Mrv0541 02231218152D          

 16 16  0  0  1  0            999 V2000
    1.6500   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06204

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1

> <INCHI_KEY>
KWTWDQCKEHXFFR-SMDDNHRTSA-N

> <FORMULA>
C14H23NO

> <MOLECULAR_WEIGHT>
221.3385

> <EXACT_MASS>
221.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9967421718105077

> <JCHEM_AVERAGE_POLARIZABILITY>
26.584596110174548

> <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]phenol

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
2.9585336273557528

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27711538224564

> <JCHEM_PKA_STRONGEST_BASIC>
9.604633592123502

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
69.5588

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06204

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tapentadol

> <SYNONYMS>
3-[(1R,2R)-3-(Dimethylamino)-1-ethyl-2-methylpropyl]phenol; PHENOL, 3-((1R,2R)-3-(DIMETHYLAMINO)-1-ETHYL-2-METHYLPROPYL)-; Tapentadol

> <PRODUCTS>
Apo-tapentadol; Nucynta; Nucynta CR; Nucynta ER; Nucynta Extended-release; Nucynta Ir

> <INTERNATIONAL_BRANDS>
Palexia; TAPAL 

> <SALTS>
Tapentadol hydrochloride

$$$$