1156
  Mrv1909 04292215532D          

 28 29  0  0  1  0            999 V2000
    1.6500   -2.4198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2210    0.0552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2211   -0.7697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9355   -1.1823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500   -0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    0.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -2.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -2.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -2.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 10  2  1  1  0  0  0
  2 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 26  1  6  0  0  0
 26 28  2  0  0  0  0
 20 24  1  1  0  0  0
 19 25  1  6  0  0  0
 18 23  1  1  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03475

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28ClNO7/c1-9(21-19(2,3)4)15(10-6-5-7-11(20)8-10)27-18-14(24)12(22)13(23)16(28-18)17(25)26/h5-9,12-16,18,21-24H,1-4H3,(H,25,26)/t9-,12+,13+,14-,15+,16+,18?/m1/s1

> <INCHI_KEY>
UHJXGGJVXVCTLU-ZIHYOJHRSA-N

> <FORMULA>
C19H28ClNO7

> <MOLECULAR_WEIGHT>
417.88

> <EXACT_MASS>
417.1554299

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000805179285197

> <JCHEM_AVERAGE_POLARIZABILITY>
41.83807119210395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[(1R,2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
-0.9468076162090524

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.228008201127878

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.182402428195822

> <JCHEM_PKA_STRONGEST_BASIC>
9.6216375061325

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
100.57839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-[(1R,2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03475

> <NAME>
R,R-threohydrobupropion glucuronide

$$$$