3246903
  -OEChem-05042415522D

 56 56  0     1  0  0  0  0  0999 V2000
   12.5632   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0632   -0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9292    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5273   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3933    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1254    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6248   -0.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5016   -0.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3278    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5307    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1288   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9258   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7919    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9948    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8608   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6579   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5239    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7269    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6814   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5284   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3014    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2150    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  6  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 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  3  0  0  0
  9 30  1  0  0  0  0
 10 12  2  3  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 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  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 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  3  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 21  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 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3246903

> <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>
10-hydroxy-10-[(2R,3S)-3-oct-2-enyloxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
10-hydroxy-10-[(2R,3S)-3-oct-2-enyl-2-oxiranyl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-hydroxy-10-[(2<I>R</I>,3<I>S</I>)-3-oct-2-enyloxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_NAME>
10-hydroxy-10-[(2R,3S)-3-oct-2-enyloxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-[(2R,3S)-3-oct-2-enyloxiran-2-yl]-10-oxidanyl-deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-hydroxy-10-[(2R,3S)-3-oct-2-enyloxiran-2-yl]deca-5,8-dienoic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
DWNBPRRXEVJMPO-AQCCAAQSSA-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=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC=CC[C@H]1[C@H](O1)C(C=CCC=CCCCC(=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>
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
18  20  1
7  2  3
5  7  6
6  8  6
9  11  1

$$$$