59055560
  -OEChem-04192410012D

 43 42  0     1  0  0  0  0  0999 V2000
   13.7953   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    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
    9.8637    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 16  3  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59055560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgDIECDSCAgAAAAgAAAICAEAAAgAFBIAAQAAUAAEgAAIEAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,13E)-15-hydroxyhexadeca-5,13-dien-11-ynoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,13E)-15-hydroxyhexadeca-5,13-dien-11-ynoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,13<I>E</I>)-15-hydroxyhexadeca-5,13-dien-11-ynoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,13E)-15-hydroxyhexadeca-5,13-dien-11-ynoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,13E)-15-oxidanylhexadeca-5,13-dien-11-ynoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,13E)-15-hydroxyhexadeca-5,13-dien-11-ynoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24O3/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h6,8,11,13,15,17H,2-5,10,12,14H2,1H3,(H,18,19)/b8-6-,13-11+

> <PUBCHEM_IUPAC_INCHIKEY>
KDOWFSVISAQLFE-OWEOKAMTSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
264.17254462

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
264.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C=CC#CCCCCC=CCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(/C=C/C#CCCCC/C=C\CCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.17254462

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
15  3  3

$$$$