Mrv1909 04122117572D          

 30 32  0  0  0  0            999 V2000
   -1.4705    1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    1.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -1.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    0.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -2.2895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -3.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -3.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -2.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -3.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    0.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    0.5979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3873   -0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -0.6395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1018   -1.0520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8163    0.1854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5307   -1.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -1.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    0.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    1.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    1.8354    0.0000 O   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
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 13  5  1  0  0  0  0
 11  8  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
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 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 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03347

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O9/c1-27-11-4-3-10(9-21-7-5-20-6-8-21)15(16(11)28-2)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>
CFEXNBHEBZYOHS-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>
-0.005950439550200936

> <JCHEM_AVERAGE_POLARIZABILITY>
41.89093816268096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-3.6604482203700615

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.217066461281188

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.369832935220427

> <JCHEM_PKA_STRONGEST_BASIC>
9.212958881237043

> <JCHEM_POLAR_SURFACE_AREA>
150.18

> <JCHEM_REFRACTIVITY>
102.27519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03347

> <NAME>
2-desmethyltrimetazidine O-glucuronide

$$$$