Mrv0541 06151311252D          

 30 32  0  0  1  0            999 V2000
    2.0367    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.5465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -1.9986    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6183   -2.7523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4622   -1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    2.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067    3.2384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8212    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.6509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6078    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
> <DATABASE_ID>
DBMET01013

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1C(OC2=CC=CC=C2C(=O)NC2=NC=C(S2)[N+]([O-])=O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3O10S/c20-9-10(21)12(14(24)25)29-15(11(9)22)28-7-4-2-1-3-6(7)13(23)18-16-17-5-8(30-16)19(26)27/h1-5,9-12,15,20-22H,(H,24,25)(H,17,18,23)/t9-,10-,11+,12-,15?/m0/s1

> <INCHI_KEY>
UJTOVSZPBVTOMC-VDQYPUQXSA-N

> <FORMULA>
C16H15N3O10S

> <MOLECULAR_WEIGHT>
441.369

> <EXACT_MASS>
441.047814405

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000957775894272

> <JCHEM_AVERAGE_POLARIZABILITY>
39.686935842394874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.26279469100000025

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.78333999705864

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8790452615694235

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827048313982

> <JCHEM_POLAR_SURFACE_AREA>
201.57999999999998

> <JCHEM_REFRACTIVITY>
95.74629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01013

> <NAME>
Tizoxanide glucuronide

> <UNII>
XA8XRC57UL

$$$$