1156
  Mrv1909 04292222362D          

 21 21  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
    2.3645   -3.6573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.0698    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
 18 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03489

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO5S/c1-8(15-13(2,3)4)12(16)9-5-6-11(10(14)7-9)20-21(17,18)19/h5-8,15H,1-4H3,(H,17,18,19)/t8-/m0/s1

> <INCHI_KEY>
GNULCSIJLSXTDL-QMMMGPOBSA-N

> <FORMULA>
C13H18ClNO5S

> <MOLECULAR_WEIGHT>
335.8

> <EXACT_MASS>
335.0594216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06045144408402392

> <JCHEM_AVERAGE_POLARIZABILITY>
32.19861214073137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(2S)-2-(tert-butylamino)propanoyl]-2-chlorophenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.2688098019580183

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.64066340717106

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.59943853116035

> <JCHEM_PKA_STRONGEST_BASIC>
8.191512527818883

> <JCHEM_POLAR_SURFACE_AREA>
92.7

> <JCHEM_REFRACTIVITY>
79.67209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-02 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>
DBMET03489

> <NAME>
S-4'-hydroxybupropion sulfate

$$$$