Mrv0541 08221314232D          

 17 17  0  0  0  0            999 V2000
   -1.0717   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.7349    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.7349    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -1.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -1.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000829

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12Cl2N2O.ClH/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13;/h2-4,7H,5-6H2,1H3,(H,14,15);1H

> <INCHI_KEY>
DWWHMKBNNNZGHF-UHFFFAOYSA-N

> <FORMULA>
C11H13Cl3N2O

> <MOLECULAR_WEIGHT>
295.593

> <EXACT_MASS>
294.009346169

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9946265974854391

> <JCHEM_AVERAGE_POLARIZABILITY>
25.11225608336615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole hydrochloride

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.663057541333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.267410694402153

> <JCHEM_POLAR_SURFACE_AREA>
33.620000000000005

> <JCHEM_REFRACTIVITY>
64.41300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000829

> <NAME>
Lofexidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB04948

> <DRUG_NAME>
Lofexidine

> <CAS_NUMBER>
21498-08-8

> <UNII>
V47G1SDI1B

$$$$