Mrv1909 04122118022D          

 22 23  0  0  0  0            999 V2000
    0.5250    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -2.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -1.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -1.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -2.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -1.6113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    2.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -0.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    1.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    2.5136    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    2.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664    3.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    1.7991    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 16 11  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
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
 19 22  1  0  0  0  0
 19 16  1  0  0  0  0
M  CHG  1  22  -1
M  END
> <DATABASE_ID>
DBMET03351

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(CN2CCNCC2)C=CC(OS([O-])(=O)=O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O6S/c1-19-12-10(9-15-7-5-14-6-8-15)3-4-11(13(12)20-2)21-22(16,17)18/h3-4,14H,5-9H2,1-2H3,(H,16,17,18)/p-1

> <INCHI_KEY>
QQKMZIOWFWBHLP-UHFFFAOYSA-M

> <FORMULA>
C13H19N2O6S

> <MOLECULAR_WEIGHT>
331.36

> <EXACT_MASS>
331.096931094

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006013822617635574

> <JCHEM_AVERAGE_POLARIZABILITY>
32.2096212392235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethoxy-4-[(piperazin-1-yl)methyl]phenyl sulfate

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.9350133472903326

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1687899873157273

> <JCHEM_PKA_STRONGEST_BASIC>
9.21368228105914

> <JCHEM_POLAR_SURFACE_AREA>
100.16000000000001

> <JCHEM_REFRACTIVITY>
79.1335

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03351

> <NAME>
4-desmethyltrimetazidine O-sulphate

$$$$