Mrv1652306031605592D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
 10  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042578

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CC(O)=C(C=C1S(N)(=O)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O5S2/c7-3-1-4(10)6(16(9,13)14)2-5(3)15(8,11)12/h1-2,10H,7H2,(H2,8,11,12)(H2,9,13,14)

> <INCHI_KEY>
HRSZYCQOVNAYSU-UHFFFAOYSA-N

> <FORMULA>
C6H9N3O5S2

> <MOLECULAR_WEIGHT>
267.27

> <EXACT_MASS>
266.99836275

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.65530577315736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-6-hydroxybenzene-1,3-disulfonamide

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-1.947183920333333

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.718729797864206

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.229009623684286

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6183087889161243

> <JCHEM_POLAR_SURFACE_AREA>
166.57

> <JCHEM_REFRACTIVITY>
57.05510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-6-hydroxybenzene-1,3-disulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-amino-6-hydroxybenzol-1,3-disulfonamid

> <CAS>
85119-88-6

$$$$