
 DEXMEDETOMIDINE

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.8437    0.9855    0.4767 C   0  0  0  0  0
    2.2425    0.5741    0.0971 C   0  0  0  0  0
    2.7746   -0.6959    0.4315 C   0  0  0  0  0
    4.1067   -1.0132    0.0530 C   0  0  0  0  0
    4.8558   -0.0666   -0.6763 C   0  0  0  0  0
    4.3212    1.1717   -1.0106 C   0  0  0  0  0
    3.0256    1.4902   -0.6234 C   0  0  0  0  0
    4.7745   -2.3451    0.4209 C   0  0  0  0  0
    5.0443   -3.1687   -0.8453 C   0  0  0  0  0
    6.0115   -2.1618    1.2618 C   0  0  0  0  0
    7.1817   -2.8845    1.3820 C   0  0  0  0  0
    8.0186   -2.3231    2.3111 N   0  0  0  0  0
    7.3755   -1.2743    2.7673 C   0  0  0  0  0
    6.1531   -1.1422    2.1771 N   0  0  0  0  0
    1.9423   -1.7041    1.1870 C   0  0  0  0  0
    0.1107    0.3477   -0.0275 H   0  0  0  0  0
    0.6336    2.0205    0.1856 H   0  0  0  0  0
    0.7087    0.9230    1.5613 H   0  0  0  0  0
    5.8771   -0.2923   -0.9806 H   0  0  0  0  0
    4.9155    1.8886   -1.5709 H   0  0  0  0  0
    2.6242    2.4652   -0.8930 H   0  0  0  0  0
    4.0960   -2.9443    1.0376 H   0  0  0  0  0
    5.8031   -2.7053   -1.4861 H   0  0  0  0  0
    4.1302   -3.2844   -1.4388 H   0  0  0  0  0
    5.4005   -4.1734   -0.5912 H   0  0  0  0  0
    7.4691   -3.7817    0.8485 H   0  0  0  0  0
    7.7383   -0.5828    3.5155 H   0  0  0  0  0
    5.4821   -0.4060    2.3549 H   0  0  0  0  0
    0.9076   -1.3871    1.3373 H   0  0  0  0  0
    2.3742   -1.8800    2.1778 H   0  0  0  0  0
    1.8950   -2.6465    0.6306 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>
DEXMEDETOMIDINE

>  <PubChem CID>
5311068

>  <Formula>
C13H16N2

>  <Molecular Weight>
200.285000

>  <IUPAC Name>
5-[(1S)-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@H](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)/t11-/m0/s1

>  <InChI Key>
CUHVIMMYOGQXCV-NSHDSACASA-N

