16204532
 OpenBabel05082101102D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.3301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16204532

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
141

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABgAAAHAAAAAAADQjBFgQsgBIIEACgARRnRAAAgCQxEiAIUAA4cAgAYEJAkQCUAAAAgADAQAEQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(cyclohexylmethyl)pyrazine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(cyclohexylmethyl)pyrazine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(cyclohexylmethyl)pyrazine

>  <PUBCHEM_IUPAC_NAME>
2-(cyclohexylmethyl)pyrazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(cyclohexylmethyl)pyrazine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(cyclohexylmethyl)pyrazine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N2/c1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h6-7,9-10H,1-5,8H2

>  <PUBCHEM_IUPAC_INCHIKEY>
DGJZDAIWCSVZBI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.9

>  <PUBCHEM_EXACT_MASS>
176.131349

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H16N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)CC2=NC=CN=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)CC2=NC=CN=C2

>  <PUBCHEM_CACTVS_TPSA>
25.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.131349

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
1  10  8
1  12  8
10  11  8
12  13  8
2  11  8
2  13  8

$$$$
