10901
  -OEChem-09202313163D

  8  7  0     0  0  0  0  0  0999 V2000
    1.6838    0.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    0.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -0.1258    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -1.2332    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.2479   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    1.0111   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    0.1044    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03714

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DFNYGALUNNFWKJ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$