
 Medetomidine

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.6943    1.1568    0.5751 C   0  0  0  0  0
    2.0335    0.6608    0.0952 C   0  0  0  0  0
    2.5357   -0.6172    0.4449 C   0  0  0  0  0
    3.8231   -1.0065   -0.0109 C   0  0  0  0  0
    4.5453   -0.1332   -0.8509 C   0  0  0  0  0
    4.0321    1.1064   -1.2128 C   0  0  0  0  0
    2.7884    1.5023   -0.7373 C   0  0  0  0  0
    4.4768   -2.3344    0.3940 C   0  0  0  0  0
    4.6094   -3.2545   -0.8255 C   0  0  0  0  0
    5.7863   -2.1349    1.1125 C   0  0  0  0  0
    6.9697   -2.8450    1.1319 C   0  0  0  0  0
    7.8837   -2.2631    1.9714 N   0  0  0  0  0
    7.2759   -1.2125    2.4704 C   0  0  0  0  0
    6.0032   -1.0990    1.9941 N   0  0  0  0  0
    1.7235   -1.5477    1.3131 C   0  0  0  0  0
   -0.1113    0.5621    0.1329 H   0  0  0  0  0
    0.5267    2.2026    0.2938 H   0  0  0  0  0
    0.6374    1.1072    1.6672 H   0  0  0  0  0
    5.5306   -0.4169   -1.2193 H   0  0  0  0  0
    4.6055    1.7659   -1.8585 H   0  0  0  0  0
    2.4060    2.4805   -1.0242 H   0  0  0  0  0
    3.8379   -2.8605    1.1112 H   0  0  0  0  0
    5.3255   -2.8675   -1.5598 H   0  0  0  0  0
    3.6446   -3.3762   -1.3315 H   0  0  0  0  0
    4.9530   -4.2520   -0.5281 H   0  0  0  0  0
    7.2158   -3.7467    0.5851 H   0  0  0  0  0
    7.7002   -0.5066    3.1712 H   0  0  0  0  0
    5.3453   -0.3639    2.2198 H   0  0  0  0  0
    0.6846   -1.2277    1.4313 H   0  0  0  0  0
    2.1686   -1.6131    2.3114 H   0  0  0  0  0
    1.6752   -2.5455    0.8630 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  2  0  0  0
  6 20  1  0  0  0
  7 21  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
M  END

>  <Chemical Name>
Medetomidine

>  <PubChem CID>
68602

>  <Formula>
C13H16N2

>  <Molecular Weight>
200.285000

>  <IUPAC Name>
5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C

>  <InChI Std. ID>
InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)

>  <InChI Key>
CUHVIMMYOGQXCV-UHFFFAOYSA-N

