Mrv0541 02231218022D          

 16 17  0  0  1  0            999 V2000
    4.5080   -0.8410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    1.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    1.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04948

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12Cl2N2O/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)

> <INCHI_KEY>
KSMAGQUYOIHWFS-UHFFFAOYSA-N

> <FORMULA>
C11H12Cl2N2O

> <MOLECULAR_WEIGHT>
259.132

> <EXACT_MASS>
258.03266843

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9946265974854391

> <JCHEM_AVERAGE_POLARIZABILITY>
25.111456986145747

> <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

> <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>
9.267410694402155

> <JCHEM_POLAR_SURFACE_AREA>
33.62

> <JCHEM_REFRACTIVITY>
64.41300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04948

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lofexidine

> <SYNONYMS>
2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline; Lofexidina; Lofexidine; Lofexidinum

> <PRODUCTS>
Lucemyra

> <INTERNATIONAL_BRANDS>
Britlofex

> <SALTS>
Lofexidine hydrochloride

$$$$