Mrv1909 02092016572D          

 24 26  0  0  0  0            999 V2000
    1.4534   -0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    0.3933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7388   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -0.4314    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    1.6343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    2.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -2.9056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487    2.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    2.0462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 12  1  0  0  0  0
 17 18  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07705

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(CO[C@H](CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)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>
LEZWWPYKPKIXLL-GOSISDBHSA-N

> <FORMULA>
C18H15Cl3N2O

> <MOLECULAR_WEIGHT>
381.684

> <EXACT_MASS>
380.024996233

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.23071069947030176

> <JCHEM_AVERAGE_POLARIZABILITY>
37.537095014583684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.476978043682043

> <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>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07705

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-econazole

> <SYNONYMS>
(+)-Econazole

$$$$