HS6
  Mrv0541 02241213442D          

 16 16  0  0  0  0            999 V2000
   -0.2485    1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    0.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -0.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    0.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -1.2377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07921

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7FN2O4S/c9-6-1-3-7(4-2-6)16(14,15)10-5-8(12)11-13/h1-4,10H,5H2

> <INCHI_KEY>
ATANXIMWDMRRIO-UHFFFAOYSA-N

> <FORMULA>
C8H7FN2O4S

> <MOLECULAR_WEIGHT>
246.216

> <EXACT_MASS>
246.011055617

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0018627620538129528

> <JCHEM_AVERAGE_POLARIZABILITY>
20.3024931028382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-fluorobenzenesulfonamido)-N-oxoacetamide

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.08108162333333346

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.864091667642853

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.729032782582568

> <JCHEM_POLAR_SURFACE_AREA>
92.66999999999999

> <JCHEM_REFRACTIVITY>
51.07870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07921

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide

$$$$