Mrv0541 04191212172D          

 19 19  0  0  0  0            999 V2000
   14.5209   -6.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5209   -6.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2457   -7.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044   -4.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8137   -5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6568   -4.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2365   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3816   -4.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -4.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9496   -4.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8137   -4.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1006   -6.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1006   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3816   -5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2365   -3.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0855   -4.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8137   -7.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3724   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0855   -5.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  9  1  0  0  0  0
  5  2  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  5  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  4  1  0  0  0  0
 17  1  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01297

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)

> <INCHI_KEY>
DURULFYMVIFBIR-UHFFFAOYSA-N

> <FORMULA>
C14H22N2O3

> <MOLECULAR_WEIGHT>
266.3361

> <EXACT_MASS>
266.16304258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476130570602

> <JCHEM_AVERAGE_POLARIZABILITY>
30.387856553627095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.8319295400000002

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.033985011099052

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.034330679456998

> <JCHEM_PKA_STRONGEST_BASIC>
9.666164439953146

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
75.23850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01297

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Practolol

> <SYNONYMS>
(±)-practolol; 1-(4-acetamidophenoxy)-3-isopropylamino-2-propanol; 4'-(2-hydroxy-3-(isopropylamino)propoxy)acetanilide; N-(4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)acetamide; Practolol; Practololo; Practololum; Praktololu

> <SALTS>
Practolol hydrochloride

$$$$