Mrv2304 09202317162D          

  4  3  0  0  0  0            999 V2000
    1.0313   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03714

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N2/c3-1-2-4/h1,3H2

> <INCHI_KEY>
DFNYGALUNNFWKJ-UHFFFAOYSA-N

> <FORMULA>
C2H4N2

> <MOLECULAR_WEIGHT>
56.068

> <EXACT_MASS>
56.037448137

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999959293670638

> <JCHEM_AVERAGE_POLARIZABILITY>
5.562382194118944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoacetonitrile

> <JCHEM_LOGP>
-1.0895266903333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.390336289911015

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
14.982699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
aminoacetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03714

> <NAME>
Aminoacetonitrile

> <CAS_NUMBER>
540-61-4

> <UNII>
3739OQ10IJ

$$$$