257
  Mrv1652305271900062D          

 25 28  0  0  0  0            999 V2000
    2.6961   -1.4598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.0153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    2.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  2  0  0  0  0
 13 22  2  0  0  0  0
 14 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022740

> <DATABASE_NAME>
foodb

> <SMILES>
ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H

> <INCHI_KEY>
VNFPBHJOKIVQEB-UHFFFAOYSA-N

> <FORMULA>
C22H17ClN2

> <MOLECULAR_WEIGHT>
344.837

> <EXACT_MASS>
344.108026261

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.24884289807099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2-chlorophenyl)diphenylmethyl]-1H-imidazole

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
5.8394516706666675

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.623921641469917

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
103.76450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clotrimazole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022740

> <GENERIC_NAME>
Clotrimazole

$$$$