Mrv2304 10272319362D          

 37 38  0  0  0  0            999 V2000
   -5.2296    1.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007    1.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.9111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003478

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN2O5.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,8,9)

> <INCHI_KEY>
RVPCEXXEUXIPEO-UHFFFAOYSA-N

> <FORMULA>
C27H31ClN2O7

> <MOLECULAR_WEIGHT>
531.0

> <EXACT_MASS>
530.181979

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9992550616464273

> <JCHEM_AVERAGE_POLARIZABILITY>
42.19953865164034

> <JCHEM_BIOAVAILABILITY>
0

> <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; benzoic acid

> <JCHEM_LOGP>
1.6355954516666678

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.295647212041768

> <JCHEM_POLAR_SURFACE_AREA>
99.88000000000001

> <JCHEM_REFRACTIVITY>
108.63809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
amlodipine; benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003478

> <NAME>
Amlodipine benzoate

> <DRUG_DRUGBANK_ID>
DB00381

> <DRUG_NAME>
Amlodipine

> <CAS_NUMBER>
1239916-29-0

> <UNII>
XD75TQ8A2P

$$$$