3322
  -OEChem-10131505542D

 42 41  0     1  0  0  0  0  0999 V2000
    2.5369   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  3  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  3  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  3  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3322

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgDAECBCAAgAAAAgAAAICAAAAAgAFAIAAQAAAAAAgAAIEAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
heptadeca-1,9-dien-4,6-diyn-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-heptadeca-1,9-dien-4,6-diynol

> <PUBCHEM_IUPAC_NAME>
heptadeca-1,9-dien-4,6-diyn-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptadeca-1,9-dien-4,6-diyn-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptadeca-1,9-dien-4,6-diyn-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UGJAEDFOKNAMQD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
244.182715

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
244.37186

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC=CCC#CC#CC(C=C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC=CCC#CC#CC(C=C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.182715

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  38  3
9  10  1

$$$$
