20843328
  -OEChem-05032421142D

 49 49  0     1  0  0  0  0  0999 V2000
    9.4282   -4.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -3.4720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666   -3.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1928   -2.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957   -2.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -4.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632   -3.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142   -1.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9157   -2.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7023   -2.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292   -1.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0823   -0.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 19  1  0  0  0  0
  2 49  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  6  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  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  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20843328

> <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>
AAADceB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAACAAgIAAICAEAAAgIBBIAAQAAUAAEwAAIgAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z,11Z)-11-[(3S)-3-[(Z)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z,11Z)-11-[(3S)-3-[(Z)-pent-2-enyl]-2-oxiranylidene]-9-undecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>,11<I>Z</I>)-11-[(3<I>S</I>)-3-[(<I>Z</I>)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z,11Z)-11-[(3S)-3-[(Z)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z,11Z)-11-[(3S)-3-[(Z)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z,11Z)-11-[(3S)-3-[(Z)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14-/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YZBZORUZOSCZRN-DCUPSMFCSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
292.20384475

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC1C(=CC=CCCCCCCCC(=O)O)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C[C@H]1/C(=C/C=C\CCCCCCCC(=O)O)/O1

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.20384475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  10  6

$$$$