Mrv1652304272018272D          

  9  9  0  0  0  0            999 V2000
   -2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB005511

> <DATABASE_NAME>
CDB

> <SMILES>
CNCC1=NC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3/c1-7-4-6-5-8-2-3-9-6/h2-3,5,7H,4H2,1H3

> <INCHI_KEY>
LPLXKLMQYQPDPA-UHFFFAOYSA-N

> <FORMULA>
C6H9N3

> <MOLECULAR_WEIGHT>
123.159

> <EXACT_MASS>
123.079647302

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.180723453644655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl[(pyrazin-2-yl)methyl]amine

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.822278318

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.176736676058635

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
34.47

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl(pyrazin-2-ylmethyl)amine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005511

> <GENERIC_NAME>
methylaminomethylpyrazine

$$$$