Mrv1718004231811532D          

 27 28  0  0  0  0            999 V2000
   -5.4030    0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1175   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1175   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    0.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    0.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030    1.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.4713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175    0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  1 21  1  0  0  0  0
 11 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001527

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.OC1=C2N=CC=CC2=CC=C1.OC1=C2N=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)

> <INCHI_KEY>
YYVFXSYQSOZCOQ-UHFFFAOYSA-N

> <FORMULA>
C18H16N2O6S

> <MOLECULAR_WEIGHT>
388.39

> <EXACT_MASS>
388.072907417

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
14.866866508975832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(quinolin-8-ol); sulfuric acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.8273351496666665

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.357697226795183

> <JCHEM_PKA_STRONGEST_BASIC>
4.827847757000724

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
41.9602

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(8 hydroxyquinoline); sulfuric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001527

> <NAME>
Oxyquinoline sulfate

> <DRUG_DRUGBANK_ID>
DB11145

> <DRUG_NAME>
Oxyquinoline

> <CAS_NUMBER>
134-31-6

> <UNII>
61VUG75Y3P

$$$$