Mrv1572004221605352D          

 23 25  0  0  0  0            999 V2000
    1.7204    1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493   -0.2155    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366    1.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366   -0.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -1.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  2  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  2  0  0  0  0
 20 10  2  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22  7  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019274

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.ClC1=CC=CC(=C1)C(N1C=CN=C1)C1=CC2=C(C=C1)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN4.ClH/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15;/h1-11,17H,(H,20,21);1H

> <INCHI_KEY>
OTSZCHORPMQCBZ-UHFFFAOYSA-N

> <FORMULA>
C17H14Cl2N4

> <MOLECULAR_WEIGHT>
345.23

> <EXACT_MASS>
344.0595519

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.540565113824062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3-chlorophenyl)(1H-imidazol-1-yl)methyl]-1H-1,3-benzodiazole hydrochloride

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.4774680226666663

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.196942550949835

> <JCHEM_PKA_STRONGEST_BASIC>
6.743812844103325

> <JCHEM_POLAR_SURFACE_AREA>
46.5

> <JCHEM_REFRACTIVITY>
86.52019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3-chlorophenyl)(imidazol-1-yl)methyl]-3H-1,3-benzodiazole hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Liarozole hydrochloride

> <CAS>
145858-50-0

$$$$