Mrv0541 02231216542D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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  CHG  1   3   1
M  END
> <DATABASE_ID>
DB03399

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[N+]#C

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N/c1-3-4-2/h2H,3H2,1H3/q+1

> <INCHI_KEY>
JEGVKBYNUPNGJU-UHFFFAOYSA-N

> <FORMULA>
C3H6N

> <MOLECULAR_WEIGHT>
56.0864

> <EXACT_MASS>
56.050024197

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999994629726

> <JCHEM_AVERAGE_POLARIZABILITY>
6.566388139905464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl(methylidyne)azanium

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
-1.6016010485426124

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.270003554434673

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
17.459799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03399

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01344

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl Isocyanide

$$$$