6433089
 OpenBabel05082101102D

 27 26  0  0  0  0  0  0  0  0999 V2000
    8.9282    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6433089

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
173

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAADAECBCAAgAAAAAAAAICAAAAAAIAAIAAQAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-undeca-1,3-dien-5-yne

>  <PUBCHEM_IUPAC_CAS_NAME>
(3E)-undeca-1,3-dien-5-yne

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-undeca-1,3-dien-5-yne

>  <PUBCHEM_IUPAC_NAME>
(3E)-undeca-1,3-dien-5-yne

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-undeca-1,3-dien-5-yne

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-undeca-1,3-dien-5-yne

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7H,1,4,6,8,10H2,2H3/b7-5+

>  <PUBCHEM_IUPAC_INCHIKEY>
VJCOQIJZYGQPKM-FNORWQNLSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
148.125201

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H16

>  <PUBCHEM_MOLECULAR_WEIGHT>
148.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC#CC=CC=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC#C/C=C/C=C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.125201

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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

$$$$
