Mrv1909 02092016472D          

 15 16  0  0  0  0            999 V2000
    0.0000   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.5948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8803    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 11  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  2  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  1 10  1  0  0  0  0
  7 10  1  0  0  0  0
  3 10  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08238

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2C=CC(=CC2=CC=C1)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>
UWPJYQYRSWYIGZ-UHFFFAOYSA-N

> <FORMULA>
C10H9NO3S

> <MOLECULAR_WEIGHT>
223.248

> <EXACT_MASS>
223.030313849

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996166908169986

> <JCHEM_AVERAGE_POLARIZABILITY>
21.72367432968946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
1.091967571267071

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <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>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08238

> <DRUG_GROUPS>
experimental

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

> <SYNONYMS>
1-naphthylamine-6-sulfonic acid; 1,6-Cleve's acid; 5-aminonaphthalene-2-sulphonic acid; 5-naphthylamine-2-sulfonic acid; Cleve's β-acid; α-naphthylamine-6-sulfonic acid

$$$$