Mrv0541 06151310432D          

 18 19  0  0  0  0            999 V2000
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.3532    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6183   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    0.4394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3235    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
M  CHG  2  15   1  17  -1
M  END
> <DATABASE_ID>
DBMET01012

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H7N3O4S/c14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17/h1-5,14H,(H,11,12,15)

> <INCHI_KEY>
FDTZUTSGGSRHQF-UHFFFAOYSA-N

> <FORMULA>
C10H7N3O4S

> <MOLECULAR_WEIGHT>
265.245

> <EXACT_MASS>
265.015726417

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11097752909301392

> <JCHEM_AVERAGE_POLARIZABILITY>
24.19074534513704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.210588246333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.735395458268377

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.903758724509361

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240763235836721

> <JCHEM_POLAR_SURFACE_AREA>
105.36

> <JCHEM_REFRACTIVITY>
63.734500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01012

> <NAME>
Desacetyl-nitazoxanide

> <UNII>
15KFG88UOJ

$$$$