
 CHEMBL1990398

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.0917   -0.6651    4.1578 C   0  0  0  0  0
    0.1048   -0.1974    3.3025 C   0  0  0  0  0
   -0.2811   -0.9621    2.1981 C   0  0  0  0  0
    0.3085   -2.2165    1.9126 C   0  0  0  0  0
    1.3161   -2.6761    2.8009 C   0  0  0  0  0
    1.6919   -1.8970    3.9081 C   0  0  0  0  0
    1.9357   -3.9144    2.5811 C   0  0  0  0  0
    1.5806   -4.7091    1.4968 C   0  0  0  0  0
    0.5976   -4.2745    0.6165 C   0  0  0  0  0
   -0.0495   -3.0370    0.8029 C   0  0  0  0  0
   -1.1581   -2.6741   -0.1717 C   0  0  0  0  0
   -2.4647   -3.1384    0.3032 N   0  0  0  0  0
   -2.8783   -4.4338    0.0133 C   0  0  0  0  0
   -2.2602   -5.1758   -0.7480 O   0  0  0  0  0
   -4.1169   -4.9392    0.6909 C   0  0  0  0  0
   -4.7345   -4.1000    1.5354 C   0  0  0  0  0
   -4.2051   -2.7373    1.6936 C   0  0  0  0  0
   -3.1481   -2.2725    1.1212 N   0  0  0  0  0
   -6.1158   -4.4504    2.4873 Cl  0  0  0  0  0
   -4.4605   -6.3935    0.3916 C   0  0  0  0  0
   -4.4616   -7.2036    1.6309 C   0  0  0  0  0
   -4.4266   -7.8438    2.6043 N   0  0  0  0  0
   -5.6821   -6.5737   -0.4963 C   0  0  0  0  0
   -5.5330   -6.5387   -1.8885 C   0  0  0  0  0
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   -7.2026   -6.8696    1.3047 F   0  0  0  0  0
   -4.3184   -6.3586   -2.4230 F   0  0  0  0  0
    1.3935   -0.0764    5.0196 H   0  0  0  0  0
   -0.3721    0.7607    3.4911 H   0  0  0  0  0
   -1.0662   -0.5584    1.5641 H   0  0  0  0  0
    2.4610   -2.2498    4.5922 H   0  0  0  0  0
    2.7032   -4.2751    3.2625 H   0  0  0  0  0
    2.0633   -5.6704    1.3429 H   0  0  0  0  0
    0.3222   -4.9171   -0.2189 H   0  0  0  0  0
   -0.9493   -3.1234   -1.1509 H   0  0  0  0  0
   -1.2005   -1.5946   -0.3530 H   0  0  0  0  0
   -4.7675   -2.0692    2.3674 H   0  0  0  0  0
   -3.6372   -6.8554   -0.1707 H   0  0  0  0  0
   -6.4441   -6.6850   -3.8299 H   0  0  0  0  0
   -8.7382   -7.0278   -2.9105 H   0  0  0  0  0
   -9.0578   -7.0948   -0.4384 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
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 12 18  1  0  0  0
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 15 16  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
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 25 26  2  0  0  0
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 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>
CHEMBL1990398

>  <PubChem CID>
53356625

>  <Formula>
C23H14ClF2N3O

>  <Molecular Weight>
421.832000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Cl)C(C#N)C4=C(C=CC=C4F)F

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Cl)C(C#N)C4=C(C=CC=C4F)F

>  <InChI Std. ID>
InChI=1S/C23H14ClF2N3O/c24-18-12-28-29(13-15-7-3-6-14-5-1-2-8-16(14)15)23(30)21(18)17(11-27)22-19(25)9-4-10-20(22)26/h1-10,12,17H,13H2

>  <InChI Key>
BKLPNXRTAHEJNF-UHFFFAOYSA-N

