1551245
 OpenBabel05082101102D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.5369    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1551245

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
208

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAADACBAAACAAAAAACQBiBCAAAgAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-3,7-dimethylocta-2,6-dienenitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-3,7-dimethylocta-2,6-dienenitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-3,7-dimethylocta-2,6-dienenitrile

>  <PUBCHEM_IUPAC_NAME>
(2Z)-3,7-dimethylocta-2,6-dienenitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-3,7-dimethylocta-2,6-dienenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-3,7-dimethylocta-2,6-dienenitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7-

>  <PUBCHEM_IUPAC_INCHIKEY>
HLCSDJLATUNSSI-YFHOEESVSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
149.120449

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H15N

>  <PUBCHEM_MOLECULAR_WEIGHT>
149.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CC#N)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C\C#N)/C)C

>  <PUBCHEM_CACTVS_TPSA>
23.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.120449

>  <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

$$$$
