1023
  Mrv0541 02231215112D          

 25 26  0  0  1  0            999 V2000
    6.7495    1.2240    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.3183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    0.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 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>
InChIKey=RZTAMFZIAATZDJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.0448456046199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
383.069113515

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19Cl2NO4

> <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_MASS>
384.254

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.38827273418849

> <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

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Felodipine

> <SYNONYMS>
Felodipina; Felodipine; Felodipinum

> <BRANDS>
Felodur ER; Felogard; Penedil; Plendil; Plendil Depottab; Plendil ER; Plendil Retard; Renedil; Splendil

$$$$