
 MLS000544661

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.1862   -0.0395    0.4239 C   0  0  0  0  0
    2.6415    0.2017    0.2338 C   0  0  0  0  0
    3.5157   -0.8489    0.2355 N   0  0  0  0  0
    4.9566   -0.7102    0.0516 N   0  0  0  0  0
    5.5966    0.4844   -0.1408 C   0  0  0  0  0
    4.6920    1.5590   -0.1552 C   0  0  0  0  0
    4.9470    2.8854   -0.3930 C   0  0  0  0  0
    3.7409    3.5413   -0.2697 N   0  0  0  0  0
    2.7158    2.6812   -0.0370 N   0  0  0  0  0
    3.2635    1.4553    0.0285 C   0  0  0  0  0
    3.4995    4.9441   -0.3520 C   0  0  0  0  0
    4.5424    5.8503   -0.5895 C   0  0  0  0  0
    4.2681    7.2192   -0.6493 C   0  0  0  0  0
    2.9715    7.6987   -0.4749 C   0  0  0  0  0
    1.9324    6.8010   -0.2388 C   0  0  0  0  0
    2.1925    5.4300   -0.1779 C   0  0  0  0  0
    5.6780    8.4400   -0.9686 Br  0  0  0  0  0
    7.0473    0.4976   -0.3134 C   0  0  0  0  0
    7.8644    1.5276    0.1818 C   0  0  0  0  0
    9.2490    1.5042   -0.0110 C   0  0  0  0  0
    9.8578    0.4451   -0.6752 C   0  0  0  0  0
    9.0742   -0.6038   -1.1477 C   0  0  0  0  0
    7.6876   -0.5745   -0.9674 C   0  0  0  0  0
   10.3058    2.9302    0.6430 Br  0  0  0  0  0
    0.9770   -1.1096    0.5173 H   0  0  0  0  0
    0.6247    0.3465   -0.4322 H   0  0  0  0  0
    0.8366    0.4613    1.3315 H   0  0  0  0  0
    5.8581    3.4112   -0.6279 H   0  0  0  0  0
    5.5677    5.5246   -0.7287 H   0  0  0  0  0
    2.7613    8.7639   -0.5198 H   0  0  0  0  0
    0.9176    7.1670   -0.0998 H   0  0  0  0  0
    1.3616    4.7514    0.0114 H   0  0  0  0  0
    7.4311    2.3488    0.7464 H   0  0  0  0  0
   10.9341    0.4205   -0.8203 H   0  0  0  0  0
    9.5370   -1.4465   -1.6538 H   0  0  0  0  0
    7.0974   -1.4107   -1.3447 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 32  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 34  1  0  0  0
 22 23  2  0  0  0
 22 35  1  0  0  0
 23 36  1  0  0  0
M  END

>  <Chemical Name>
MLS000544661

>  <PubChem CID>
1214669

>  <Formula>
C18H12Br2N4

>  <Molecular Weight>
444.130000

>  <IUPAC Name>
2,4-bis(3-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NN=C(C2=CN(N=C12)C3=CC(=CC=C3)Br)C4=CC(=CC=C4)Br

>  <Isomeric SMILES>
CC1=NN=C(C2=CN(N=C12)C3=CC(=CC=C3)Br)C4=CC(=CC=C4)Br

>  <InChI Std. ID>
InChI=1S/C18H12Br2N4/c1-11-17-16(10-24(23-17)15-7-3-6-14(20)9-15)18(22-21-11)12-4-2-5-13(19)8-12/h2-10H,1H3

>  <InChI Key>
AECFCCDRHPPLMX-UHFFFAOYSA-N

