Mrv1909 07182216162D          

 17 19  0  0  0  0            999 V2000
    0.0828   -1.6570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -2.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -2.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    2.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    2.8894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16832

> <DATABASE_NAME>
drugbank

> <SMILES>
N#CC1=CC=C(C=C1)C1CCCC2=CN=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2

> <INCHI_KEY>
CLPFFLWZZBQMAO-UHFFFAOYSA-N

> <FORMULA>
C14H13N3

> <MOLECULAR_WEIGHT>
223.279

> <EXACT_MASS>
223.110947431

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999998665882402

> <JCHEM_AVERAGE_POLARIZABILITY>
24.240666393106228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonitrile

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.411907734333333

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.874805829209467

> <JCHEM_POLAR_SURFACE_AREA>
41.61

> <JCHEM_REFRACTIVITY>
66.45700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fadrozole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16832

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fadrozole

> <SYNONYMS>
Fadrozole

$$$$