87031
  -OEChem-10051721153D

 24 25  0     0  0  0  0  0  0999 V2000
   -2.5999   -0.4120   -0.0957 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    0.5824    0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927    0.4753   -0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -1.7263   -0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -0.5809    1.5738 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -0.2157   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    0.4445   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    0.5481   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    1.8381   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -1.6176   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    1.9501    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -0.1122    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    2.5893   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -2.2571   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -1.5059    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    2.3677   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -2.3098    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    2.5669    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096    3.6742    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -3.3422   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -2.0200    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -0.0171    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   -1.5197    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229   -0.0442    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08132

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NFVBVKHGDDDCEA-UHFFFAOYSA-N/SDF?record_type=3d

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

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

> <INCHI_KEY>
NFVBVKHGDDDCEA-UHFFFAOYSA-N

> <FORMULA>
C10H9NO3S

> <MOLECULAR_WEIGHT>
223.248

> <EXACT_MASS>
223.030313849

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0056319124517305716

> <JCHEM_AVERAGE_POLARIZABILITY>
21.220272810135164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxynaphthalene-1-sulfonamide

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.2651880206666664

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.12040310573952

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.332896491299644

> <JCHEM_PKA_STRONGEST_BASIC>
-5.599963942308111

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
56.64700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$