Mrv1909 12141906202D          

 24 24  0  0  0  0            999 V2000
    1.0716   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01193

> <DATABASE_NAME>
drugbank

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

> <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>
GOEMGAFJFRBGGG-UHFFFAOYSA-N

> <FORMULA>
C18H28N2O4

> <MOLECULAR_WEIGHT>
336.4259

> <EXACT_MASS>
336.204907394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.50610129645466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.561138726797223

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.912120758640262

> <JCHEM_PKA_STRONGEST_BASIC>
9.65188609947632

> <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

> <SECONDARY_ACCESSION_NUMBERS>
APRD00772

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Acebutolol

> <SYNONYMS>
(±)-acebutolol; 3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide; 5'-butyramido-2'-(2-hydroxy-3-isopropylaminopropoxy)acetophenone; Acebutolol; Acebutololum; Acetobutolol; N-(3-acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide; N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide

> <PRODUCTS>
Acebutolol; Acebutolol - 400; Acebutolol Hydrochloride; Acebutolol-100; Acebutolol-200; Apo-acebutolol; Ava-acebutolol; Monitan 100; Monitan 200; Monitan 400; Monitan Tab 200mg; Monitan Tab 400mg; Mylan-acebutolol; Mylan-acebutolol (type S); Novo-acebutolol (type S); Nu-acebutolol - Tab 100mg; Nu-acebutolol - Tab 200mg; Nu-acebutolol - Tab 400mg; Penta-acebutolol Tablets; Rhotral 100; Rhotral 200; Rhotral 400; Sandoz Acebutolol; Sectral; Teva-acebutolol

> <INTERNATIONAL_BRANDS>
Prent

> <SALTS>
Acebutolol hydrochloride

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