
 (S)-Metoprolol

 44 44  0  0  0  0  0  0  0  0999 V2000
    9.2692    4.1558    1.1949 C   0  0  0  0  0
    8.5056    2.8278    1.2062 C   0  0  0  0  0
    8.4404    2.2910    2.6376 C   0  0  0  0  0
    7.1711    3.0682    0.6476 N   0  0  0  0  0
    6.3740    1.8460    0.4575 C   0  0  0  0  0
    5.0308    2.1688   -0.2246 C   0  0  0  0  0
    4.1878    3.1607    0.5918 C   0  0  0  0  0
    2.9695    3.3991   -0.1332 O   0  0  0  0  0
    2.3640    4.6069    0.0715 C   0  0  0  0  0
    3.0318    5.8202    0.2352 C   0  0  0  0  0
    2.3109    7.0084    0.3808 C   0  0  0  0  0
    0.9122    7.0047    0.3350 C   0  0  0  0  0
    0.2453    5.7876    0.1521 C   0  0  0  0  0
    0.9692    4.6001    0.0130 C   0  0  0  0  0
    0.1458    8.2921    0.4883 C   0  0  0  0  0
   -0.1550    8.6146    1.9492 C   0  0  0  0  0
   -0.8399    9.8682    2.0060 O   0  0  0  0  0
   -1.1562   10.2316    3.3432 C   0  0  0  0  0
    5.2869    2.7139   -1.5315 O   0  0  0  0  0
    9.3742    4.5428    0.1758 H   0  0  0  0  0
   10.2766    4.0277    1.6047 H   0  0  0  0  0
    8.7583    4.9185    1.7956 H   0  0  0  0  0
    9.0532    2.1170    0.5771 H   0  0  0  0  0
    7.8203    2.9315    3.2768 H   0  0  0  0  0
    9.4401    2.2448    3.0808 H   0  0  0  0  0
    8.0277    1.2781    2.6687 H   0  0  0  0  0
    7.2607    3.5072   -0.2748 H   0  0  0  0  0
    6.1691    1.3625    1.4170 H   0  0  0  0  0
    6.9320    1.1488   -0.1773 H   0  0  0  0  0
    4.4641    1.2428   -0.3797 H   0  0  0  0  0
    4.7647    4.0727    0.7528 H   0  0  0  0  0
    3.9333    2.7326    1.5685 H   0  0  0  0  0
    4.1140    5.8888    0.2194 H   0  0  0  0  0
    2.8531    7.9427    0.5098 H   0  0  0  0  0
   -0.8409    5.7567    0.1041 H   0  0  0  0  0
    0.4401    3.6636   -0.1443 H   0  0  0  0  0
   -0.7888    8.2463   -0.0842 H   0  0  0  0  0
    0.7098    9.1168    0.0343 H   0  0  0  0  0
    0.7749    8.6830    2.5276 H   0  0  0  0  0
   -0.7847    7.8334    2.3919 H   0  0  0  0  0
   -1.6667   11.1978    3.3249 H   0  0  0  0  0
   -0.2447   10.3289    3.9404 H   0  0  0  0  0
   -1.8246    9.4910    3.7920 H   0  0  0  0  0
    4.4248    3.0510   -1.8459 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6 19  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  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
 18 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
M  END

>  <Chemical Name>
(S)-Metoprolol

>  <PubChem CID>
157716

>  <Formula>
C15H25NO3

>  <Molecular Weight>
267.369000

>  <IUPAC Name>
(2S)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

>  <Isomeric SMILES>
CC(C)NC[C@@H](COC1=CC=C(C=C1)CCOC)O

>  <InChI Std. ID>
InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/t14-/m0/s1

>  <InChI Key>
IUBSYMUCCVWXPE-AWEZNQCLSA-N

