
 CHEMBL1979108

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.1575   -0.6653    4.2237 C   0  0  0  0  0
    0.1724   -0.1925    3.3692 C   0  0  0  0  0
   -0.2105   -0.9504    2.2592 C   0  0  0  0  0
    0.3794   -2.2034    1.9678 C   0  0  0  0  0
    1.3860   -2.6676    2.8545 C   0  0  0  0  0
    1.7593   -1.8952    3.9671 C   0  0  0  0  0
    2.0066   -3.9043    2.6281 C   0  0  0  0  0
    1.6532   -4.6930    1.5389 C   0  0  0  0  0
    0.6702   -4.2543    0.6609 C   0  0  0  0  0
    0.0215   -3.0190    0.8546 C   0  0  0  0  0
   -1.0925   -2.6555   -0.1134 C   0  0  0  0  0
   -2.3973   -3.1187    0.3690 N   0  0  0  0  0
   -2.8094   -4.4161    0.0875 C   0  0  0  0  0
   -2.1759   -5.1688   -0.6508 O   0  0  0  0  0
   -4.0659   -4.9118    0.7404 C   0  0  0  0  0
   -4.6491   -4.0895    1.6256 C   0  0  0  0  0
   -4.0981   -2.7386    1.8113 C   0  0  0  0  0
   -3.0567   -2.2658    1.2187 N   0  0  0  0  0
   -6.0115   -4.4423    2.6026 Cl  0  0  0  0  0
   -4.4497   -6.3468    0.3880 C   0  0  0  0  0
   -4.3562   -7.2112    1.5898 C   0  0  0  0  0
   -4.2485   -7.8911    2.5281 N   0  0  0  0  0
   -5.7469   -6.4832   -0.4141 C   0  0  0  0  0
   -6.9787   -6.7292    0.2135 C   0  0  0  0  0
   -8.1762   -6.8383   -0.4937 C   0  0  0  0  0
   -8.1764   -6.7321   -1.8765 C   0  0  0  0  0
   -6.9735   -6.5128   -2.5389 C   0  0  0  0  0
   -5.7750   -6.3819   -1.8198 C   0  0  0  0  0
   -4.3554   -6.1181   -2.7673 Cl  0  0  0  0  0
   -7.0458   -6.8889    1.5402 F   0  0  0  0  0
    1.4568   -0.0822    5.0901 H   0  0  0  0  0
   -0.3055    0.7641    3.5628 H   0  0  0  0  0
   -0.9938   -0.5426    1.6257 H   0  0  0  0  0
    2.5271   -2.2519    4.6504 H   0  0  0  0  0
    2.7732   -4.2689    3.3084 H   0  0  0  0  0
    2.1357   -5.6536    1.3801 H   0  0  0  0  0
    0.3946   -4.8934   -0.1772 H   0  0  0  0  0
   -0.8909   -3.1044   -1.0943 H   0  0  0  0  0
   -1.1358   -1.5758   -0.2939 H   0  0  0  0  0
   -4.6337   -2.0848    2.5201 H   0  0  0  0  0
   -3.6758   -6.7932   -0.2478 H   0  0  0  0  0
   -9.1007   -7.0177    0.0487 H   0  0  0  0  0
   -9.1032   -6.8299   -2.4363 H   0  0  0  0  0
   -6.9710   -6.4487   -3.6258 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
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 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
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 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 30  1  0  0  0
 25 26  2  0  0  0
 25 42  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 44  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1979108

>  <PubChem CID>
53346542

>  <Formula>
C23H14Cl2FN3O

>  <Molecular Weight>
438.283000

>  <IUPAC Name>
2-(2-chloro-6-fluorophenyl)-2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]acetonitrile

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Cl)C(C#N)C4=C(C=CC=C4Cl)F

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Cl)C(C#N)C4=C(C=CC=C4Cl)F

>  <InChI Std. ID>
InChI=1S/C23H14Cl2FN3O/c24-18-9-4-10-20(26)21(18)17(11-27)22-19(25)12-28-29(23(22)30)13-15-7-3-6-14-5-1-2-8-16(14)15/h1-10,12,17H,13H2

>  <InChI Key>
BKRQCXBJBFEUEJ-UHFFFAOYSA-N

