Marvin  11041016112D          

 25 26  0  0  0  0            999 V2000
   14.9552   -4.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9540   -5.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6688   -5.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3853   -5.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3824   -4.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6670   -4.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6705   -7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543   -7.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538   -8.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6687   -8.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3856   -8.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3826   -7.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0962   -7.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8116   -7.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0940   -6.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5250   -7.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1014   -8.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2390   -8.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2404   -7.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2414   -6.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5254   -7.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8114   -7.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0964   -7.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0953   -4.1143    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.0965   -5.7694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 13 15  2  0  0  0  0
  7  8  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
  4  5  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  2  0  0  0  0
  2  3  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 24  1  0  0  0  0
  4 25  1  0  0  0  0
M  END
> <ID>
CHEBI:585948

> <NAME>
felodipine

> <DEFINITION>
The mixed (methyl, ethyl) diester of 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium-channel blocker, it lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. It is used in the management of hypertension and angina pectoris.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:49383; CHEBI:4996

> <SYNONYM>
FELODIPINE; 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid ethyl methyl ester; 3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate; (+-)-ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate

> <IUPAC_NAME>
ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <INN>
felodipinum; felodipine; felodipina

> <FORMULA>
C18H19Cl2NO4; C18H19Cl2NO4

> <MASS>
384.25400

> <MONOISOTOPIC_MASS>
383.06911

> <CHARGE>
0

> <SMILES>
CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC

> <INCHI>
InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3

> <INCHIKEY>
RZTAMFZIAATZDJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
72509-76-3

> <REAXYS_REGISTRY_NUMBER>
4331472

> <CHEMIDPLUS>
72509-76-3

> <DRUGBANK_ACCESSION>
DB01023

> <KEGG_DRUG_ACCESSION>
D00319

> <LINCS_ACCESSION>
LSM-1447

> <NIST_CHEMISTRY_WEBBOOK>
72509-76-3

> <PDBECHEM_ACCESSION>
225

> <WIKIPEDIA_ACCESSION>
Felodipine

> <PUBMED_CITATION>
18457386

$$$$