1243
  Mrv0541 02231215212D          

 13 14  0  0  0  0            999 V2000
    3.0786    1.7777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.6970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -1.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -0.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01243

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

> <INCHI_KEY>
WDFKMLRRRCGAKS-UHFFFAOYSA-N

> <FORMULA>
C9H5Cl2NO

> <MOLECULAR_WEIGHT>
214.048

> <EXACT_MASS>
212.974819201

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5295297497585052

> <JCHEM_AVERAGE_POLARIZABILITY>
19.322074782592903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dichloroquinolin-8-ol

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.035424502333333

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.954170972705197

> <JCHEM_PKA_STRONGEST_BASIC>
3.3963142832284556

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
51.56980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01243

> <SECONDARY_ACCESSION_NUMBERS>
APRD00866

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chloroxine

> <SYNONYMS>
5,7-dichlor-8-hydroxychinolin; 5,7-dichloro-8-hydroxyquinoline; 5,7-dichloro-8-oxyquinoline; 5,7-dichloro-8-quinolinol; 5,7-dichlorooxine; 5,7-dichloroxine; Chloroxine; Chlorquinol; CHQ

> <PRODUCTS>
Capitrol

> <INTERNATIONAL_BRANDS>
Endiaron

$$$$