61700
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.0369    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  7  2  0  0  0  0
  2  8  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 11  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61700

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAADQjBFgQugBIIEACgARRnRAAAgCQxEiAAUAA4cAgAYEBAgQAUAAAAAADAQAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropyl-5-methyl-pyrazine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-5-propan-2-ylpyrazine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-5-propan-2-ylpyrazine

>  <PUBCHEM_IUPAC_NAME>
2-methyl-5-propan-2-ylpyrazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-5-propan-2-yl-pyrazine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropyl-5-methyl-pyrazine

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

>  <PUBCHEM_IUPAC_INCHIKEY>
PGTQKVQDZHXLOP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
136.100048

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(C=N1)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(C=N1)C(C)C

>  <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  7  8
2  8  8
4  7  8
8  9  8

$$$$
