Mrv1909 04122116332D          

 20 21  0  0  0  0            999 V2000
    2.8578    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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
 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
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
  6 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03339

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C(OC)=C(CN2CCNC(=O)C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O4/c1-18-11-5-4-10(13(19-2)14(11)20-3)8-16-7-6-15-12(17)9-16/h4-5H,6-9H2,1-3H3,(H,15,17)

> <INCHI_KEY>
JANVTOWRQNFCLB-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O4

> <MOLECULAR_WEIGHT>
280.324

> <EXACT_MASS>
280.142307132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000025704313363

> <JCHEM_AVERAGE_POLARIZABILITY>
29.25879681792252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-one

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.1648206029999999

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.594606441114774

> <JCHEM_PKA_STRONGEST_BASIC>
4.931662991111112

> <JCHEM_POLAR_SURFACE_AREA>
60.03000000000001

> <JCHEM_REFRACTIVITY>
74.82480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03339

> <NAME>
Trimetazidine Ketopiperazine

$$$$