122943
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  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
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
122943

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
104

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAADgjBFgQugBIIEACgARRnRAAAgCQxEiAIUAA4cAgAYEBAgAAUAAAAAADAQAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butylpyrazine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butylpyrazine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>tert</I>-butylpyrazine

>  <PUBCHEM_IUPAC_NAME>
2-tert-butylpyrazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butylpyrazine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butylpyrazine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N2/c1-8(2,3)7-6-9-4-5-10-7/h4-6H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YNQZVOWNJKASKQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
136.100048

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=NC=CN=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=NC=CN=C1

>  <PUBCHEM_CACTVS_TPSA>
25.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.100048

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  4  8
1  9  8
2  10  8
2  8  8
4  8  8
9  10  8

$$$$
