Mrv1572004221604442D          

 21 20  0  0  0  0            999 V2000
    0.1504    2.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -2.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -1.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -0.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641    1.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2770    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  1  1  0  0  0  0
 17 12  1  0  0  0  0
 18  2  1  0  0  0  0
 18 13  1  0  0  0  0
 19  3  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001114

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.COC1=C(OC)C(OC)=C(CN2CCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O3.2ClH/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16;;/h4-5,15H,6-10H2,1-3H3;2*1H

> <INCHI_KEY>
VYFLPFGUVGMBEP-UHFFFAOYSA-N

> <FORMULA>
C14H24Cl2N2O3

> <MOLECULAR_WEIGHT>
339.26

> <EXACT_MASS>
338.116398

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
29.154820146078933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,3,4-trimethoxyphenyl)methyl]piperazine dihydrochloride

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.9057004276666669

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.2147612185944

> <JCHEM_POLAR_SURFACE_AREA>
42.96000000000001

> <JCHEM_REFRACTIVITY>
74.74570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimetazidine dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001114

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001115

> <NAME>
Trimetazidine dihydrochloride

> <DRUG_DRUGBANK_ID>
DB09069

> <DRUG_NAME>
Trimetazidine

> <CAS_NUMBER>
13171-25-0

> <UNII>
48V6723Z1P

$$$$