
 BDBM50070217

 40 41  0  0  0  0  0  0  0  0999 V2000
   12.3791    6.9992    0.6052 C   0  0  0  0  0
   11.7141    5.8182    1.0400 O   0  0  0  0  0
   10.3762    5.7369    0.7538 C   0  0  0  0  0
    9.5797    4.9249    1.5746 C   0  0  0  0  0
    8.2050    4.7883    1.3355 C   0  0  0  0  0
    7.6072    5.4455    0.2537 C   0  0  0  0  0
    8.4113    6.2339   -0.5784 C   0  0  0  0  0
    9.7794    6.3809   -0.3316 C   0  0  0  0  0
    6.1279    5.3023   -0.0319 C   0  0  0  0  0
    5.2278    6.2250    0.8004 C   0  0  0  0  0
    5.3257    7.7064    0.4088 C   0  0  0  0  0
    5.9963    8.1222   -0.5340 O   0  0  0  0  0
    4.6280    8.5728    1.2364 N   0  0  0  0  0
    4.6778   10.0118    1.0407 C   0  0  0  0  0
    3.8794   10.5124   -0.1682 C   0  0  0  0  0
    2.4099   10.3424    0.0058 C   0  0  0  0  0
    1.5493    9.3366   -0.3782 C   0  0  0  0  0
    0.2639    9.6244   -0.0013 N   0  0  0  0  0
    0.3269   10.7949    0.5882 C   0  0  0  0  0
    1.6054   11.2735    0.6153 N   0  0  0  0  0
    3.7941    5.8165    0.5765 N   0  0  0  0  0
    3.2480    5.4497    1.6232 O   0  0  0  0  0
   10.3201    3.9862    3.0530 Br  0  0  0  0  0
   11.8515    7.8987    0.9408 H   0  0  0  0  0
   12.5122    7.0026   -0.4813 H   0  0  0  0  0
   13.3753    7.0074    1.0582 H   0  0  0  0  0
    7.6065    4.1557    1.9874 H   0  0  0  0  0
    7.9770    6.7494   -1.4351 H   0  0  0  0  0
   10.3533    6.9925   -1.0201 H   0  0  0  0  0
    5.8565    4.2525    0.1526 H   0  0  0  0  0
    5.9509    5.4558   -1.1054 H   0  0  0  0  0
    5.4588    6.1314    1.8690 H   0  0  0  0  0
    3.8750    8.1969    1.8045 H   0  0  0  0  0
    5.7296   10.2933    0.9162 H   0  0  0  0  0
    4.3157   10.4718    1.9668 H   0  0  0  0  0
    4.1981    9.9966   -1.0815 H   0  0  0  0  0
    4.1009   11.5767   -0.3182 H   0  0  0  0  0
    1.7878    8.4222   -0.9071 H   0  0  0  0  0
   -0.5084   11.3401    1.0069 H   0  0  0  0  0
    1.8941   12.1593    1.0071 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
M  END

>  <Chemical Name>
BDBM50070217

>  <PubChem CID>
53637393

>  <Formula>
C15H17BrN4O3

>  <Molecular Weight>
381.230000

>  <IUPAC Name>
3-(3-bromo-4-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrosopropanamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CC(C(=O)NCCC2=CN=CN2)N=O)Br

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CC(C(=O)NCCC2=CN=CN2)N=O)Br

>  <InChI Std. ID>
InChI=1S/C15H17BrN4O3/c1-23-14-3-2-10(6-12(14)16)7-13(20-22)15(21)18-5-4-11-8-17-9-19-11/h2-3,6,8-9,13H,4-5,7H2,1H3,(H,17,19)(H,18,21)

>  <InChI Key>
ADPGWZRMOCDDKN-UHFFFAOYSA-N

