Mrv0541 02231216222D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB02671

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C[NH+]=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1

> <INCHI_KEY>
MCTWTZJPVLRJOU-UHFFFAOYSA-O

> <FORMULA>
C4H7N2

> <MOLECULAR_WEIGHT>
83.1118

> <EXACT_MASS>
83.060923234

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2731951939417392

> <JCHEM_AVERAGE_POLARIZABILITY>
9.004193946348177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1H-imidazol-3-ium

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
0.07845185866666653

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.575055264500313

> <JCHEM_POLAR_SURFACE_AREA>
19.07

> <JCHEM_REFRACTIVITY>
23.956

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02671

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00077

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Methylimidazole

$$$$