5NS
  Mrv0541 02241213152D          

 15 16  0  0  0  0            999 V2000
   -1.7288   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -2.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -1.4181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -1.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -1.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    1.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4 14  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7 13  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07176

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2C=CC=C(C2=CC=C1)S(O)(=O)=O

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

> <INCHI_KEY>
DQNAQOYOSRJXFZ-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>
-0.9995860717943567

> <JCHEM_AVERAGE_POLARIZABILITY>
21.264032881379713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-aminonaphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
1.0918306594616727

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9353927040576382

> <JCHEM_PKA_STRONGEST_BASIC>
3.6171063413557425

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
57.831100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07176

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Naphthylamine-5-sulfonic acid

> <SYNONYMS>
1-Amino-5-naphthalenesufonic acid; 1-Amino-5-sulfonaphthalene; 5-Naphthylamine-1-sulfonic acid; Laurent acid

$$$$