Mrv1902 03161902172D          

 30 32  0  0  0  0            999 V2000
    5.0012   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -3.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
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 16  9  2  0  0  0  0
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 17 10  1  0  0  0  0
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 18  2  1  0  0  0  0
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 17 20  1  1  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 13  1  1  0  0  0  0
  1 21  1  0  0  0  0
 25 27  1  0  0  0  0
 22 30  1  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02294

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC[C@@H](OC1=CC=C(O)C=C1OC1OC(O)C(O)C(O)C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO8/c1-22-10-9-14(12-5-3-2-4-6-12)28-15-8-7-13(23)11-16(15)29-21-19(26)17(24)18(25)20(27)30-21/h2-8,11,14,17-27H,9-10H2,1H3/t14-,17?,18?,19?,20?,21?/m1/s1

> <INCHI_KEY>
QSQZPCGVAXGEAS-XMCWUVTKSA-N

> <FORMULA>
C21H27NO8

> <MOLECULAR_WEIGHT>
421.446

> <EXACT_MASS>
421.173666833

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.90636365943148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{5-hydroxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy}oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.09269178649172168

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.250730241305341

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.102563124547519

> <JCHEM_PKA_STRONGEST_BASIC>
9.515783991632745

> <JCHEM_POLAR_SURFACE_AREA>
140.87

> <JCHEM_REFRACTIVITY>
105.5674

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{5-hydroxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy}oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02294

> <NAME>
4-hydroxyatomoxetine-O-glucuronide

> <UNII>
UUS82IU3JO

$$$$