Structure #1
  Mrv1718004241813552D          

 15 16  0  0  0  0            999 V2000
    2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    4.2112    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2135    4.3799    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5151    4.9454    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  CHG  3  13  -1  14  -1  15  -1
M  END
> <DATABASE_ID>
DBMET02060

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-]S([O-])([O-])OC1=CC=CC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4S/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11-13H/p-3

> <INCHI_KEY>
BUQLTSVWKLEMST-UHFFFAOYSA-K

> <FORMULA>
C9H6NO4S

> <MOLECULAR_WEIGHT>
224.21

> <EXACT_MASS>
224.003399591

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.913630400569676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(quinolin-8-yloxy)-lambda4-sulfanetris(olate)

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.1820511193333334

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.53278848028919

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.53278848028919

> <JCHEM_PKA_STRONGEST_BASIC>
2.3777932684273932

> <JCHEM_POLAR_SURFACE_AREA>
91.3

> <JCHEM_REFRACTIVITY>
50.83030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(quinolin-8-yloxy)-lambda4-sulfanetris(olate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02060

> <NAME>
Sulfate Conjugate (Oxyquinoline)

$$$$