16220105
 OpenBabel05082101102D

 38 38  0  0  0  0  0  0  0  0999 V2000
    3.1350    0.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.0119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.0488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    7.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    7.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16220105

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
166

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHAAAAAAACAjBFgQugBIIEACgARRnRAAAgCQxEiAAUAA4cAgAYEBAgQAUAAAAAADAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-5-methyl-pyrazine;2-ethyl-6-methyl-pyrazine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-5-methylpyrazine;2-ethyl-6-methylpyrazine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-5-methylpyrazine;2-ethyl-6-methylpyrazine

>  <PUBCHEM_IUPAC_NAME>
2-ethyl-5-methylpyrazine;2-ethyl-6-methylpyrazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-5-methyl-pyrazine;2-ethyl-6-methyl-pyrazine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-5-methyl-pyrazine;2-ethyl-6-methyl-pyrazine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C7H10N2/c1-3-7-5-8-6(2)4-9-7;1-3-7-5-8-4-6(2)9-7/h2*4-5H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MHVIQJDXHDKUAM-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
244.168797

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H20N4

>  <PUBCHEM_MOLECULAR_WEIGHT>
244.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NC(=CN=C1)C.CCC1=NC=C(N=C1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC(=CN=C1)C.CCC1=NC=C(N=C1)C

>  <PUBCHEM_CACTVS_TPSA>
51.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.168797

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  7  8
11  16  8
14  15  8
2  15  8
2  8  8
3  13  8
3  14  8
4  12  8
4  16  8
7  12  8
8  13  8

$$$$
