Mrv1572004221603212D          

 22 23  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06152

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3

> <INCHI_KEY>
PTGXAUBQBSGPKF-UHFFFAOYSA-N

> <FORMULA>
C19H25NO2

> <MOLECULAR_WEIGHT>
299.414

> <EXACT_MASS>
299.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.55918916248268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]propyl}phenol

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.0538085931686596

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.030323457267063

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.249612217400001

> <JCHEM_PKA_STRONGEST_BASIC>
10.107747446375129

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
90.05559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nylidrin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06152

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nylidrin

> <SYNONYMS>
Bufenina; Buphenin; Buphenine; Bupheninum

> <PRODUCTS>
Arlidin; Arlidin Forte Tab 12mg; PMS-nylidrin Tab 6mg

> <INTERNATIONAL_BRANDS>
Arbid; Arlidin

> <SALTS>
Nylidrin hydrochloride

$$$$