Mrv0541 08221314122D          

 15 15  0  0  0  0            999 V2000
    1.4289    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.7828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6922    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.1771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -1.1771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000538

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.ClC1=CC=CC(Cl)=C1NC1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N3.ClH/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9;/h1-3H,4-5H2,(H2,12,13,14);1H

> <INCHI_KEY>
ZNIFSRGNXRYGHF-UHFFFAOYSA-N

> <FORMULA>
C9H10Cl3N3

> <MOLECULAR_WEIGHT>
266.555

> <EXACT_MASS>
264.994030456

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9358510186659054

> <JCHEM_AVERAGE_POLARIZABILITY>
21.699945388699224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine hydrochloride

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.4850887036666673

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.16401707516153

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
59.08879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000538

> <NAME>
Clonidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00575

> <DRUG_NAME>
Clonidine

> <CAS_NUMBER>
4205-91-8

> <UNII>
W76I6XXF06

$$$$