27457
  DSViewer          3D                             0

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.2161   -0.6399   -0.0003 N   0  0  0  0  0  0  0  0  0  1
    4.3020    2.0908    0.0001 N   0  0  0  0  0  0  0  0  0  2
    1.8101   -0.6888    0.0004 C   0  0  0  0  0  0  0  0  0  3
    3.1327    0.0267    0.0001 C   0  0  0  0  0  0  0  0  0  4
    3.1791    1.4936    0.0003 C   0  0  0  0  0  0  0  0  0  5
    2.0452   -2.2107    0.0001 C   0  0  0  0  0  0  0  0  0  6
    1.9060    2.2922    0.0008 C   0  0  0  0  0  0  0  0  0  7
    5.4506    0.0217   -0.0006 C   0  0  0  0  0  0  0  0  0  8
    5.4923    1.3533   -0.0004 C   0  0  0  0  0  0  0  0  0  9
    1.2469   -0.4091    0.8907 H   0  0  0  0  0  0  0  0  0 10
    1.2464   -0.4089   -0.8896 H   0  0  0  0  0  0  0  0  0 11
    1.0853   -2.7271    0.0003 H   0  0  0  0  0  0  0  0  0 12
    2.6087   -2.4919    0.8897 H   0  0  0  0  0  0  0  0  0 13
    2.6082   -2.4917   -0.8900 H   0  0  0  0  0  0  0  0  0 14
    1.0519    1.6151    0.0009 H   0  0  0  0  0  0  0  0  0 15
    1.8705    2.9208   -0.8890 H   0  0  0  0  0  0  0  0  0 16
    1.8710    2.9205    0.8908 H   0  0  0  0  0  0  0  0  0 17
    6.3770   -0.5527   -0.0009 H   0  0  0  0  0  0  0  0  0 18
    6.4528    1.8686   -0.0006 H   0  0  0  0  0  0  0  0  0 19
  1  4  2  0  0  0
  1  8  1  0  0  0
  2  5  2  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27457

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
83

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAACAjBFgQugBIIEACgARRnRAAAgCQxEiAIWAA4cAgAYEJAgAAUAAAgAADISAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-3-methylpyrazine

> <PUBCHEM_IUPAC_NAME>
2-ethyl-3-methylpyrazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-3-methyl-pyrazine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LNIMMWYNSBZESE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
122.084

> <PUBCHEM_MOLECULAR_FORMULA>
C7H10N2

> <PUBCHEM_MOLECULAR_WEIGHT>
122.168

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NC=CN=C1C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC=CN=C1C

> <PUBCHEM_CACTVS_TPSA>
25.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.084

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  8  8
2  5  8
2  9  8
4  5  8
8  9  8

$$$$
