ECN
  Mrv0541 02241213362D          

 25 27  0  0  0  0            999 V2000
    3.2273   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -2.2318    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -2.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520   -2.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    0.2432    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    0.2432    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -3.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -2.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -1.4068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7984   -0.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -2.6443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -3.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -1.6988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1 22  1  0  0  0  0
  2 23  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 24  2  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 25  1  1  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07705

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CN1C=CN=C1)(OCC1=CC=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1

> <INCHI_KEY>
InChIKey=LEZWWPYKPKIXLL-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.590663987324604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
380.024996233

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15Cl3N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.352323684

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
381.684

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901775012

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
98.2628

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07705

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE

$$$$