2AN
  Mrv0541 02231217422D          

 21 23  0  0  0  0            999 V2000
    0.1220    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -0.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -0.5374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  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 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04474

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)C1=C2C(NC3=CC=CC=C3)=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)

> <INCHI_KEY>
InChIKey=FWEOQOXTVHGIFQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.335203662221733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
299.061613977

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(phenylamino)naphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
2.1060172343589314

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
299.344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.905787667525306

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0288841730433544

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08307410962368678

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
81.6169

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(phenylamino)naphthalene-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04474

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Anilino-8-Naphthalene Sulfonate

$$$$