
 Melatonin

 33 34  0  0  0  0  0  0  0  0999 V2000
    7.8499   -1.1083   -1.7041 C   0  0  0  0  0
    6.9281   -0.1455   -1.0061 C   0  0  0  0  0
    6.1671   -0.4910   -0.1099 O   0  0  0  0  0
    7.0442    1.1481   -1.4592 N   0  0  0  0  0
    6.2954    2.2400   -0.8606 C   0  0  0  0  0
    6.9053    2.7632    0.4454 C   0  0  0  0  0
    8.2747    3.3461    0.2575 C   0  0  0  0  0
    8.5761    4.6459   -0.1032 C   0  0  0  0  0
    9.9379    4.7651   -0.1829 N   0  0  0  0  0
   10.5389    3.5625    0.1049 C   0  0  0  0  0
    9.5224    2.6593    0.4120 C   0  0  0  0  0
    9.8749    1.3397    0.7738 C   0  0  0  0  0
   11.2225    0.9653    0.7984 C   0  0  0  0  0
   12.2097    1.8896    0.4572 C   0  0  0  0  0
   11.8916    3.2092    0.1181 C   0  0  0  0  0
   11.6838   -0.2877    1.1054 O   0  0  0  0  0
   10.8241   -1.0837    1.9144 C   0  0  0  0  0
    8.8779   -0.9406   -1.3731 H   0  0  0  0  0
    7.7836   -0.9766   -2.7879 H   0  0  0  0  0
    7.5577   -2.1342   -1.4625 H   0  0  0  0  0
    7.8604    1.3914   -2.0080 H   0  0  0  0  0
    5.2740    1.8926   -0.6686 H   0  0  0  0  0
    6.2453    3.0367   -1.6108 H   0  0  0  0  0
    6.9448    1.9607    1.1916 H   0  0  0  0  0
    6.2444    3.5363    0.8570 H   0  0  0  0  0
    7.9377    5.4950   -0.3086 H   0  0  0  0  0
   10.4366    5.6109   -0.4244 H   0  0  0  0  0
    9.0837    0.6390    1.0120 H   0  0  0  0  0
   13.2531    1.5815    0.4697 H   0  0  0  0  0
   12.6714    3.9226   -0.1267 H   0  0  0  0  0
   11.3729   -1.9891    2.1915 H   0  0  0  0  0
    9.9327   -1.3957    1.3615 H   0  0  0  0  0
   10.5545   -0.5596    2.8377 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
M  END

>  <Chemical Name>
Melatonin

>  <PubChem CID>
896

>  <Formula>
C13H16N2O2

>  <Molecular Weight>
232.283000

>  <IUPAC Name>
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC

>  <Isomeric SMILES>
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC

>  <InChI Std. ID>
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

>  <InChI Key>
DRLFMBDRBRZALE-UHFFFAOYSA-N

