Mrv1909 04122116392D          

 22 23  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
    0.7144   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.7125    0.0000 C   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
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03341

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C(OC)=C(CN2CCN(CC2)C(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O4/c1-12(19)18-9-7-17(8-10-18)11-13-5-6-14(20-2)16(22-4)15(13)21-3/h5-6H,7-11H2,1-4H3

> <INCHI_KEY>
KCLOJDOFZHOSBO-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O4

> <MOLECULAR_WEIGHT>
308.378

> <EXACT_MASS>
308.173607261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.06646051567799227

> <JCHEM_AVERAGE_POLARIZABILITY>
33.47906565538296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}ethan-1-one

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
0.5156427026666658

> <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_BASIC>
5.8524310219102444

> <JCHEM_POLAR_SURFACE_AREA>
51.24

> <JCHEM_REFRACTIVITY>
84.31160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03341

> <NAME>
N-acetyltrimetazidine

$$$$