Mrv1652312081619462D          

 23 23  0  0  0  0            999 V2000
   -0.6820   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    1.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    1.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    1.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3229    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001140

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO2.ClH/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;1H

> <INCHI_KEY>
CLJHABUMMDMAFA-UHFFFAOYSA-N

> <FORMULA>
C19H26ClNO2

> <MOLECULAR_WEIGHT>
335.87

> <EXACT_MASS>
335.1652068

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.519105084952095

> <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 hydrochloride

> <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>
90.05560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nylidrin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001140

> <NAME>
Nylidrin hydrochloride

> <DRUG_DRUGBANK_ID>
DB06152

> <DRUG_NAME>
Nylidrin

> <CAS_NUMBER>
849-55-8

> <UNII>
EC69E3PW7E

$$$$