DSY
  Mrv0541 02241213352D          

 17 18  0  0  0  0            999 V2000
   -0.5608   -1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    1.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -1.2849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -1.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -0.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -1.9993    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
  2  3  1  0  0  0  0
  2 14  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  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07684

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=C2C=CC(=CC2=CC=C1)S(O)(=O)=O

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

> <INCHI_KEY>
VENHBDIMAAXWKI-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>
-0.9929752411499789

> <JCHEM_AVERAGE_POLARIZABILITY>
25.658247321166918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(dimethylamino)naphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.2069373228181637

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0403948049937557

> <JCHEM_PKA_STRONGEST_BASIC>
4.849693112656879

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
67.55930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07684

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID

$$$$