113204
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   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
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
113204

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
77.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAACAjhlgYugBIIFACgARRnRAQAgCQREiAIUAA4eAACREBAIQgVAAACAADQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(methoxymethyl)pyrazine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(methoxymethyl)pyrazine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(methoxymethyl)pyrazine

>  <PUBCHEM_IUPAC_NAME>
2-(methoxymethyl)pyrazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(methoxymethyl)pyrazine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methoxymethyl)pyrazine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8N2O/c1-9-5-6-4-7-2-3-8-6/h2-4H,5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DXLUAQMRYDUZCJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.5

>  <PUBCHEM_EXACT_MASS>
124.063663

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
124.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COCC1=NC=CN=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COCC1=NC=CN=C1

>  <PUBCHEM_CACTVS_TPSA>
35

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
124.063663

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
2  5  8
2  7  8
3  6  8
3  9  8
5  6  8
7  9  8

$$$$
