1156
  Mrv1909 04292222202D          

 29 30  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  1  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  0  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
    3.0791   -3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -3.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -3.5709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0591   -4.2384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3947   -4.9920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2152   -5.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7002   -4.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -2.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -5.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -4.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -5.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -6.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -5.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  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  1  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
 16 17  1  0  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
 27 29  2  0  0  0  0
 27 28  1  0  0  0  0
 21 25  1  1  0  0  0
 20 26  1  6  0  0  0
 19 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET03487

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26ClNO8/c1-8(21-19(2,3)4)12(22)9-5-6-11(10(20)7-9)28-18-15(25)13(23)14(24)16(29-18)17(26)27/h5-8,13-16,18,21,23-25H,1-4H3,(H,26,27)/t8-,13-,14-,15+,16-,18?/m0/s1

> <INCHI_KEY>
PJVMORCDFQJQBG-IEGSMEOMSA-N

> <FORMULA>
C19H26ClNO8

> <MOLECULAR_WEIGHT>
431.87

> <EXACT_MASS>
431.1346945

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05801545197774983

> <JCHEM_AVERAGE_POLARIZABILITY>
41.63655806244505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{4-[(2S)-2-(tert-butylamino)propanoyl]-2-chlorophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-1.4584840671476018

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21678824773546

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7296884407650603

> <JCHEM_PKA_STRONGEST_BASIC>
8.2097054140195

> <JCHEM_POLAR_SURFACE_AREA>
145.55

> <JCHEM_REFRACTIVITY>
101.69209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{4-[(2S)-2-(tert-butylamino)propanoyl]-2-chlorophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03487

> <NAME>
S-4'-hydroxybupropion glucuronide

$$$$