Mrv1652312041604302D          

 33 33  0  0  0  0            999 V2000
   -0.3389    1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    1.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    1.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -0.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112    0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402    0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257    1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757    2.2330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -1.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257   -2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -1.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    0.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    0.4014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    1.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    0.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    0.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001964

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN2O5.CH4O3S/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;1-5(2,3)4/h5-8,17,23H,4,9-11,22H2,1-3H3;1H3,(H,2,3,4)

> <INCHI_KEY>
MUVFCHUBATVFPP-UHFFFAOYSA-N

> <FORMULA>
C21H29ClN2O8S

> <MOLECULAR_WEIGHT>
504.98

> <EXACT_MASS>
504.1333148

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.19953911495615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
0

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-amlodipine; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001964

> <NAME>
Amlodipine mesylate

> <DRUG_DRUGBANK_ID>
DB00381

> <DRUG_NAME>
Amlodipine

> <CAS_NUMBER>
246852-12-0

> <UNII>
291Y33EZHA

$$$$