Marvin  01240810512D          

 24 24  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.6499    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1433   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -2.0625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.2866   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
 12  3  1  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  5  3  2  0  0  0  0
 21  5  1  0  0  0  0
  6  2  2  0  0  0  0
  3  6  1  0  0  0  0
 22  7  1  0  0  0  0
 11  7  1  0  0  0  0
 10  7  2  0  0  0  0
  8 22  1  0  0  0  0
  9  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 21  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 24  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <ID>
CHEBI:2379

> <NAME>
acebutolol

> <DEFINITION>
An ether that is the 2-acetyl-4-(butanoylamino)phenyl ether of the primary hydroxy group of 3-(propan-2-ylamino)propane-1,2-diol.

> <STAR>
3

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

> <IUPAC_NAME>
N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide

> <INN>
acetobutolol; acebutololum; acebutolol

> <FORMULA>
C18H28N2O4

> <MASS>
336.42600

> <MONOISOTOPIC_MASS>
336.20491

> <CHARGE>
0

> <SMILES>
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O

> <INCHI>
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)

> <INCHIKEY>
GOEMGAFJFRBGGG-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2162244

> <CAS_REGISTRY_NUMBER>
37517-30-9

> <GMELIN_REGISTRY_NUMBER>
2179873

> <CHEMIDPLUS>
37517-30-9

> <DRUGBANK_ACCESSION>
DB01193

> <KEGG_COMPOUND_ACCESSION>
C06803

> <KEGG_DRUG_ACCESSION>
D02338

> <LINCS_ACCESSION>
LSM-4384

> <NIST_CHEMISTRY_WEBBOOK>
37517-30-9

> <WIKIPEDIA_ACCESSION>
Acebutolol

> <PUBMED_CITATION>
1378852

$$$$