Mrv0541 02241217142D          

 12 13  0  0  0  0            999 V2000
    0.3232    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -0.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    0.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    0.7277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    1.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12418

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NS(=O)(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

> <INCHI_KEY>
CVHZOJJKTDOEJC-UHFFFAOYSA-N

> <FORMULA>
C7H5NO3S

> <MOLECULAR_WEIGHT>
183.185

> <EXACT_MASS>
182.999013721

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999912013992455

> <JCHEM_AVERAGE_POLARIZABILITY>
16.015009457734525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.44881351366666666

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9444174327920112

> <JCHEM_POLAR_SURFACE_AREA>
63.24

> <JCHEM_REFRACTIVITY>
42.39430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12418

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Saccharin

> <SYNONYMS>
Saccharin

> <SALTS>
Saccharin calcium; Saccharin potassium; Saccharin sodium

$$$$