Mrv1909 08172021352D          

 34 33  0  0  0  0            999 V2000
   -0.8757    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    3.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    1.8537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    3.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    1.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -1.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -0.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4523   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666   -1.0867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    1.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    1.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    0.4986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -3.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 17 23  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  2  0  0  0  0
 23  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  2  0  0  0  0
 33 30  2  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002978

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN2O5.CH4O3S.H2O/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);1H2

> <INCHI_KEY>
LGWOIMCQWJLZIT-UHFFFAOYSA-N

> <FORMULA>
C21H31ClN2O9S

> <MOLECULAR_WEIGHT>
522.99

> <EXACT_MASS>
522.1438795

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9964289213377145

> <JCHEM_AVERAGE_POLARIZABILITY>
42.11308479048685

> <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 hydrate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.6355954516666678

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.623332650913934

> <JCHEM_PKA_STRONGEST_BASIC>
9.445646907834757

> <JCHEM_POLAR_SURFACE_AREA>
99.88

> <JCHEM_REFRACTIVITY>
108.63809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002978

> <NAME>
Amlodipine mesylate monohydrate

> <DRUG_DRUGBANK_ID>
DB00381

> <DRUG_NAME>
Amlodipine

> <CAS_NUMBER>
440358-84-9

> <UNII>
FAS0DJC51V

$$$$