Mrv1909 05022221382D          

 30 32  0  0  0  0            999 V2000
   -2.5167    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -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
    1.0727   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.4440    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
    1.0727    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740   -1.4440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2360   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -2.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -2.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215   -2.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650   -2.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -3.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8071   -1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795   -2.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 25  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03494

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1OCC1CNCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO10/c1-2-26-12-4-3-10(7-13(12)28-9-11-8-20-5-6-27-11)29-19-16(23)14(21)15(22)17(30-19)18(24)25/h3-4,7,11,14-17,19-23H,2,5-6,8-9H2,1H3,(H,24,25)

> <INCHI_KEY>
BLHLQODUMLCQSB-UHFFFAOYSA-N

> <FORMULA>
C19H27NO10

> <MOLECULAR_WEIGHT>
429.422

> <EXACT_MASS>
429.163496073

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05999682517588117

> <JCHEM_AVERAGE_POLARIZABILITY>
42.686555134292774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{4-ethoxy-3-[(morpholin-2-yl)methoxy]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-3.2324776861876887

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.216857228788546

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5344124778205943

> <JCHEM_PKA_STRONGEST_BASIC>
8.194528795975653

> <JCHEM_POLAR_SURFACE_AREA>
156.17000000000002

> <JCHEM_REFRACTIVITY>
99.19479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.49e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03494

> <NAME>
5-Hydroxyviloxazine glucuronide

$$$$