Mrv1652310201623082D          

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   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11985

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC=C(COC(CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15Cl2F3N2O/c20-15-5-6-16(17(21)9-15)18(10-26-8-7-25-12-26)27-11-13-1-3-14(4-2-13)19(22,23)24/h1-9,12,18H,10-11H2

> <INCHI_KEY>
FUAHXHWSMYFWGE-UHFFFAOYSA-N

> <FORMULA>
C19H15Cl2F3N2O

> <MOLECULAR_WEIGHT>
415.24

> <EXACT_MASS>
414.051353

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
38.04816413412564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)-2-{[4-(trifluoromethyl)phenyl]methoxy}ethyl]-1H-imidazole

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
5.626127489333333

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901775012

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
99.4317

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(2,4-dichlorophenyl)-2-{[4-(trifluoromethyl)phenyl]methoxy}ethyl]imidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11985

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dapaconazole

> <SYNONYMS>
Dapaconazole

$$$$