F16
  Mrv0541 02241213362D          

 15 16  0  0  0  0            999 V2000
   -0.2766   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -0.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -0.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -0.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    0.3605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    1.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    1.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -0.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07730

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(=CC=C1)C1=CC(=O)NS1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)

> <INCHI_KEY>
FJABEDRGNJSWCC-UHFFFAOYSA-N

> <FORMULA>
C9H7NO4S

> <MOLECULAR_WEIGHT>
225.221

> <EXACT_MASS>
225.009578407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0038975128728551

> <JCHEM_AVERAGE_POLARIZABILITY>
20.238294975323683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-hydroxyphenyl)-2,3-dihydro-1lambda6,2-thiazole-1,1,3-trione

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.20052415066666654

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.256848941961954

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.206855618538442

> <JCHEM_PKA_STRONGEST_BASIC>
-5.985931954454248

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
54.032300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07730

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE

$$$$