768
  -OEChem-12291717033D

  3  2  0     0  0  0  0  0  0999 V2000
   -0.5800    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01897

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C#N

> <INCHI_IDENTIFIER>
InChI=1S/CHN/c1-2/h1H

> <INCHI_KEY>
LELOWRISYMNNSU-UHFFFAOYSA-N

> <FORMULA>
CHN

> <MOLECULAR_WEIGHT>
27.0253

> <EXACT_MASS>
27.010899037

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.307056162334641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
formonitrile

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.34619831566666665

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499999999999998

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
7.0145

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen cyanide

> <JCHEM_VEBER_RULE>
1

$$$$