5321047
  -OEChem-09272320512D

 24 24  0     0  0  0  0  0  0999 V2000
    2.8090    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6913   -2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7402   -2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812   -0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    3.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.7429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4997   -3.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2809   -2.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828   -1.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2794   -2.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9930   -0.7803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  3  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  3  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5321047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
348

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyBIAABEDIEKhSgAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>E</I>,7<I>E</I>)-nona-1,7-dien-3,5-diynyl]furan

> <PUBCHEM_IUPAC_NAME>
2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+

> <PUBCHEM_IUPAC_INCHIKEY>
GRBKWAXRYIITKG-QFMFQGICSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
182.073164938

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
182.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC#CC#CC=CC1=CC=CO1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C#CC#C/C=C/C1=CC=CO1

> <PUBCHEM_CACTVS_TPSA>
13.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.073164938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1  2  8
1  5  8
2  3  8
3  4  8
4  5  8

$$$$