
 Gabazine

 40 40  0  0  0  0  0  0  0  0999 V2000
    2.6716   -0.4887    0.4852 C   0  0  0  0  0
    2.1358    0.7155    0.0649 O   0  0  0  0  0
    2.7816    1.9064   -0.0672 C   0  0  0  0  0
    2.0083    3.0659   -0.1545 C   0  0  0  0  0
    2.6073    4.3213   -0.2777 C   0  0  0  0  0
    4.0135    4.4482   -0.3268 C   0  0  0  0  0
    4.7900    3.2731   -0.2593 C   0  0  0  0  0
    4.1851    2.0177   -0.1299 C   0  0  0  0  0
    4.6952    5.7811   -0.4474 C   0  0  0  0  0
    6.0559    5.8282   -0.5396 N   0  0  0  0  0
    6.7397    6.9745   -0.6470 N   0  0  0  0  0
    6.0727    8.1758   -0.6782 C   0  0  0  0  0
    6.7160    9.2822   -0.8088 N   0  0  0  0  0
    4.6803    8.1891   -0.5798 C   0  0  0  0  0
    3.9862    6.9929   -0.4645 C   0  0  0  0  0
    8.2071    6.8988   -0.7616 C   0  0  0  0  0
    8.9199    7.5375    0.4446 C   0  0  0  0  0
   10.4434    7.4387    0.2923 C   0  0  0  0  0
   11.1532    8.1017    1.4442 C   0  0  0  0  0
   11.8893    9.0530    1.2355 O   0  0  0  0  0
   10.9947    7.6506    2.7068 O   0  0  0  0  0
    0.0364   -4.0525    2.3866 Br  0  0  0  0  0
    2.0581   -0.8714    1.3271 H   0  0  0  0  0
    3.7098   -0.4088    0.8582 H   0  0  0  0  0
    2.6265   -1.2232   -0.3446 H   0  0  0  0  0
    0.9281    2.9944   -0.1163 H   0  0  0  0  0
    1.9550    5.1759   -0.3328 H   0  0  0  0  0
    5.8704    3.3227   -0.3023 H   0  0  0  0  0
    4.8228    1.1477   -0.0889 H   0  0  0  0  0
    6.2353   10.1943   -0.8369 H   0  0  0  0  0
    4.1310    9.1230   -0.5988 H   0  0  0  0  0
    2.9131    7.0386   -0.3912 H   0  0  0  0  0
    8.5269    7.3873   -1.7081 H   0  0  0  0  0
    8.5192    5.8312   -0.8111 H   0  0  0  0  0
    8.5949    7.0176    1.3715 H   0  0  0  0  0
    8.6541    8.6096    0.5344 H   0  0  0  0  0
   10.7428    7.9393   -0.6555 H   0  0  0  0  0
   10.7545    6.3733    0.2398 H   0  0  0  0  0
   10.4340    6.8881    2.9044 H   0  0  0  0  0
    0.3479   -3.3156    1.0839 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  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 26  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  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
Gabazine

>  <PubChem CID>
107895

>  <Formula>
C15H18BrN3O3

>  <Molecular Weight>
368.231000

>  <IUPAC Name>
4-[6-imino-3-(4-methoxyphenyl)pyridazin-1-yl]butanoic acid;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O.Br

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O.Br

>  <InChI Std. ID>
InChI=1S/C15H17N3O3.BrH/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20;/h4-9,16H,2-3,10H2,1H3,(H,19,20);1H

>  <InChI Key>
GFZHNFOGCMEYTA-UHFFFAOYSA-N

