1156
  Mrv1909 04292220432D          

 29 31  0  0  1  0            999 V2000
    4.0447   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -2.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -2.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737   -2.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303   -1.2817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1657   -1.1925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9026   -1.6942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6172   -1.2817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027   -0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -0.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3316   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889   -0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    0.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8803    1.1629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0599    1.0766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7242    0.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2092   -0.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    0.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    1.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    1.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    0.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -0.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  1  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 27  1  6  0  0  0
 19 24  1  1  0  0  0
 20 26  1  6  0  0  0
 21 25  1  1  0  0  0
 27 29  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03482

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1NC(C)(C)CO[C@@]1(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26ClNO8/c1-9-19(27-8-18(2,3)21-9,10-5-4-6-11(20)7-10)29-17-14(24)12(22)13(23)15(28-17)16(25)26/h4-7,9,12-15,17,21-24H,8H2,1-3H3,(H,25,26)/t9-,12-,13-,14+,15-,17?,19-/m0/s1

> <INCHI_KEY>
JNZCHRGIKZTWNU-DIFZNBGCSA-N

> <FORMULA>
C19H26ClNO8

> <MOLECULAR_WEIGHT>
431.87

> <EXACT_MASS>
431.1346945

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2255091995872863

> <JCHEM_AVERAGE_POLARIZABILITY>
41.79943644897853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(2R,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-1.0220571422989382

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.223024788719096

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1479127418256545

> <JCHEM_PKA_STRONGEST_BASIC>
7.535187021032599

> <JCHEM_POLAR_SURFACE_AREA>
137.71

> <JCHEM_REFRACTIVITY>
100.07929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
radafaxine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03482

> <NAME>
S,S-Hydroxybupropion glucuronide

$$$$