59098323
  -OEChem-04262407572D

 57 56  0     1  0  0  0  0  0999 V2000
    5.4641    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    5.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    5.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    5.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    5.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689   -3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704   -3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 50  1  0  0  0  0
  2 23  1  0  0  0  0
  2 57  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  3  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59098323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgDIECDSCAgAAAAgAAAICAEAAAgAFBIAAQAAUAAEgAAIEAOIgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z,16R)-16-hydroxyicos-14-en-5-ynoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z,16R)-16-hydroxyeicos-14-en-5-ynoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>,16<I>R</I>)-16-hydroxyicos-14-en-5-ynoic acid

> <PUBCHEM_IUPAC_NAME>
(Z,16R)-16-hydroxyicos-14-en-5-ynoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z,16R)-16-oxidanylicos-14-en-5-ynoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z,16R)-16-hydroxyeicos-14-en-5-ynoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h14,17,19,21H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b17-14-/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NFRWQXGERCXBBS-RBAUTDOXSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
322.25079494

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
322.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C=CCCCCCCCC#CCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[C@H](/C=C\CCCCCCCC#CCCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.25079494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
11  1  6

$$$$