Mrv1572004221604182D          

 38 39  0  0  0  0            999 V2000
    1.6721    2.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -1.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -1.9767    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    1.7358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    0.4983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -2.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    0.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -1.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9577    1.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    1.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    0.9075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 14 13  1  0  0  0  0
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 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
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 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 23 12  1  0  0  0  0
 23 15  1  0  0  0  0
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 25 20  2  0  0  0  0
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 26 19  1  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28  4  1  0  0  0  0
 28 20  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
 34 33  1  0  0  0  0
 38 34  1  0  0  0  0
 38 35  1  0  0  0  0
 38 36  2  0  0  0  0
 38 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001054

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN2O5.C6H6O3S/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;7-10(8,9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,7,8,9)

> <INCHI_KEY>
ZPBWCRDSRKPIDG-UHFFFAOYSA-N

> <FORMULA>
C26H31ClN2O8S

> <MOLECULAR_WEIGHT>
567.05

> <EXACT_MASS>
566.1489648

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
42.27665456371638

> <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; benzenesulfonic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.6355954516666678

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.12333262212675

> <JCHEM_PKA_STRONGEST_BASIC>
9.445646936621939

> <JCHEM_POLAR_SURFACE_AREA>
99.88000000000001

> <JCHEM_REFRACTIVITY>
108.63809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001054

> <NAME>
Amlodipine besylate

> <DRUG_DRUGBANK_ID>
DB00381

> <DRUG_NAME>
Amlodipine

> <CAS_NUMBER>
111470-99-6

> <UNII>
864V2Q084H

$$$$