697
  Mrv0541 02231214562D          

 16 18  0  0  0  0            999 V2000
    2.2413   -0.3751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -1.2002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    1.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -0.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -1.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00697

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClN5S/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)

> <INCHI_KEY>
XFYDIVBRZNQMJC-UHFFFAOYSA-N

> <FORMULA>
C9H8ClN5S

> <MOLECULAR_WEIGHT>
253.711

> <EXACT_MASS>
253.018893678

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7574954805287395

> <JCHEM_AVERAGE_POLARIZABILITY>
23.96797413243427

> <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

> <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>
64.7664

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00697

> <SECONDARY_ACCESSION_NUMBERS>
APRD00128

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tizanidine

> <SYNONYMS>
5-Chloro-4-(2-imidazolin-2-ylamino)-2,1,3-benzothiadiazole; Tizanidin; Tizanidina; Tizanidine; Tizanidinum

> <PRODUCTS>
Apo-tizanidine; Comfort Pac with Tizanidine; Mint-tizanidine; Mylan-tizanidine; Pal-tizanidine; Tizandine; Tizanidine; Tizanidine HCL; Tizanidine HCl; Tizanidine Hydrochloride; Tizanidine hydrochloride; Tizanidne hydrochloride; Zanaflex

> <INTERNATIONAL_BRANDS>
Cimbrar; Musant; Myores; Navizan; Relaxkov; Sirdalid; Sirdalud; Sirdalud MR; Sizolan; Spaslax; Telzanine; Ternelin; Tizadin; Tizaflex; Tizalud; Tizan; Zanpeak; Zitanid

> <SALTS>
Tizanidine hydrochloride

$$$$