Mrv1909 02282022332D          

  3  2  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  3  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
DB04337

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04337

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02202

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isocyanomethane

> <SYNONYMS>
Methyl isocyanide; Methyl isonitrile; Methylisonitrile

$$$$