Mrv2304 07272316512D          

 19 19  0  0  1  0            999 V2000
   -1.2375   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8251   -0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    1.0717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03695

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H]([C@@H](C)CN(C)C)C1=CC(=CC=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO3S/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(9-12)19(16,17)18/h6-9,11,14H,5,10H2,1-4H3,(H,16,17,18)/t11-,14+/m0/s1

> <INCHI_KEY>
ZLSUFMAXTMPZFG-SMDDNHRTSA-N

> <FORMULA>
C14H23NO3S

> <MOLECULAR_WEIGHT>
285.4

> <EXACT_MASS>
285.139864779

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.034705495765290584

> <JCHEM_AVERAGE_POLARIZABILITY>
31.0588814468193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]benzene-1-sulfonic acid

> <JCHEM_LOGP>
1.4475454471557878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4442615789367517

> <JCHEM_PKA_STRONGEST_BASIC>
9.806963430432514

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
78.2004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03695

> <NAME>
Tapentadol sulfonate

$$$$