6436464
  -OEChem-04162403062D

 41 40  0     1  0  0  0  0  0999 V2000
    4.5981   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 32  1  0  0  0  0
  2 15  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  3  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6436464

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgDAECBCAAAAAAAgAAAICAAAAAgIFAIAAQAAUAAEgAAIkAMAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,8<I>E</I>,10<I>E</I>)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol

> <PUBCHEM_IUPAC_NAME>
(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+

> <PUBCHEM_IUPAC_INCHIKEY>
UPXPHJXYZGEBCW-JHTNEVNSSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
258.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
258.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(CCC=CC=CC#CC#CC=CCO)O

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.161979940

> <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>
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>
3  1  3

$$$$