Mrv1909 04301919492D          

 18 19  0  0  0  0            999 V2000
   -1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 N   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6037   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2540   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 16 15  1  0  0  0  0
 15 18  1  0  0  0  0
 17 15  1  0  0  0  0
 12 15  1  0  0  0  0
M  CHG  3  16  -1  17  -1  18  -1
M  END
> <DATABASE_ID>
DBMET02452

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC2=C(C=C1)C(Cl)=CC(Cl)=C2OS([O-])([O-])[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C10H9Cl2NO4S/c1-5-2-3-6-7(11)4-8(12)10(9(6)13-5)17-18(14,15)16/h2-4,14-16H,1H3/p-3

> <INCHI_KEY>
ZQKVMMJDZRCIOF-UHFFFAOYSA-K

> <FORMULA>
C10H6Cl2NO4S

> <MOLECULAR_WEIGHT>
307.12

> <EXACT_MASS>
305.941105

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
26.569480223345778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(5,7-dichloro-2-methylquinolin-8-yl)oxy]-lambda4-sulfanetris(olate)

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.5215106410000003

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.478431763205045

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.478431763205045

> <JCHEM_PKA_STRONGEST_BASIC>
1.6947418574930027

> <JCHEM_POLAR_SURFACE_AREA>
91.3

> <JCHEM_REFRACTIVITY>
65.03140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5,7-dichloro-2-methylquinolin-8-yl)oxy]-lambda4-sulfanetris(olate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02452

> <NAME>
Chorquinaldol Sulfate Metabolite

$$$$