Mrv1909 04122118002D          

 22 23  0  0  0  0            999 V2000
    3.4275    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696   -0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275   -0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -3.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696   -1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -2.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130   -1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130   -0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696   -2.6267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -1.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    1.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -0.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    1.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    1.9107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591    1.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    2.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    1.9107    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  1  1  0  0  0  0
 16 11  1  0  0  0  0
 17  2  1  0  0  0  0
 17 12  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 18  1  0  0  0  0
M  CHG  1  22  -1
M  END
> <DATABASE_ID>
DBMET03349

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
YUIUXVFFWMITCL-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>
1.0026153919368075

> <JCHEM_AVERAGE_POLARIZABILITY>
31.961732159751676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.934480138469149

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.987329447033731

> <JCHEM_PKA_STRONGEST_BASIC>
9.212975617790923

> <JCHEM_POLAR_SURFACE_AREA>
100.16000000000001

> <JCHEM_REFRACTIVITY>
79.1335

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03349

> <NAME>
3-desmethyltrimetazidine O-sulphate

$$$$