Mrv1652305271900162D          

  5  5  0  0  0  0            999 V2000
   13.0661  -12.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0661  -13.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8507  -13.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3357  -12.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8507  -12.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012307

> <DATABASE_NAME>
foodb

> <SMILES>
N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)

> <INCHI_KEY>
RAXXELZNTBOGNW-UHFFFAOYSA-N

> <FORMULA>
C3H4N2

> <MOLECULAR_WEIGHT>
68.0773

> <EXACT_MASS>
68.037448138

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.556334183945702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-imidazole

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.145224207

> <ALOGPS_LOGS>
0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.396939092733913

> <JCHEM_PKA_STRONGEST_BASIC>
6.967149345274132

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
19.0128

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidazole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012307

> <GENERIC_NAME>
Imidazole

$$$$