Mrv1909 05022221352D          

 32 34  0  0  0  0            999 V2000
   -2.5162    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -2.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728   -2.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -5.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -3.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -3.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -5.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -5.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628   -5.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -5.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -4.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 30  1  0  0  0  0
 30 32  2  0  0  0  0
 30 31  1  0  0  0  0
 24 29  1  0  0  0  0
 23 28  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03495

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=CC=C1OCC1CN(CCO1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO11/c1-2-28-12-5-3-4-6-13(12)30-10-11-9-21(7-8-29-11)20(27)32-19-16(24)14(22)15(23)17(31-19)18(25)26/h3-6,11,14-17,19,22-24H,2,7-10H2,1H3,(H,25,26)

> <INCHI_KEY>
UQUMJFFICCOBMP-UHFFFAOYSA-N

> <FORMULA>
C20H27NO11

> <MOLECULAR_WEIGHT>
457.432

> <EXACT_MASS>
457.158410693

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998223148436587

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8669479848661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{2-[(2-ethoxyphenoxy)methyl]morpholine-4-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.37287975766666787

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210832742999004

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.26624711970219

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686931507008618

> <JCHEM_POLAR_SURFACE_AREA>
164.45

> <JCHEM_REFRACTIVITY>
103.92109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethoxy-3-(morpholin-2-ylmethoxy)phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03495

> <NAME>
Viloxazine N-carbamoyl glucuronide

$$$$