Mrv0541 08221313362D          

 16 16  0  0  0  0            999 V2000
    0.4449   -2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.6639    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.8111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    1.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -1.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -1.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.0139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  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  5  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  2  0  0  0  0
 14  2  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000819

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H

> <INCHI_KEY>
OTQYGBJVDRBCHC-UHFFFAOYSA-N

> <FORMULA>
C9H11Cl3N4

> <MOLECULAR_WEIGHT>
281.569

> <EXACT_MASS>
280.004929493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9681980507131182

> <JCHEM_AVERAGE_POLARIZABILITY>
23.24864643766106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine hydrochloride

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.6561627496666667

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.478662277748036

> <JCHEM_POLAR_SURFACE_AREA>
62.44

> <JCHEM_REFRACTIVITY>
63.789199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000819

> <NAME>
Apraclonidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00964

> <DRUG_NAME>
Apraclonidine

> <CAS_NUMBER>
73218-79-8

> <UNII>
D2VW67N38H

$$$$