
 H4 antagonist 48

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.2105    1.3706    3.5596 C   0  0  0  0  0
    0.5660    1.6032    2.1636 N   0  0  0  0  0
    1.3570    2.8403    2.0588 C   0  0  0  0  0
    2.8482    2.5591    2.2906 C   0  0  0  0  0
    3.1354    3.1949    1.0175 N   0  0  0  0  0
    1.7528    3.0885    0.5981 C   0  0  0  0  0
    3.6976    4.4676    1.1235 C   0  0  0  0  0
    3.0141    5.5535    0.8473 N   0  0  0  0  0
    3.6097    6.8254    0.9473 C   0  0  0  0  0
    2.7983    7.8563    0.6486 N   0  0  0  0  0
    3.3286    9.1045    0.7304 C   0  0  0  0  0
    4.6423    9.3710    1.1035 C   0  0  0  0  0
    5.4767    8.3060    1.4150 C   0  0  0  0  0
    4.9334    7.0285    1.3291 C   0  0  0  0  0
    5.6339    5.8717    1.6146 N   0  0  0  0  0
    5.0741    4.6372    1.5317 C   0  0  0  0  0
    5.9681    3.7406    1.8837 N   0  0  0  0  0
    7.1071    4.4636    2.1826 N   0  0  0  0  0
    6.9069    5.7693    2.0216 N   0  0  0  0  0
    5.2776   11.1430    1.1883 Br  0  0  0  0  0
   -0.3460    0.4316    3.6411 H   0  0  0  0  0
   -0.4243    2.1736    3.9489 H   0  0  0  0  0
    1.1000    1.2806    4.1919 H   0  0  0  0  0
   -0.2920    1.6239    1.6111 H   0  0  0  0  0
    0.9536    3.7225    2.5685 H   0  0  0  0  0
    3.1642    1.5097    2.2699 H   0  0  0  0  0
    3.2832    3.0494    3.1670 H   0  0  0  0  0
    1.3155    3.9718    0.1257 H   0  0  0  0  0
    1.6375    2.2407   -0.0891 H   0  0  0  0  0
    2.6383    9.9055    0.4779 H   0  0  0  0  0
    6.5086    8.4671    1.7131 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  1  0  0  0
  2 24  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 20  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
M  END

>  <Chemical Name>
H4 antagonist 48

>  <PubChem CID>
71548412

>  <Formula>
C11H11BrN8

>  <Molecular Weight>
335.169000

>  <IUPAC Name>


>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC1CN(C1)C2=NC3=NC=C(C=C3N4C2=NN=N4)Br

>  <Isomeric SMILES>
CNC1CN(C1)C2=NC3=NC=C(C=C3N4C2=NN=N4)Br

>  <InChI Std. ID>
InChI=1S/C11H11BrN8/c1-13-7-4-19(5-7)10-11-16-17-18-20(11)8-2-6(12)3-14-9(8)15-10/h2-3,7,13H,4-5H2,1H3

>  <InChI Key>
ICGICUHMULRYIQ-UHFFFAOYSA-N

