Mrv1572010231512492D          

 28 29  0  0  0  0            999 V2000
   -0.7105   -0.6928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -2.3626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -1.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -1.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    0.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.7283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -1.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -2.3626    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  6  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
  7 11  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
 20 24  2  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
M  END
> <DATABASE_ID>
DB09237

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(COCCN)NC(C)=C([C@@H]1C1=CC=CC=C1Cl)C(=O)OC

> <INCHI_IDENTIFIER>
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/t17-/m0/s1

> <INCHI_KEY>
HTIQEAQVCYTUBX-KRWDZBQOSA-N

> <FORMULA>
C20H25ClN2O5

> <MOLECULAR_WEIGHT>
408.88

> <EXACT_MASS>
408.1451996

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.10738389225915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.6355954516666678

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.12333262212675

> <JCHEM_PKA_STRONGEST_BASIC>
9.445646936621939

> <JCHEM_POLAR_SURFACE_AREA>
99.88

> <JCHEM_REFRACTIVITY>
108.6381

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amlodipine besylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09237

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Levamlodipine

> <SYNONYMS>
Levamlodipine; Levoamlodipine; S-amlodipine

> <PRODUCTS>
Conjupri; Levamlodipine

> <INTERNATIONAL_BRANDS>
Asomex; Conjupri; EsCordi Cor; Eslo; Espin

> <SALTS>
Levamlodipine maleate

$$$$