Marvin  01261109312D          

 25 27  0  0  0  0            999 V2000
    9.9476   -4.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2332   -3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187   -4.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2332   -5.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9476   -4.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3767   -4.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3767   -4.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6622   -3.6256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6622   -5.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6622   -6.1007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3767   -6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0911   -6.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3767   -7.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0911   -7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8056   -6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5201   -6.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9490   -6.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6635   -6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2345   -7.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9490   -7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8056   -7.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5201   -7.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187   -4.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042   -3.6256    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2345   -6.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 23  1  0  0  0  0
 23  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  9  1  0  0  0  0
  9  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 21  1  0  0  0  0
 21 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 25 17  1  0  0  0  0
 17 18  1  0  0  0  0
 25 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <ID>
CHEBI:2674

> <NAME>
amodiaquine

> <DEFINITION>
A quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position.

> <STAR>
3

> <SYNONYM>
Amodiaquine

> <IUPAC_NAME>
4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol

> <INN>
amodiaquinum; amodiaquine; amodiaquina

> <FORMULA>
C20H22ClN3O

> <MASS>
355.86100

> <MONOISOTOPIC_MASS>
355.14514

> <CHARGE>
0

> <SMILES>
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O

> <INCHI>
InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)

> <INCHIKEY>
OVCDSSHSILBFBN-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
300962

> <CAS_REGISTRY_NUMBER>
86-42-0

> <REAXYS_REGISTRY_NUMBER>
300962

> <CHEMIDPLUS>
86-42-0

> <DRUGBANK_ACCESSION>
DB00613

> <KEGG_COMPOUND_ACCESSION>
C07626

> <KEGG_DRUG_ACCESSION>
D02922

> <LINCS_ACCESSION>
LSM-4042

> <PDBECHEM_ACCESSION>
CQA

> <WIKIPEDIA_ACCESSION>
Amodiaquine

> <PUBMED_CITATION>
11044276; 11971651; 17046445; 17222819; 18419816; 18855526; 19024339; 19245687; 26206402; 26597254; 26647924; 26735991; 26851641; 26900802; 26930583; 27031231; 8885219

$$$$