
 CHEMBL1992767

 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.0451    0.5540    4.8029 C   0  0  0  0  0
   -1.4230    0.6595    3.4720 C   0  0  0  0  0
   -1.2820   -0.4370    2.6165 C   0  0  0  0  0
   -0.7525   -1.6699    3.0644 C   0  0  0  0  0
   -0.3862   -1.7610    4.4336 C   0  0  0  0  0
   -0.5347   -0.6506    5.2806 C   0  0  0  0  0
    0.1285   -2.9598    4.9467 C   0  0  0  0  0
    0.2955   -4.0720    4.1302 C   0  0  0  0  0
   -0.0416   -3.9947    2.7847 C   0  0  0  0  0
   -0.5601   -2.8078    2.2296 C   0  0  0  0  0
   -0.8840   -2.8104    0.7470 C   0  0  0  0  0
   -2.2560   -3.2329    0.4567 N   0  0  0  0  0
   -2.5470   -4.5836    0.3374 C   0  0  0  0  0
   -1.6952   -5.4643    0.4536 O   0  0  0  0  0
   -3.9638   -4.9719    0.0300 C   0  0  0  0  0
   -4.8582   -3.9856   -0.1535 C   0  0  0  0  0
   -4.3798   -2.5959   -0.0007 C   0  0  0  0  0
   -3.1747   -2.2304    0.2798 N   0  0  0  0  0
   -6.6534   -4.1533   -0.6214 Br  0  0  0  0  0
   -4.1733   -6.4810   -0.0307 C   0  0  0  0  0
   -5.4169   -6.9256    0.6412 C   0  0  0  0  0
   -6.3877   -7.2787    1.1724 N   0  0  0  0  0
   -4.0048   -7.0348   -1.4484 C   0  0  0  0  0
   -2.7285   -7.4470   -1.8772 C   0  0  0  0  0
   -2.5215   -7.9349   -3.1682 C   0  0  0  0  0
   -3.5872   -8.0172   -4.0602 C   0  0  0  0  0
   -4.8632   -7.6135   -3.6599 C   0  0  0  0  0
   -5.0705   -7.1253   -2.3612 C   0  0  0  0  0
   -5.9598   -7.6941   -4.5809 C   0  0  0  0  0
   -6.8443   -7.7515   -5.3287 N   0  0  0  0  0
   -1.1497    1.4043    5.4711 H   0  0  0  0  0
   -1.8294    1.5936    3.0932 H   0  0  0  0  0
   -1.6036   -0.3095    1.5860 H   0  0  0  0  0
   -0.2483   -0.7164    6.3283 H   0  0  0  0  0
    0.4053   -3.0369    5.9960 H   0  0  0  0  0
    0.6927   -4.9966    4.5403 H   0  0  0  0  0
    0.1063   -4.8743    2.1600 H   0  0  0  0  0
   -0.1922   -3.4860    0.2269 H   0  0  0  0  0
   -0.7063   -1.8277    0.2960 H   0  0  0  0  0
   -5.1340   -1.8035   -0.1454 H   0  0  0  0  0
   -3.4046   -6.9739    0.5822 H   0  0  0  0  0
   -1.8731   -7.3943   -1.2026 H   0  0  0  0  0
   -1.5266   -8.2496   -3.4760 H   0  0  0  0  0
   -3.4158   -8.3982   -5.0655 H   0  0  0  0  0
   -6.0781   -6.8285   -2.0722 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  3  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 45  1  0  0  0
 29 30  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1992767

>  <PubChem CID>
53384717

>  <Formula>
C24H15BrN4O

>  <Molecular Weight>
455.315000

>  <IUPAC Name>
3-[[5-bromo-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-cyanomethyl]benzonitrile

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Br)C(C#N)C4=CC=CC(=C4)C#N

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Br)C(C#N)C4=CC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C24H15BrN4O/c25-22-14-28-29(15-19-9-4-7-17-6-1-2-10-20(17)19)24(30)23(22)21(13-27)18-8-3-5-16(11-18)12-26/h1-11,14,21H,15H2

>  <InChI Key>
DHGDPGJTVBAFBB-UHFFFAOYSA-N

