444800
  -OEChem-10051720223D

 16 16  0     0  0  0  0  0  0999 V2000
   -0.2515   -0.6976   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8168    1.1769    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    0.6307   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -1.0055   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    0.1815    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -1.6667    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    2.1739    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787   -2.0385   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    0.4766    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -1.5224   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -2.6854    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -1.5222    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    1.0997    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    2.4462   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282    1.0991   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB03789

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=C[NH+]=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3/p+1

> <INCHI_KEY>
GIWQSPITLQVMSG-UHFFFAOYSA-O

> <FORMULA>
C5H9N2

> <MOLECULAR_WEIGHT>
97.1384

> <EXACT_MASS>
97.076573298

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5816008480646884

> <JCHEM_AVERAGE_POLARIZABILITY>
11.06534065295018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethyl-1H-imidazol-3-ium

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
0.20151658933333344

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.143034235543747

> <JCHEM_POLAR_SURFACE_AREA>
19.07

> <JCHEM_REFRACTIVITY>
39.1624

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$