51001696
  -OEChem-10051722383D

 42 44  0     1  0  0  0  0  0999 V2000
    4.3506   -0.1797    1.8828 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -4.9901   -0.5313 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3885    0.6468   -0.1960 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294   -1.1495   -1.3675 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4486   -1.3079    0.7545 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    0.3633   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    2.9466   -0.5859 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    4.9185    0.4309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.4922    0.0504 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5315    1.5197   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -0.8768   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -0.1122    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -0.2297    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -1.2566    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -1.7688   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    3.7079   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    3.7155    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    0.9166    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -1.4854    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238   -2.5285    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -3.0407   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -3.4206   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043   -0.4485    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    4.9204   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330    0.8073    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -1.5947    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7611   -0.5649   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841    0.8888    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    1.3705   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    1.4951   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.5896    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -1.0806    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -1.4964   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    3.3355   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    3.3474    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    1.9000    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -2.3867    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697   -2.8266    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -3.7243   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320    1.7124    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   -2.5771    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749    5.7942   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 33  1  0  0  0  0
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 17 35  1  0  0  0  0
 18 25  1  0  0  0  0
 18 36  1  0  0  0  0
 19 26  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
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 23 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11985

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FUAHXHWSMYFWGE-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$