
 tyramine

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.5150    1.0883   -0.1977 C   0  0  0  0  0
    0.8617    1.3166   -0.1930 C   0  0  0  0  0
    1.7383    0.2417   -0.1107 C   0  0  0  0  0
    1.2611   -1.0625   -0.0311 C   0  0  0  0  0
   -0.1166   -1.2909   -0.0355 C   0  0  0  0  0
   -1.0166   -0.2188   -0.1234 C   0  0  0  0  0
   -2.5057   -0.4678   -0.1052 C   0  0  0  0  0
   -3.0582   -0.4824    1.3238 C   0  0  0  0  0
   -4.5009   -0.7221    1.3305 N   0  0  0  0  0
    3.0751    0.5107   -0.1084 O   0  0  0  0  0
   -1.1923    1.9367   -0.2606 H   0  0  0  0  0
    1.2492    2.3296   -0.2533 H   0  0  0  0  0
    1.9387   -1.9074    0.0354 H   0  0  0  0  0
   -0.4873   -2.3119    0.0300 H   0  0  0  0  0
   -2.7202   -1.4209   -0.6059 H   0  0  0  0  0
   -3.0092    0.3050   -0.7006 H   0  0  0  0  0
   -2.8510    0.4713    1.8231 H   0  0  0  0  0
   -2.5683   -1.2680    1.9102 H   0  0  0  0  0
   -4.9756    0.0377    0.8440 H   0  0  0  0  0
   -4.8386   -0.6963    2.2922 H   0  0  0  0  0
    3.5577   -0.3303   -0.0564 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  4  2  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
M  END

>  <Chemical Name>
tyramine

>  <PubChem CID>
5610

>  <Formula>
C8H11NO

>  <Molecular Weight>
137.182000

>  <IUPAC Name>
4-(2-aminoethyl)phenol

>  <XlogP>
1.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC(=CC=C1CCN)O

>  <Isomeric SMILES>
C1=CC(=CC=C1CCN)O

>  <InChI Std. ID>
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

>  <InChI Key>
DZGWFCGJZKJUFP-UHFFFAOYSA-N

