59693
  -OEChem-07182212163D

 30 32  0     1  0  0  0  0  0999 V2000
   -1.8038   -0.4064    0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -2.4665    0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -0.4885   -0.5611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    0.7244    0.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4171    2.0481    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    2.1711    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    1.0237   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.2870   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    0.4579    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.7264    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -1.5789   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    0.3596    1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    0.3107   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    0.1134    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    0.0641   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -0.0344   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -0.2849   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    0.8117    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    2.1311   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    2.8949    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    3.1299   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    2.1588    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    1.1619   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    1.0394   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -2.0935    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062   -1.9134   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.4720    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    0.3722   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    0.0394    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.0511   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3 17  3  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16832

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$