Mrv1909 04122117232D          

 18 19  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    0.8250    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
    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
    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
    2.8578   -1.6500    0.0000 N   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
    2.1434   -1.2374    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
    1.4289   -1.6500    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
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13  5  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03343

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C(O)=C(CN2CCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O3/c1-17-11-4-3-10(12(16)13(11)18-2)9-15-7-5-14-6-8-15/h3-4,14,16H,5-9H2,1-2H3

> <INCHI_KEY>
YTTUZRPTSWBBDZ-UHFFFAOYSA-N

> <FORMULA>
C13H20N2O3

> <MOLECULAR_WEIGHT>
252.314

> <EXACT_MASS>
252.147392512

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9998954079023727

> <JCHEM_AVERAGE_POLARIZABILITY>
27.588616846092293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethoxy-6-[(piperazin-1-yl)methyl]phenol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.16155740886219894

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.534964670925303

> <JCHEM_PKA_STRONGEST_BASIC>
8.916317737386862

> <JCHEM_POLAR_SURFACE_AREA>
53.96

> <JCHEM_REFRACTIVITY>
70.2634

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethoxy-6-(piperazin-1-ylmethyl)phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03343

> <NAME>
2-desmethyltrimetazidine

$$$$