Mrv1909 11061922412D          

 16 17  0  0  0  0            999 V2000
    1.0717   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01931

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC(O)=C2C(Cl)=CC(Cl)=CC2=N1

> <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>
BGKFPRIGXAVYNX-UHFFFAOYSA-N

> <FORMULA>
C10H5Cl2NO3

> <MOLECULAR_WEIGHT>
258.058

> <EXACT_MASS>
256.964648445

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
22.69085400247001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.725066467626036

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6920698907602123

> <JCHEM_PKA_STRONGEST_BASIC>
0.3797210076868319

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
58.454

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S)-2-{4-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01931

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01212

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,7-Dichlorokynurenic acid

> <SYNONYMS>
5,7-Dcka; 5,7-Dichloroquinurenic acid; 5,7-Dichorokynurenic acid

$$$$