Mrv0541 08261312302D          

 17 18  0  0  0  0            999 V2000
    0.5234    1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911    1.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911    0.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.0839    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -1.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -0.7411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    1.5763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.2414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    0.9089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 15  8  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000550

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClN5S.ClH/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;/h1-2H,3-4H2,(H2,11,12,13);1H

> <INCHI_KEY>
ZWUKMNZJRDGCTQ-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2N5S

> <MOLECULAR_WEIGHT>
290.172

> <EXACT_MASS>
288.995571417

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7574954805287395

> <JCHEM_AVERAGE_POLARIZABILITY>
23.994297685062044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine hydrochloride

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.0246730729999998

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.494660778520407

> <JCHEM_POLAR_SURFACE_AREA>
62.2

> <JCHEM_REFRACTIVITY>
64.76639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000550

> <NAME>
Tizanidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00697

> <DRUG_NAME>
Tizanidine

> <CAS_NUMBER>
64461-82-1

> <UNII>
B53E3NMY5C

$$$$