Mrv1909 04122118032D          

 30 32  0  0  0  0            999 V2000
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   -1.6410    0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -2.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -1.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -0.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2168    3.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    3.4332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2168    2.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    2.1957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9313    1.7832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6458    3.0207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3602    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    0.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6458    4.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    4.6707    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
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 24 27  1  1  0  0  0
 29 28  1  0  0  0  0
 29 30  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03352

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(CN2CCNCC2)C=CC(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O9/c1-27-15-10(9-21-7-5-20-6-8-21)3-4-11(16(15)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>
VOQCVKQPBAWEMQ-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>
-0.005932076826439247

> <JCHEM_AVERAGE_POLARIZABILITY>
42.18132883246831

> <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-4-[(piperazin-1-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-3.6607938558395468

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.217081745641188

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3857759154275464

> <JCHEM_PKA_STRONGEST_BASIC>
9.213440484309668

> <JCHEM_POLAR_SURFACE_AREA>
150.18

> <JCHEM_REFRACTIVITY>
102.27519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03352

> <NAME>
4-desmethyltrimetazidine O-glucuronide

$$$$