Mrv1652307282022222D          

 19 20  0  0  0  0            999 V2000
    3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -3.5724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8564   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 17 10  2  0  0  0  0
 18  6  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19  7  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006242

> <DATABASE_NAME>
CDB

> <SMILES>
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2

> <INCHI_KEY>
PZBPKYOVPCNPJY-UHFFFAOYSA-N

> <FORMULA>
C14H14Cl2N2O

> <MOLECULAR_WEIGHT>
297.18

> <EXACT_MASS>
296.048318494

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.60033072477306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)-2-(prop-2-en-1-yloxy)ethyl]-1H-imidazole

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.7550557136666667

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291927537269

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
78.0081

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imazalil

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB006242

> <GENERIC_NAME>
Imazalil

$$$$