Mrv1909 02282022492D          

 21 23  0  0  0  0            999 V2000
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.4126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  1  2  0  0  0  0
  4  5  1  0  0  0  0
  6  3  1  0  0  0  0
  6 11  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 16 12  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04474

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)C1=CC=CC2=CC=CC(NC3=CC=CC=C3)=C12

> <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>
FWEOQOXTVHGIFQ-UHFFFAOYSA-N

> <FORMULA>
C16H13NO3S

> <MOLECULAR_WEIGHT>
299.344

> <EXACT_MASS>
299.061613977

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999196999593

> <JCHEM_AVERAGE_POLARIZABILITY>
30.352226443598042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.905787667525306

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0288841730433544

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08307410962368668

> <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>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04474

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00103

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-anilinonaphthalene-1-sulfonic acid

> <SYNONYMS>
1-(phenylamino)-8-naphthalenesulfonic acid; 1-Anilino-8-naphthalenesulfonate; 1-anilino-8-naphthalenesulfonic acid; 8-Anilino-1-naphthalene sulfonic acid; 8-anilinonaphthalene-1-sulphonic acid

$$$$