Mrv1909 04122117552D          

 22 23  0  0  0  0            999 V2000
    2.2097    2.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    1.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -0.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    0.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -1.9471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -2.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -0.2971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    0.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    0.1153    0.0000 O   0  5  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
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
 19 22  1  0  0  0  0
 19 11  1  0  0  0  0
M  CHG  1  22  -1
M  END
> <DATABASE_ID>
DBMET03346

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C(OS([O-])(=O)=O)=C(CN2CCNCC2)C=C1

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

> <INCHI_KEY>
UTLBXUGJSWUNDQ-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>
-0.006066887317831116

> <JCHEM_AVERAGE_POLARIZABILITY>
31.60261562825146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.934445675072493

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.042799642516255

> <JCHEM_PKA_STRONGEST_BASIC>
9.212929975506032

> <JCHEM_POLAR_SURFACE_AREA>
100.16

> <JCHEM_REFRACTIVITY>
79.13349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03346

> <NAME>
2-desmethyltrimetazidine O-sulphate

$$$$