107099
 OpenBabel05082101102D

 33 33  0  0  1  0  0  0  0  0999 V2000
    2.0000   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  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  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107099

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
284

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHAAAAAAADQCBAAACAAAAAACQBiBCAAAAAAAgAAAACAAAAAgAgAIAAQAAAAAAgAAIAAsAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methylpent-3-enyl)-1-cyclohex-3-enecarbonitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile

>  <PUBCHEM_IUPAC_NAME>
3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H19N/c1-11(2)5-3-6-12-7-4-8-13(9-12)10-14/h5,7,13H,3-4,6,8-9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GEJOPKQYKGEUFA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
189.15175

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H19N

>  <PUBCHEM_MOLECULAR_WEIGHT>
189.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC1=CCCC(C1)C#N)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC1=CCCC(C1)C#N)C

>  <PUBCHEM_CACTVS_TPSA>
23.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.15175

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <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>
2  10  3

$$$$
