Mrv1572004221603032D          

 18 19  0  0  0  0            999 V2000
    1.0075    1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -2.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -3.5426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    1.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    0.9949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  3  0  0  0  0
 16  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016311

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3.ClH/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;1H

> <INCHI_KEY>
UKCVAQGKEOJTSR-UHFFFAOYSA-N

> <FORMULA>
C14H14ClN3

> <MOLECULAR_WEIGHT>
259.74

> <EXACT_MASS>
259.0876252

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.28930676822465

> <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 hydrochloride

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.411907734333333

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.162906273811768

> <JCHEM_POLAR_SURFACE_AREA>
41.61

> <JCHEM_REFRACTIVITY>
66.457

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fadrozole hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fadrozole hydrochloride

> <CAS>
102676-31-3

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

$$$$