
 acebutolol

 52 52  0  0  0  0  0  0  0  0999 V2000
    3.8519   -0.2351    1.7140 C   0  0  0  0  0
    3.2997    0.8231    2.6590 C   0  0  0  0  0
    3.3834    2.2464    2.1114 C   0  0  0  0  0
    4.8097    2.7646    2.0323 C   0  0  0  0  0
    5.3131    3.3619    2.9762 O   0  0  0  0  0
    5.4246    2.4408    0.8363 N   0  0  0  0  0
    6.7500    2.7187    0.4492 C   0  0  0  0  0
    7.6154    3.5615    1.1448 C   0  0  0  0  0
    8.9316    3.7701    0.6877 C   0  0  0  0  0
    9.4059    3.0927   -0.4470 C   0  0  0  0  0
    8.5261    2.2653   -1.1504 C   0  0  0  0  0
    7.2083    2.0948   -0.7144 C   0  0  0  0  0
   10.7281    3.2466   -0.7675 O   0  0  0  0  0
   11.1923    2.6698   -1.9913 C   0  0  0  0  0
   12.6469    3.0952   -2.2239 C   0  0  0  0  0
   13.2526    2.3173   -3.4075 C   0  0  0  0  0
   14.5833    2.8580   -3.7352 N   0  0  0  0  0
   15.2293    2.1419   -4.8481 C   0  0  0  0  0
   14.4957    2.3368   -6.1774 C   0  0  0  0  0
   16.6654    2.6564   -4.9787 C   0  0  0  0  0
   12.6955    4.4979   -2.5257 O   0  0  0  0  0
    9.7750    4.7247    1.4601 C   0  0  0  0  0
    9.6480    4.7947    2.6826 O   0  0  0  0  0
   10.7474    5.6158    0.7273 C   0  0  0  0  0
    3.6302   -1.2353    2.0986 H   0  0  0  0  0
    4.9386   -0.1557    1.6174 H   0  0  0  0  0
    3.4060   -0.1488    0.7183 H   0  0  0  0  0
    3.8264    0.7554    3.6185 H   0  0  0  0  0
    2.2457    0.5912    2.8548 H   0  0  0  0  0
    2.8285    2.9243    2.7713 H   0  0  0  0  0
    2.9055    2.3152    1.1281 H   0  0  0  0  0
    4.8889    1.8653    0.1995 H   0  0  0  0  0
    7.2906    4.0861    2.0408 H   0  0  0  0  0
    8.8337    1.7198   -2.0362 H   0  0  0  0  0
    6.5578    1.4361   -1.2848 H   0  0  0  0  0
   10.5765    3.0284   -2.8232 H   0  0  0  0  0
   11.1400    1.5762   -1.9146 H   0  0  0  0  0
   13.2401    2.9430   -1.3126 H   0  0  0  0  0
   12.5881    2.4432   -4.2692 H   0  0  0  0  0
   13.3134    1.2509   -3.1628 H   0  0  0  0  0
   15.1815    2.7835   -2.9091 H   0  0  0  0  0
   15.2766    1.0703   -4.6175 H   0  0  0  0  0
   14.3501    3.3991   -6.4017 H   0  0  0  0  0
   13.5153    1.8507   -6.1733 H   0  0  0  0  0
   15.0663    1.8955   -7.0022 H   0  0  0  0  0
   16.6886    3.7282   -5.2051 H   0  0  0  0  0
   17.1921    2.1316   -5.7828 H   0  0  0  0  0
   17.2298    2.4919   -4.0539 H   0  0  0  0  0
   13.5282    4.6176   -3.0275 H   0  0  0  0  0
   10.4478    5.7662   -0.3130 H   0  0  0  0  0
   11.7496    5.1863    0.7771 H   0  0  0  0  0
   10.7506    6.6003    1.2044 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 21  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
M  END

>  <Chemical Name>
acebutolol

>  <PubChem CID>
1978

>  <Formula>
C18H28N2O4

>  <Molecular Weight>
336.432000

>  <IUPAC Name>
N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
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

