166374
 OpenBabel05082101102D

 33 34  0  0  1  0  0  0  0  0999 V2000
    7.2602   -1.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1051    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214   -1.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196   -1.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    1.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    1.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -0.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    0.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411    1.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1403    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 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  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
 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>
166374

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
313

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAADAAAAAHAAAAAAADwCBAAACAAAAAACQBgBAAAAAAAAgAAAACAAAAAgAgAIAAAAAAAAAgAAIAAsAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
8,8-dimethyl-2,3,4,5,6,7-hexahydro-1<I>H</I>-naphthalene-2-carbonitrile

>  <PUBCHEM_IUPAC_NAME>
8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H19N/c1-13(2)7-3-4-11-6-5-10(9-14)8-12(11)13/h10H,3-8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GYSKLORPARLOKC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
189.15175

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H19N

>  <PUBCHEM_MOLECULAR_WEIGHT>
189.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC2=C1CC(CC2)C#N)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCCC2=C1CC(CC2)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>
10  14  3

$$$$
