10882273
  -OEChem-05102416042D

 56 56  0     1  0  0  0  0  0999 V2000
    6.5010   -3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0010   -2.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8671   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626   -3.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -3.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685   -1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3871   -0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9885   -1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6772   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0757   -0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2531    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8546    0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    3.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    3.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5 25  1  0  0  0  0
  6  8  1  6  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  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
 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 20  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  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
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10882273

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQACUAAFwAALEAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-7-[(2S,3S)-3-[(2Z,5Z)-1-hydroxyundeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-7-[(2S,3S)-3-[(2Z,5Z)-1-hydroxyundeca-2,5-dienyl]-2-oxiranyl]-5-heptenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-7-[(2<I>S</I>,3<I>S</I>)-3-[(2<I>Z</I>,5<I>Z</I>)-1-hydroxyundeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-7-[(2S,3S)-3-[(2Z,5Z)-1-hydroxyundeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-7-[(2S,3S)-3-[(2Z,5Z)-1-oxidanylundeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-7-[(2S,3S)-3-[(2Z,5Z)-1-hydroxyundeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-11-14-17(21)20-18(24-20)15-12-9-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17?,18-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WWOUHSVXNYZFBQ-RNGYDEEPSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
336.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
336.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CC(C1C(O1)CC=CCCCC(=O)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)O

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.23005950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
7  2  3
5  7  5
6  8  6

$$$$