11646
  -OEChem-02282017333D

  6  5  0     0  0  0  0  0  0999 V2000
    0.0827    0.0001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3398   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -0.0001    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.4618    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    0.5644   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -1.0267   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <DATABASE_ID>
DB04337

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/C2H3N/c1-3-2/h1H3

> <INCHI_KEY>
ZRKSVHFXTRFQFL-UHFFFAOYSA-N

> <FORMULA>
C2H3N

> <MOLECULAR_WEIGHT>
41.0519

> <EXACT_MASS>
41.026549101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999995563503

> <JCHEM_AVERAGE_POLARIZABILITY>
4.373547116825263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isocyanomethane

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-1.9584090032092791

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.35295978696274

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
21.5116

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
1

$$$$