26333
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  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
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    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
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26333

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
112

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAADQjBFgQugBIIEACgARRnRAAAgCQxEiAIWAA4cAgAYEJAkACUAAAggADISAMQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isobutyl-3-methyl-pyrazine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-(2-methylpropyl)pyrazine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-(2-methylpropyl)pyrazine

>  <PUBCHEM_IUPAC_NAME>
2-methyl-3-(2-methylpropyl)pyrazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-(2-methylpropyl)pyrazine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isobutyl-3-methyl-pyrazine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N2/c1-7(2)6-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZHMIODDNZRIENW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
150.115698

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=CN=C1CC(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=CN=C1CC(C)C

>  <PUBCHEM_CACTVS_TPSA>
25.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.115698

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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  5  8
10  11  8
2  11  8
2  8  8
5  8  8

$$$$
