
 ESMOLOL

 46 46  0  0  0  0  0  0  0  0999 V2000
    8.8124    2.6758    0.5149 C   0  0  0  0  0
    7.9779    2.8524   -0.7565 C   0  0  0  0  0
    8.5821    2.0154   -1.8859 C   0  0  0  0  0
    6.5791    2.4422   -0.5672 N   0  0  0  0  0
    5.8661    3.2912    0.3969 C   0  0  0  0  0
    4.3530    3.0008    0.4019 C   0  0  0  0  0
    3.6902    3.8135    1.5217 C   0  0  0  0  0
    2.2780    3.5711    1.5118 O   0  0  0  0  0
    1.5416    4.3827    2.3362 C   0  0  0  0  0
    0.1704    4.4081    2.0814 C   0  0  0  0  0
   -0.6785    5.2230    2.8376 C   0  0  0  0  0
   -0.1667    6.0176    3.8705 C   0  0  0  0  0
    1.2044    5.9603    4.1459 C   0  0  0  0  0
    2.0523    5.1507    3.3840 C   0  0  0  0  0
   -1.0765    6.9136    4.6766 C   0  0  0  0  0
   -0.7426    8.3939    4.4920 C   0  0  0  0  0
   -1.7285    9.2747    5.2160 C   0  0  0  0  0
   -2.7060    8.8842    5.8377 O   0  0  0  0  0
   -1.3673   10.5793    5.0606 O   0  0  0  0  0
   -2.2508   11.5150    5.6833 C   0  0  0  0  0
    3.7927    3.3776   -0.8658 O   0  0  0  0  0
    8.7405    1.6533    0.9020 H   0  0  0  0  0
    8.4935    3.3631    1.3054 H   0  0  0  0  0
    9.8694    2.8858    0.3174 H   0  0  0  0  0
    8.0163    3.9050   -1.0644 H   0  0  0  0  0
    8.5546    0.9452   -1.6521 H   0  0  0  0  0
    9.6279    2.2943   -2.0564 H   0  0  0  0  0
    8.0422    2.1730   -2.8257 H   0  0  0  0  0
    6.0769    2.5102   -1.4580 H   0  0  0  0  0
    6.0197    4.3449    0.1315 H   0  0  0  0  0
    6.2612    3.1199    1.4033 H   0  0  0  0  0
    4.1539    1.9319    0.5423 H   0  0  0  0  0
    3.8767    4.8808    1.3465 H   0  0  0  0  0
    4.1107    3.5036    2.4857 H   0  0  0  0  0
   -0.2428    3.7996    1.2811 H   0  0  0  0  0
   -1.7420    5.2315    2.6088 H   0  0  0  0  0
    1.6281    6.5472    4.9578 H   0  0  0  0  0
    3.1056    5.1418    3.6421 H   0  0  0  0  0
   -0.9999    6.6344    5.7354 H   0  0  0  0  0
   -2.1209    6.7318    4.3928 H   0  0  0  0  0
   -0.7668    8.6559    3.4275 H   0  0  0  0  0
    0.2583    8.6103    4.8832 H   0  0  0  0  0
   -1.7643   12.4937    5.6822 H   0  0  0  0  0
   -2.4588   11.2369    6.7217 H   0  0  0  0  0
   -3.1794   11.5854    5.1085 H   0  0  0  0  0
    2.8250    3.3070   -0.7551 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6 21  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  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 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
M  END

>  <Chemical Name>
ESMOLOL

>  <PubChem CID>
59768

>  <Formula>
C16H25NO4

>  <Molecular Weight>
295.379000

>  <IUPAC Name>
methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O

>  <InChI Std. ID>
InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3

>  <InChI Key>
AQNDDEOPVVGCPG-UHFFFAOYSA-N

