109301
 OpenBabel05082101102D

 33 34  0  0  1  0  0  0  0  0999 V2000
    2.4329   -2.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.4972    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6508   -0.3173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9096    0.6486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5391    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -0.9094    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9361    0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086    0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    2.1119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689   -0.9371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956    0.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    2.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    2.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -1.3541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    0.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -0.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    1.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3361   -1.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    2.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    3.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    2.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    1.4874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    0.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4846    0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116    0.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8646    1.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109301

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
304

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAAAAAAAAHAAAAAAADQCBAAACAAAAAACQBiBCAAAAAAAgAAAACAAAAAgAgAIAAQAAAAAAgAAIAAsAgMAOgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-isopropyl-5-methyl-bicyclo[2.2.2]oct-5-ene-2-carbonitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]oct-5-enecarbonitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carbonitrile

>  <PUBCHEM_IUPAC_NAME>
5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carbonitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-7-propan-2-yl-bicyclo[2.2.2]oct-5-ene-2-carbonitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-isopropyl-5-methyl-bicyclo[2.2.2]oct-5-ene-2-carbonitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H19N/c1-8(2)12-6-10-5-11(7-14)13(12)4-9(10)3/h4,8,10-13H,5-6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZKFIXNXVHDGDTA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
189.15175

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H19N

>  <PUBCHEM_MOLECULAR_WEIGHT>
189.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(CC1CC2C(C)C)C#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2C(CC1CC2C(C)C)C#N

>  <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>
4

>  <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  8  3
3  10  3
4  7  3
6  14  3

$$$$
