
 oxymetazoline

 43 44  0  0  0  0  0  0  0  0999 V2000
    1.1110    0.3059    0.4482 C   0  0  0  0  0
    2.6067    0.1806    0.2954 C   0  0  0  0  0
    3.3714    1.3627    0.2872 C   0  0  0  0  0
    4.7684    1.3665    0.1356 C   0  0  0  0  0
    5.3825    0.1049    0.0159 C   0  0  0  0  0
    4.6516   -1.1090   -0.0094 C   0  0  0  0  0
    3.2423   -1.0704    0.1408 C   0  0  0  0  0
    2.4020   -2.3349    0.0453 C   0  0  0  0  0
    2.0158   -2.6917   -1.3780 C   0  0  0  0  0
    0.8966   -3.3249   -1.6334 N   0  0  0  0  0
    0.9055   -3.4949   -3.1163 C   0  0  0  0  0
    2.0039   -2.5725   -3.6502 C   0  0  0  0  0
    2.8057   -2.3919   -2.4648 N   0  0  0  0  0
    5.3926   -2.4129   -0.1995 C   0  0  0  0  0
    6.7486    0.0660   -0.1006 O   0  0  0  0  0
    5.5648    2.6926    0.0999 C   0  0  0  0  0
    6.3054    2.8433   -1.2486 C   0  0  0  0  0
    4.6744    3.9560    0.2419 C   0  0  0  0  0
    6.5822    2.7529    1.2612 C   0  0  0  0  0
    0.7667   -0.2486    1.3274 H   0  0  0  0  0
    0.6040   -0.0648   -0.4482 H   0  0  0  0  0
    0.8037    1.3480    0.5919 H   0  0  0  0  0
    2.8317    2.2995    0.4009 H   0  0  0  0  0
    1.4860   -2.2423    0.6389 H   0  0  0  0  0
    2.9208   -3.1882    0.4944 H   0  0  0  0  0
    1.1218   -4.5415   -3.3495 H   0  0  0  0  0
   -0.0700   -3.2362   -3.5394 H   0  0  0  0  0
    1.5877   -1.6122   -3.9729 H   0  0  0  0  0
    2.5684   -3.0208   -4.4724 H   0  0  0  0  0
    3.3658   -1.5473   -2.4043 H   0  0  0  0  0
    4.7556   -3.2399   -0.5155 H   0  0  0  0  0
    5.8843   -2.6992    0.7357 H   0  0  0  0  0
    6.1466   -2.3116   -0.9881 H   0  0  0  0  0
    7.0732   -0.7674    0.2722 H   0  0  0  0  0
    7.0697    2.0770   -1.4038 H   0  0  0  0  0
    6.8178    3.8108   -1.3102 H   0  0  0  0  0
    5.6053    2.7847   -2.0906 H   0  0  0  0  0
    4.1536    3.9753    1.2061 H   0  0  0  0  0
    3.9258    4.0154   -0.5565 H   0  0  0  0  0
    5.2739    4.8720    0.1841 H   0  0  0  0  0
    6.0844    2.6122    2.2277 H   0  0  0  0  0
    7.0912    3.7240    1.2870 H   0  0  0  0  0
    7.3660    1.9954    1.1819 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
M  END

>  <Chemical Name>
oxymetazoline

>  <PubChem CID>
4636

>  <Formula>
C16H24N2O

>  <Molecular Weight>
260.381000

>  <IUPAC Name>
6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)

>  <InChI Key>
WYWIFABBXFUGLM-UHFFFAOYSA-N

