8420
  -OEChem-02092019283D

 22 23  0     0  0  0  0  0  0999 V2000
   -2.9292   -0.2449    0.0847 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -0.3636   -1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -1.5727    0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224    0.8935    0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.5493    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    0.8066   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    0.1580    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -0.8568    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    1.8152   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    1.4915    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -1.5577    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    1.1143   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -1.2338   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    0.0997   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836   -1.8997    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    2.8642   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602    2.2984    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -2.6068    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    2.1497   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -2.0233   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    0.3511   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -1.0659   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08254

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)

> <INCHI_KEY>
KVBGVZZKJNLNJU-UHFFFAOYSA-N

> <FORMULA>
C10H8O3S

> <MOLECULAR_WEIGHT>
208.234

> <EXACT_MASS>
208.019414812

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999984349007

> <JCHEM_AVERAGE_POLARIZABILITY>
20.285995331894057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
2.143629289333333

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8054580956544342

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
53.13070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$