
 histamine

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.2341    0.0045   -1.4325 C   0  0  0  0  0
   -0.8579    0.4565   -0.2906 C   0  0  0  0  0
   -1.1558   -0.6819    0.4169 N   0  0  0  0  0
   -0.7208   -1.7486   -0.3153 C   0  0  0  0  0
   -0.1607   -1.3647   -1.4389 N   0  0  0  0  0
   -1.1985    1.8213    0.1991 C   0  0  0  0  0
   -2.5753    2.3031   -0.2797 C   0  0  0  0  0
   -3.6723    1.4551    0.2002 N   0  0  0  0  0
    0.1626    0.5898   -2.2527 H   0  0  0  0  0
   -1.6318   -0.7217    1.3085 H   0  0  0  0  0
   -0.8401   -2.7706    0.0178 H   0  0  0  0  0
   -0.4363    2.5276   -0.1524 H   0  0  0  0  0
   -1.1592    1.8439    1.2956 H   0  0  0  0  0
   -2.6067    2.3411   -1.3750 H   0  0  0  0  0
   -2.7392    3.3223    0.0875 H   0  0  0  0  0
   -3.6175    0.5599   -0.2896 H   0  0  0  0  0
   -4.5566    1.8667   -0.1001 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
M  END

>  <Chemical Name>
histamine

>  <PubChem CID>
774

>  <Formula>
C5H9N3

>  <Molecular Weight>
111.148000

>  <IUPAC Name>
2-(1H-imidazol-5-yl)ethanamine

>  <XlogP>
-0.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=C(NC=N1)CCN

>  <Isomeric SMILES>
C1=C(NC=N1)CCN

>  <InChI Std. ID>
InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

>  <InChI Key>
NTYJJOPFIAHURM-UHFFFAOYSA-N

