ANS
  Mrv0541 02241213232D          

 17 18  0  0  0  0            999 V2000
   -0.8462   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    1.3148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -1.9852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -2.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -1.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -1.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07376

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)

> <INCHI_KEY>
BBEQQKBWUHCIOU-UHFFFAOYSA-N

> <FORMULA>
C12H13NO3S

> <MOLECULAR_WEIGHT>
251.302

> <EXACT_MASS>
251.061613977

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9923266254402758

> <JCHEM_AVERAGE_POLARIZABILITY>
25.423381442880334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(dimethylamino)naphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.2067918043271193

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8504339091249988

> <JCHEM_PKA_STRONGEST_BASIC>
4.88833186412446

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
67.55930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07376

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID)

$$$$