Marvin  08231217002D          

 28 29  0  0  0  0            999 V2000
   11.1483  -12.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8594  -12.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4372  -12.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1483  -10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8594  -13.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5705  -12.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4372  -13.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261  -12.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8594  -10.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4372  -10.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1483  -13.8650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5705  -13.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2816  -12.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5705  -11.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261  -13.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0149  -12.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261  -11.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8594   -9.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5705  -10.7696    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4372   -9.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2816  -13.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927  -12.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039  -12.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1483   -9.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927  -13.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7038  -12.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7038  -13.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4149  -13.8650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 11  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
> <ID>
CHEBI:2668

> <NAME>
amlodipine

> <DEFINITION>
A fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina.

> <STAR>
3

> <SYNONYM>
Amlodipine Free Base; 3-Ethyl-5-methyl (+-)-2-(2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate

> <IUPAC_NAME>
3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

> <INN>
amlodipinum; amlodipino; amlodipine; amlodipine

> <FORMULA>
C20H25ClN2O5

> <MASS>
408.87600

> <MONOISOTOPIC_MASS>
408.14520

> <CHARGE>
0

> <SMILES>
CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC

> <INCHI>
InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3

> <INCHIKEY>
HTIQEAQVCYTUBX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
88150-42-9

> <REAXYS_REGISTRY_NUMBER>
3570229

> <CHEMIDPLUS>
88150-42-9

> <DRUGBANK_ACCESSION>
DB00381

> <KEGG_COMPOUND_ACCESSION>
C06825

> <KEGG_DRUG_ACCESSION>
D07450

> <LINCS_ACCESSION>
LSM-1388

> <WIKIPEDIA_ACCESSION>
Amlodipine

> <PUBMED_CITATION>
1532771; 16422032; 1834846; 19450066; 21591999; 7522286; 8310972; 8310973; 9156957

$$$$