
 CHEMBL2004017

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.3930   -0.1759    0.4727 C   0  0  0  0  0
    0.2148    1.1659   -0.3027 C   0  0  0  0  0
   -0.6530    0.7425   -1.4492 C   0  0  0  0  0
   -1.3640    0.3899   -2.2994 N   0  0  0  0  0
   -0.5910    2.2401    0.4828 C   0  0  0  0  0
   -0.7524    2.1940    1.8789 C   0  0  0  0  0
   -1.5012    3.1614    2.5567 C   0  0  0  0  0
   -2.1146    4.1926    1.8532 C   0  0  0  0  0
   -1.9590    4.2730    0.4740 C   0  0  0  0  0
   -1.1936    3.3185   -0.2027 C   0  0  0  0  0
    1.6074    1.7312   -0.7272 C   0  0  0  0  0
    2.1370    1.9309   -1.9527 C   0  0  0  0  0
    3.4865    2.5331   -2.0462 C   0  0  0  0  0
    4.2098    2.9533   -1.0660 N   0  0  0  0  0
    3.6835    2.7915    0.1789 N   0  0  0  0  0
    2.4954    2.1192    0.4426 C   0  0  0  0  0
    2.1713    1.8296    1.5938 O   0  0  0  0  0
    4.4903    3.3052    1.2912 C   0  0  0  0  0
    4.0264    4.6743    1.7570 C   0  0  0  0  0
    3.0996    4.7200    2.8169 C   0  0  0  0  0
    2.6126    5.9313    3.2925 C   0  0  0  0  0
    3.0403    7.1213    2.7145 C   0  0  0  0  0
    3.9557    7.1180    1.6527 C   0  0  0  0  0
    4.3651    8.3355    1.0837 C   0  0  0  0  0
    5.2716    8.3660    0.0265 C   0  0  0  0  0
    5.7794    7.1767   -0.4760 C   0  0  0  0  0
    5.3801    5.9572    0.0786 C   0  0  0  0  0
    4.4633    5.8893    1.1539 C   0  0  0  0  0
    1.4137    1.5642   -3.6335 Br  0  0  0  0  0
    0.9742   -0.0994    1.3933 H   0  0  0  0  0
    0.8937   -0.9251   -0.1548 H   0  0  0  0  0
   -0.5814   -0.5958    0.7579 H   0  0  0  0  0
   -0.2814    1.4173    2.4782 H   0  0  0  0  0
   -1.6037    3.1060    3.6376 H   0  0  0  0  0
   -2.7093    4.9340    2.3802 H   0  0  0  0  0
   -2.4403    5.0761   -0.0797 H   0  0  0  0  0
   -1.1009    3.4213   -1.2833 H   0  0  0  0  0
    3.9042    2.6439   -3.0627 H   0  0  0  0  0
    5.5466    3.3246    0.9979 H   0  0  0  0  0
    4.4410    2.5953    2.1262 H   0  0  0  0  0
    2.7439    3.7977    3.2744 H   0  0  0  0  0
    1.8962    5.9468    4.1092 H   0  0  0  0  0
    2.6462    8.0592    3.0996 H   0  0  0  0  0
    3.9754    9.2779    1.4630 H   0  0  0  0  0
    5.5766    9.3165   -0.4026 H   0  0  0  0  0
    6.4855    7.1907   -1.3021 H   0  0  0  0  0
    5.7980    5.0523   -0.3548 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 11  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  3  4  3  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
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 11 12  2  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
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 18 40  1  0  0  0
 19 20  2  0  0  0
 19 28  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
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 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2004017

>  <PubChem CID>
53364422

>  <Formula>
C24H18BrN3O

>  <Molecular Weight>
444.332000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C#N)(C1=CC=CC=C1)C2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)Br

>  <Isomeric SMILES>
CC(C#N)(C1=CC=CC=C1)C2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)Br

>  <InChI Std. ID>
InChI=1S/C24H18BrN3O/c1-24(16-26,19-11-3-2-4-12-19)22-21(25)14-27-28(23(22)29)15-18-10-7-9-17-8-5-6-13-20(17)18/h2-14H,15H2,1H3

>  <InChI Key>
FFSZCHJLBICXRJ-UHFFFAOYSA-N

