72662
  DSViewer          3D                             0

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4191    0.0004    0.0004 O   0  0  0  0  0  0  0  0  0  1
    3.5733   -1.9668   -0.0001 O   0  0  0  0  0  0  0  0  0  2
    5.9712   -0.7003   -0.0002 N   0  0  0  0  0  0  0  0  0  3
    6.0475    2.0297    0.0004 N   0  0  0  0  0  0  0  0  0  4
    4.8874   -0.0355    0.0001 C   0  0  0  0  0  0  0  0  0  5
    3.6044   -0.7308    0.0001 C   0  0  0  0  0  0  0  0  0  6
    4.9273    1.4277    0.0004 C   0  0  0  0  0  0  0  0  0  7
    7.2031   -0.0359   -0.0002 C   0  0  0  0  0  0  0  0  0  8
    7.2406    1.2960    0.0001 C   0  0  0  0  0  0  0  0  0  9
    1.3008   -0.8913    0.0003 C   0  0  0  0  0  0  0  0  0 10
    3.9995    1.9998    0.0006 H   0  0  0  0  0  0  0  0  0 11
    8.1311   -0.6076   -0.0004 H   0  0  0  0  0  0  0  0  0 12
    8.1995    1.8144    0.0001 H   0  0  0  0  0  0  0  0  0 13
    0.3757   -0.3148    0.0006 H   0  0  0  0  0  0  0  0  0 14
    1.3366   -1.5199    0.8901 H   0  0  0  0  0  0  0  0  0 15
    1.3364   -1.5196   -0.8897 H   0  0  0  0  0  0  0  0  0 16
  1  6  1  0  0  0
  1 10  1  0  0  0
  2  6  2  0  0  0
  3  5  2  0  0  0
  3  8  1  0  0  0
  4  7  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 13  1  0  0  0
 10 14  1  0  0  0
 10 15  1  0  0  0
 10 16  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72662

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
127

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAACAjBlgYuiBIIFACoART3TAQAgCQXEiAIUAG4eEACREhAICgVAIACAADQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl pyrazine-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-pyrazinecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl pyrazine-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl pyrazine-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pyrazinic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6N2O2/c1-10-6(9)5-4-7-2-3-8-5/h2-4H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
TWIIRMSFZNYMQE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
138.043

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
138.124

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=NC=CN=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=NC=CN=C1

> <PUBCHEM_CACTVS_TPSA>
52.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.043

> <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>
3  5  8
3  8  8
4  7  8
4  9  8
5  7  8
8  9  8

$$$$
