   -0.3170    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
    6.3301   -0.3170    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
    8.0622   -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
    4.5981   -0.3170    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
    2.0000    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4288   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5520   -0.7554    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
   14.5229    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    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
   18.9870    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1899    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0560   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8530   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6305   -0.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8574    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0105    0.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.8030    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
    9.3267    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.6580    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
    5.9316   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9370    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
    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
    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
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4 25  1  0  0  0  0
  5  7  1  1  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  3  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  3  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  2  3  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57369968

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
13-[(2S,3R)-3-pentyl-2-oxiranyl]trideca-5,8,11-trienoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 13-[(2<I>S</I>,3<I>R</I>)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate

> <PUBCHEM_IUPAC_NAME>
methyl 13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
13-[(2S,3R)-3-amyloxiran-2-yl]trideca-5,8,11-trienoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7-8,10-11,14,19-20H,3-4,6,9,12-13,15-18H2,1-2H3/t19-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MQCWCUDQEBWUAM-UXHICEINSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
334.25079494

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
334.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H]1[C@@H](O1)CC=CCC=CCC=CCCCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.25079494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  1
15  16  1
20  21  1
4  6  5
5  7  5

$$$$