Marvin  08211308362D          

 22 23  0  0  0  0            999 V2000
   18.6035  -55.7680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7552  -55.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4517  -53.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6035  -53.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4517  -55.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2998  -55.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2998  -53.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1482  -55.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7552  -53.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1482  -53.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9964  -55.7680    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.6035  -51.7781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8447  -51.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4518  -51.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1482  -51.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9964  -51.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8447  -49.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6929  -51.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3000  -51.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4518  -49.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6929  -49.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5410  -51.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
 12  4  1  0  0  0  0
  5  1  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  2  0  0  0  0
  8  6  1  0  0  0  0
 11  8  1  0  0  0  0
  9  4  2  0  0  0  0
  2  9  1  0  0  0  0
 10  8  2  0  0  0  0
  7 10  1  0  0  0  0
 14 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 14  1  0  0  0  0
 19 15  1  0  0  0  0
 16 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <ID>
CHEBI:3638

> <NAME>
chloroquine

> <DEFINITION>
An aminoquinoline that is quinoline which is substituted at position 4 by a [5-(diethylamino)pentan-2-yl]amino group at at position 7 by chlorine. It is used for the treatment of malaria, hepatic amoebiasis, lupus erythematosus, light-sensitive skin eruptions, and rheumatoid arthritis.

> <STAR>
3

> <SYNONYM>
N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine; Chloroquine; Chlorochin

> <IUPAC_NAME>
N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine

> <INN>
cloroquina; chloroquinum; chloroquine; chloroquine

> <BRAND_NAME>
Sanoquin; Reumachlor; Resoquine; Nivaquine B; Capquin; Bemaphate; Artrichin; Aralen

> <FORMULA>
C18H26ClN3

> <MASS>
319.87200

> <MONOISOTOPIC_MASS>
319.18153

> <CHARGE>
0

> <SMILES>
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12

> <INCHI>
InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)

> <INCHIKEY>
WHTVZRBIWZFKQO-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
482809

> <CAS_REGISTRY_NUMBER>
54-05-7

> <GMELIN_REGISTRY_NUMBER>
781126

> <REAXYS_REGISTRY_NUMBER>
482809

> <CHEMIDPLUS>
54-05-7

> <DRUGBANK_ACCESSION>
DB00608

> <KEGG_COMPOUND_ACCESSION>
C07625

> <KEGG_DRUG_ACCESSION>
D02366

> <LINCS_ACCESSION>
LSM-1901

> <NIST_CHEMISTRY_WEBBOOK>
54-05-7

> <PDBECHEM_ACCESSION>
CLQ

> <WIKIPEDIA_ACCESSION>
Chloroquine

> <PUBMED_CITATION>
11198399; 17594118; 18052874; 19426658; 23288916; 23580861; 23635029; 23644906; 23706562; 23852712; 23891850; 25285162

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