
 BDBM50091371

 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.4075    0.3270    0.2839 C   0  0  0  0  0
    0.9363    0.6986    0.8578 C   0  0  0  0  0
    1.4948    1.9871    0.6835 C   0  0  0  0  0
    2.7286    2.2635    1.3051 C   0  0  0  0  0
    3.4118    1.2801    2.0240 C   0  0  0  0  0
    2.8839    0.0006    2.1574 C   0  0  0  0  0
    1.6421   -0.2818    1.5889 C   0  0  0  0  0
    3.6670   -0.8707    2.8604 O   0  0  0  0  0
    3.2272   -2.2280    2.9547 C   0  0  0  0  0
    4.3320   -3.0081    3.6665 C   0  0  0  0  0
    3.9555   -4.4520    3.9888 C   0  0  0  0  0
    3.7230   -5.2999    2.7895 C   0  0  0  0  0
    2.6474   -6.0757    2.4111 C   0  0  0  0  0
    2.8904   -6.7054    1.2197 N   0  0  0  0  0
    4.1019   -6.3389    0.8738 C   0  0  0  0  0
    4.6513   -5.4936    1.7950 N   0  0  0  0  0
    0.7747    3.0690   -0.1180 C   0  0  0  0  0
   -0.0815    3.9552    0.7846 C   0  0  0  0  0
    1.7348    3.9425   -0.8857 N   0  0  0  0  0
    1.5297    3.9176   -2.1048 O   0  0  0  0  0
   -0.3907    0.3966   -0.8071 H   0  0  0  0  0
   -1.1851    0.9824    0.6856 H   0  0  0  0  0
   -0.6856   -0.7010    0.5401 H   0  0  0  0  0
    3.1839    3.2487    1.2267 H   0  0  0  0  0
    4.3722    1.5170    2.4761 H   0  0  0  0  0
    1.1970   -1.2652    1.6998 H   0  0  0  0  0
    3.0663   -2.6430    1.9531 H   0  0  0  0  0
    2.3002   -2.2766    3.5383 H   0  0  0  0  0
    4.5808   -2.4920    4.6032 H   0  0  0  0  0
    5.2479   -2.9688    3.0624 H   0  0  0  0  0
    3.0613   -4.4608    4.6237 H   0  0  0  0  0
    4.7608   -4.9031    4.5820 H   0  0  0  0  0
    1.7114   -6.2175    2.9376 H   0  0  0  0  0
    4.6288   -6.6505   -0.0183 H   0  0  0  0  0
    5.5754   -5.0864    1.7434 H   0  0  0  0  0
    0.1285    2.6024   -0.8710 H   0  0  0  0  0
    0.5241    4.4874    1.5269 H   0  0  0  0  0
   -0.8268    3.3643    1.3268 H   0  0  0  0  0
   -0.6191    4.7084    0.1960 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  2  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
M  END

>  <Chemical Name>
BDBM50091371

>  <PubChem CID>
53694708

>  <Formula>
C15H19N3O2

>  <Molecular Weight>
273.336000

>  <IUPAC Name>
5-[3-[3-methyl-4-(1-nitrosoethyl)phenoxy]propyl]-1H-imidazole

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OCCCC2=CN=CN2)C(C)N=O

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OCCCC2=CN=CN2)C(C)N=O

>  <InChI Std. ID>
InChI=1S/C15H19N3O2/c1-11-8-14(5-6-15(11)12(2)18-19)20-7-3-4-13-9-16-10-17-13/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,16,17)

>  <InChI Key>
BPRVJRFQMRWBKB-UHFFFAOYSA-N

