Mrv1652310071921042D          

 17 18  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB093601

> <DATABASE_NAME>
foodb

> <SMILES>
ON1C(=O)C(OS(O)(=O)=O)OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO7S/c10-7-8(16-17(12,13)14)15-6-4-2-1-3-5(6)9(7)11/h1-4,8,11H,(H,12,13,14)

> <INCHI_KEY>
GNPNIYVSUDXFAF-UHFFFAOYSA-N

> <FORMULA>
C8H7NO7S

> <MOLECULAR_WEIGHT>
261.2

> <EXACT_MASS>
260.994322743

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.487916214307763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
0.15806829699999997

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.896200753179541

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3010870360212046

> <JCHEM_PKA_STRONGEST_BASIC>
-5.095571134476963

> <JCHEM_POLAR_SURFACE_AREA>
113.37

> <JCHEM_REFRACTIVITY>
51.9991

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-hydroxy-3-oxo-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093601

> <GENERIC_NAME>
2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate

$$$$