Mrv1652312041604252D          

 36 36  0  0  0  0            999 V2000
    0.3108   -1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -2.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689   -1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    0.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315    0.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834    0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -2.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -1.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -1.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    0.9667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6928   -0.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879   -1.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928   -2.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -1.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739   -1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739   -1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    2.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 11 13  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 17 10  2  0  0  0  0
 18 11  2  0  0  0  0
 19  4  1  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  5  1  0  0  0  0
 23 14  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 30  1  0  0  0  0
 27  9  1  0  0  0  0
 28 19  1  0  0  0  0
 29 14  1  0  0  0  0
 30 32  1  0  0  0  0
 31 21  1  0  0  0  0
 32 28  1  0  0  0  0
 33 20  1  0  0  0  0
 34 27  2  0  0  0  0
 35 31  1  0  0  0  0
 36 29  2  0  0  0  0
  6  4  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001056

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=C(Cl)C=CC=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN2O5.C4H4O4/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;5-3(6)1-2-4(7)8/h5-8,17,23H,4,9-11,22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
TZNOWAJJWCGILX-BTJKTKAUSA-N

> <FORMULA>
C24H29ClN2O9

> <MOLECULAR_WEIGHT>
524.95

> <EXACT_MASS>
524.1561582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
42.170932991386834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 3-ethyl 5-methyl 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>
99.88000000000001

> <JCHEM_REFRACTIVITY>
108.63810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001056

> <NAME>
Amlodipine maleate

> <DRUG_DRUGBANK_ID>
DB00381

> <DRUG_NAME>
Amlodipine

> <CAS_NUMBER>
88150-47-4

> <UNII>
CQ27G2BZJM

$$$$