Mrv1652306031608592D          

 15 15  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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   -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    0.8250    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
    0.7145   -2.0625    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
   -1.4289    1.6500    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
    0.7145   -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
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045249

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C(C=C(C=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO6S2/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)

> <INCHI_KEY>
IMUUNYPYNWXUBO-UHFFFAOYSA-N

> <FORMULA>
C6H7NO6S2

> <MOLECULAR_WEIGHT>
253.24

> <EXACT_MASS>
252.971479297

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
20.986919128919624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobenzene-1,3-disulfonic acid

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-4.872752259006005

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.3058345014086212

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.144370569290923

> <JCHEM_PKA_STRONGEST_BASIC>
-1.374632540714316

> <JCHEM_POLAR_SURFACE_AREA>
134.76

> <JCHEM_REFRACTIVITY>
52.003400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminobenzene-1,3-disulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-aminobenzene-1,3-disulphonic acid

> <CAS>
137-51-9

$$$$