507
  Mrv0541 02231214442D          

 21 22  0  0  0  0            999 V2000
    4.5550    0.9959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    3.2016    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5045    2.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    0.9959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    2.4480    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
DB00507

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)OC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)

> <INCHI_KEY>
YQNQNVDNTFHQSW-UHFFFAOYSA-N

> <FORMULA>
C12H9N3O5S

> <MOLECULAR_WEIGHT>
307.282

> <EXACT_MASS>
307.026291103

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0002407589198782273

> <JCHEM_AVERAGE_POLARIZABILITY>
27.60964573783298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.121414542333333

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.61831303130914

> <JCHEM_PKA_STRONGEST_BASIC>
-4.245903823788707

> <JCHEM_POLAR_SURFACE_AREA>
111.43

> <JCHEM_REFRACTIVITY>
72.88600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00507

> <SECONDARY_ACCESSION_NUMBERS>
APRD00558

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Nitazoxanide

> <SYNONYMS>
Nitaxozanid; Nitaxozanide; Nitazoxanida; Nitazoxanide; Nitazoxanidum

> <PRODUCTS>
Alinia; N/a; Nitazoxanide

> <INTERNATIONAL_BRANDS>
Alpex Nizox; ANNITA; Azoxanid; Celectan; Colufase; Coluquim; Daxon; Dianide; Diar; Famidox; Kaside; Kazide; Larvisol; Lumbris; Mixel; Niazid; Nitax; Nitaxide; Nitazet; Nitazofin; Nodik; Omniparax

$$$$