5282769
  -OEChem-05302104262D

 60 59  0     0  0  0  0  0  0999 V2000
    2.5369    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5239    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7269    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5929   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3899   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1674   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5474    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 60  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 20  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 19  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  2  0  0  0  0
 17 51  1  0  0  0  0
 18 21  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282769

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-icos-11-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-11-eicosenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-icos-11-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-icos-11-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-icos-11-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-eicos-11-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+

> <PUBCHEM_IUPAC_INCHIKEY>
BITHHVVYSMSWAG-MDZDMXLPSA-N

> <PUBCHEM_XLOGP3>
7.6

> <PUBCHEM_EXACT_MASS>
310.287180451

> <PUBCHEM_MOLECULAR_FORMULA>
C20H38O2

> <PUBCHEM_MOLECULAR_WEIGHT>
310.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C/CCCCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.287180451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

$$$$
