5320249
 OpenBabel05082101102D

 26 25  0  0  0  0  0  0  0  0999 V2000
    6.3301    0.4400    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
    7.1962   -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
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    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
    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
    6.7287    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5349    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
    8.3722   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3700    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
    1.4631    0.2500    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  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5320249

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
149

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADACAAAACAAAAAACAAiBCAAAAAAAgAAAICAAAAAgIAAIAAQAAAAAAgAAIgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-3,7-dimethylocta-1,3,7-triene

>  <PUBCHEM_IUPAC_CAS_NAME>
(3E)-3,7-dimethylocta-1,3,7-triene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-3,7-dimethylocta-1,3,7-triene

>  <PUBCHEM_IUPAC_NAME>
(3E)-3,7-dimethylocta-1,3,7-triene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-3,7-dimethylocta-1,3,7-triene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-3,7-dimethylocta-1,3,7-triene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+

>  <PUBCHEM_IUPAC_INCHIKEY>
XJPBRODHZKDRCB-CSKARUKUSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
136.125201

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)CCC=C(C)C=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)CC/C=C(\C)/C=C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.125201

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
