4815
  Mrv0541 02231217562D          

 13 14  0  0  0  0            999 V2000
    1.6498   -0.6970    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.7777    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 10  1  0  0  0  0
  2  8  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>
DB04815

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

> <INCHI_KEY>
QCDFBFJGMNKBDO-UHFFFAOYSA-N

> <FORMULA>
C9H5ClINO

> <MOLECULAR_WEIGHT>
305.5

> <EXACT_MASS>
304.910434914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.31561545882044817

> <JCHEM_AVERAGE_POLARIZABILITY>
22.62679443295974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-7-iodoquinolin-8-ol

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.360324304333333

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.337799516151212

> <JCHEM_PKA_STRONGEST_BASIC>
3.2821550903484003

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
60.127500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04815

> <DRUG_GROUPS>
approved; vet_approved; withdrawn

> <GENERIC_NAME>
Clioquinol

> <SYNONYMS>
5-Chlor-7-jod-8-hydroxy-chinolin; 5-Chloro-7-iodo-8-hydroxyquinoline; 5-Chloro-7-iodo-8-quinolinol; 5-chloro-7-iodoquinolin-8-ol; 5-Chloro-8-hydroxy-7-iodoquinoline; 7-Iodo-5-chloro-8-hydroxyquinoline; 7-Iodo-5-chloroxine; Chloroiodoquin; Clioquinol; Clioquinolum; Iodochlorhydroxyquin; Iodochlorhydroxyquinoline; Iodochlorohydroxyquin; Iodochloroxyquinoline

> <PRODUCTS>
Ala Quin; Aristoform R Crm 0.1%; Dermasorb AF Complete Kit; Dermoscribe Diaper; Dermoscribe Ichybum; Locacorten Vioform; Locacorten Vioform Eardrops; Neo Vagex; PMS-flumethasone-clioquinol; Phen-oris - Ont Top; Phenoris Ont; T.R.U.E. Test Thin-Layer Rapid Use Patch Test; Vioform + Hydrocortisone; Vioform 3%; Vioform Hydrocortisone; Vioform Hydrocortisone Mild

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