Mrv1909 04122118012D          

 30 32  0  0  0  0            999 V2000
    1.1781    2.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926    1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -2.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -1.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926    2.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    0.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    1.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508    0.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    0.0540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2508    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    1.2915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9652    1.7040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6797    0.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3942    1.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    2.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -1.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -1.1834    0.0000 O   0  0  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
 19 20  1  0  0  0  0
 20 29  1  6  0  0  0
 19 21  1  0  0  0  0
 22 25  1  6  0  0  0
 23 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  1  0  0  0
 24 22  1  0  0  0  0
 20 24  1  0  0  0  0
 24 27  1  1  0  0  0
 29 28  1  0  0  0  0
 29 30  2  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03350

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(OC)=C(CN2CCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O9/c1-27-11-4-3-10(9-21-7-5-20-6-8-21)15(28-2)16(11)29-19-14(24)12(22)13(23)17(30-19)18(25)26/h3-4,12-14,17,19-20,22-24H,5-9H2,1-2H3,(H,25,26)/t12-,13-,14+,17-,19?/m0/s1

> <INCHI_KEY>
VZUWGGLISXTFGT-PISFYYSOSA-N

> <FORMULA>
C19H28N2O9

> <MOLECULAR_WEIGHT>
428.438

> <EXACT_MASS>
428.17948049

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005877449400402375

> <JCHEM_AVERAGE_POLARIZABILITY>
42.43446065265988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{2,6-dimethoxy-3-[(piperazin-1-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-3.6608590366939455

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.216951338924812

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5379138891643582

> <JCHEM_PKA_STRONGEST_BASIC>
9.213444084306644

> <JCHEM_POLAR_SURFACE_AREA>
150.18

> <JCHEM_REFRACTIVITY>
102.27519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03350

> <NAME>
3-desmethyltrimetazidine O-glucuronide

$$$$