2733
  Mrv0541 02231214372D          

 11 12  0  0  0  0            999 V2000
    1.6500    0.6625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -0.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00356

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC2=C(OC(=O)N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

> <INCHI_KEY>
InChIKey=TZFWDZFKRBELIQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.93950345990999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
168.993056084

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H4ClNO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-2,3-dihydro-1,3-benzoxazol-2-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.9356712949999997

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
169.565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.390750101816508

> <JCHEM_PKA_STRONGEST_BASIC>
-2.17284617303016

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
41.069

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorzoxazone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00356

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chlorzoxazone

> <SYNONYMS>
2-hydroxy-5-chlorobenzoxazole; 5-chloro-2(3H)-benzoxazolone; 5-chloro-3H-benzooxazol-2-one; 5-chlorobenzoxazolin-2-one; Chlorzoxane; Chlorzoxazon; Chlorzoxazone; Chlorzoxazonum; Clorzoxazona; Clorzoxazone

> <BRANDS>
Lorzone; Myoflexin; Paraflex; Parafon Forte; Parafon Forte DSC; Relaxazone; Remular; Remular-S; Solaxin; Strifon Forte DSC

$$$$