1193
  Mrv0541 02231215182D          

 24 24  0  0  1  0            999 V2000
    5.9370    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01193

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)

> <INCHI_KEY>
InChIKey=GOEMGAFJFRBGGG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.506102083275465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
336.204907394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H28N2O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.5346815706666663

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MASS>
336.4259

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.561117473592265

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.912071129909538

> <JCHEM_PKA_STRONGEST_BASIC>
9.566244843597062

> <JCHEM_POLAR_SURFACE_AREA>
87.66

> <JCHEM_REFRACTIVITY>
94.8692

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acebutolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01193

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acebutolol

> <SYNONYMS>
(±)-acebutolol; 3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide; 5'-butyramido-2'-(2-hydroxy-3-isopropylaminopropoxy)acetophenone; Acetobutolol

> <BRANDS>
Prent; Sectral

> <SALTS>
Acebutolol Hydrochloride

$$$$