N2M
  Mrv0541 02241213572D          

 15 16  0  0  0  0            999 V2000
   -0.6229   -2.7390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -3.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -3.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -2.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -2.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -2.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -2.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  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  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08238

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=CC2=CC(=CC=C12)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)

> <INCHI_KEY>
InChIKey=UWPJYQYRSWYIGZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.723674329689462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
223.030313849

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-aminonaphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
1.091967571267071

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
223.248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.188718055366758

> <JCHEM_PKA_STRONGEST_BASIC>
3.5837172333130196

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
57.83110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-aminonaphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08238

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-AMINO-NAPHTALENE-2-MONOSULFONATE

$$$$