Mrv1902 04181921112D          

 31 33  0  0  0  0            999 V2000
    4.4852    0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741    0.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    1.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -4.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -4.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0562   -3.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273   -3.3225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3417   -2.9100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6273   -4.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7707   -2.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -2.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273   -5.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -5.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -5.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  6  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  1  0  0  0
 24 22  1  0  0  0  0
 20 24  1  0  0  0  0
 24 28  1  1  0  0  0
 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
 25  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02411

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC(C1=CC=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H33NO8/c1-23(2)12-15(22(29)10-4-3-5-11-22)13-6-8-14(9-7-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h6-9,15-19,21,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)/t15?,16-,17-,18+,19-,21?/m0/s1

> <INCHI_KEY>
GRDOISGIGBUYGA-FRYOACGXSA-N

> <FORMULA>
C22H33NO8

> <MOLECULAR_WEIGHT>
439.505

> <EXACT_MASS>
439.220617027

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.76759668880343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-2.0865471516218075

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.214280322908081

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9558529511753133

> <JCHEM_PKA_STRONGEST_BASIC>
8.89644004697774

> <JCHEM_POLAR_SURFACE_AREA>
139.92000000000002

> <JCHEM_REFRACTIVITY>
110.55369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02411

> <NAME>
Desvenlafaxine O-glucuronide

$$$$