
 BDBM50091375

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.1346   -0.0059   -0.3014 C   0  0  0  0  0
    2.6259   -0.1572   -0.1894 C   0  0  0  0  0
    3.4472    0.9504    0.0636 C   0  0  0  0  0
    4.8208    0.7791    0.2388 C   0  0  0  0  0
    5.3905   -0.4897    0.1156 C   0  0  0  0  0
    4.5963   -1.6151   -0.1545 C   0  0  0  0  0
    3.2105   -1.4307   -0.3021 C   0  0  0  0  0
    5.2602   -2.9727   -0.3063 C   0  0  0  0  0
    4.4842   -4.1306    0.3224 C   0  0  0  0  0
    5.4830   -3.2672   -1.7642 N   0  0  0  0  0
    6.6841   -3.3537   -2.0472 O   0  0  0  0  0
    2.8437    2.1734    0.1985 O   0  0  0  0  0
    3.4030    3.2124   -0.6147 C   0  0  0  0  0
    2.9089    3.1106   -2.0580 C   0  0  0  0  0
    3.4885    4.2316   -2.9176 C   0  0  0  0  0
    2.9840    4.1727   -4.3145 C   0  0  0  0  0
    1.9433    4.8189   -4.9468 C   0  0  0  0  0
    1.8650    4.4493   -6.2643 N   0  0  0  0  0
    2.8393    3.5882   -6.4415 C   0  0  0  0  0
    3.5452    3.3857   -5.2902 N   0  0  0  0  0
    0.8769    0.8330   -0.9544 H   0  0  0  0  0
    0.7007    0.1590    0.6889 H   0  0  0  0  0
    0.6752   -0.9014   -0.7319 H   0  0  0  0  0
    5.4603    1.6172    0.4940 H   0  0  0  0  0
    6.4677   -0.5933    0.2384 H   0  0  0  0  0
    2.5679   -2.2823   -0.5167 H   0  0  0  0  0
    6.2433   -2.9407    0.1822 H   0  0  0  0  0
    3.5358   -4.3275   -0.1900 H   0  0  0  0  0
    4.2637   -3.9282    1.3761 H   0  0  0  0  0
    5.0690   -5.0567    0.2751 H   0  0  0  0  0
    4.4967    3.2407   -0.5668 H   0  0  0  0  0
    3.0554    4.1586   -0.1840 H   0  0  0  0  0
    1.8117    3.1423   -2.0681 H   0  0  0  0  0
    3.1796    2.1350   -2.4804 H   0  0  0  0  0
    4.5838    4.1706   -2.9203 H   0  0  0  0  0
    3.2294    5.2048   -2.4821 H   0  0  0  0  0
    1.2475    5.5323   -4.5235 H   0  0  0  0  0
    3.0799    3.0849   -7.3680 H   0  0  0  0  0
    4.3360    2.7651   -5.1843 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 12  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 10  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
BDBM50091375

>  <PubChem CID>
53656445

>  <Formula>
C15H19N3O2

>  <Molecular Weight>
273.336000

>  <IUPAC Name>
5-[3-[2-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)C(C)N=O)OCCCC2=CN=CN2

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

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

>  <InChI Key>
AQFSNVFVOINZHQ-UHFFFAOYSA-N

