Mrv1718010111817422D          

 25 26  0  0  0  0            999 V2000
   -0.3554    1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -2.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    0.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    0.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -1.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    2.3964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.7413    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
> <DATABASE_ID>
DB01023

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
RZTAMFZIAATZDJ-UHFFFAOYSA-N

> <FORMULA>
C18H19Cl2NO4

> <MOLECULAR_WEIGHT>
384.254

> <EXACT_MASS>
383.069113515

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.95662451162424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.4404073996666664

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.463582374380337

> <JCHEM_PKA_STRONGEST_BASIC>
-6.64240711024957

> <JCHEM_POLAR_SURFACE_AREA>
64.63

> <JCHEM_REFRACTIVITY>
99.19820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
felodipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01023

> <SECONDARY_ACCESSION_NUMBERS>
APRD00374

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Felodipine

> <SYNONYMS>
(±)-ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate; 3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate; 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid ethyl methyl ester; Felodipina; Felodipine; Felodipino; Felodipinum

> <PRODUCTS>
Altace Plus Felodipine 2.5mg + 2.5mg; Altace Plus Felodipine 5mg + 5mg; Apo-felodipine; Felodipine; Felodipineextended-release Tablets; Felopdipine; Lexxel; Plendil; Renedil; Renedil Srt 10mg; Renedil Srt 2.5mg; Renedil Srt 5mg; Sandoz Felodipine

> <INTERNATIONAL_BRANDS>
Felodur ER; Felogard; Penedil; Plendil Depottab; Plendil ER; Plendil Retard; Splendil

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