DK1
  Mrv0541 02231215502D          

 16 17  0  0  0  0            999 V2000
   -2.4264    0.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    0.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    0.8860    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.5890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01931

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=NC2=CC(Cl)=CC(Cl)=C2C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)

> <INCHI_KEY>
InChIKey=BGKFPRIGXAVYNX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.6914188719283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
256.964648445

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H5Cl2NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dichloro-4-hydroxyquinoline-2-carboxylic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.0788577359999993

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
258.058

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.425089836318154

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.818082217747947

> <JCHEM_PKA_STRONGEST_BASIC>
0.5864724242802628

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
58.45400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dichloro-4-hydroxyquinoline-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01931

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dcka, 5,7-Dichlorokynurenic Acid

$$$$