
 CHEMBL1973528

 51 54  0  0  0  0  0  0  0  0999 V2000
   10.7636    7.3460    3.5602 C   0  0  0  0  0
   11.7397    6.2211    3.8710 C   0  0  0  0  0
   11.0838    4.9540    3.9448 O   0  0  0  0  0
   10.6418    4.3870    2.7831 C   0  0  0  0  0
    9.6680    3.4016    2.9432 C   0  0  0  0  0
    9.0989    2.7743    1.8319 C   0  0  0  0  0
    9.4943    3.1237    0.5297 C   0  0  0  0  0
   10.5024    4.0893    0.3835 C   0  0  0  0  0
   11.0765    4.7078    1.5001 C   0  0  0  0  0
    8.8247    2.4395   -0.6603 C   0  0  0  0  0
    8.6664    3.3022   -1.8523 C   0  0  0  0  0
    8.5387    3.9708   -2.7978 N   0  0  0  0  0
    9.4730    1.1134   -1.0169 C   0  0  0  0  0
   10.6172    0.9083   -1.6843 C   0  0  0  0  0
   11.0330   -0.4759   -1.9551 C   0  0  0  0  0
   10.3798   -1.5353   -1.6162 N   0  0  0  0  0
    9.2078   -1.3397   -0.9249 N   0  0  0  0  0
    8.7024   -0.0922   -0.5805 C   0  0  0  0  0
    7.6537    0.0591    0.0453 O   0  0  0  0  0
    8.4902   -2.5497   -0.5184 C   0  0  0  0  0
    8.9619   -3.0936    0.8174 C   0  0  0  0  0
    8.3559   -2.5758    1.9791 C   0  0  0  0  0
    8.7214   -3.0284    3.2408 C   0  0  0  0  0
    9.6988   -4.0095    3.3650 C   0  0  0  0  0
   10.3304   -4.5450    2.2336 C   0  0  0  0  0
   11.3121   -5.5378    2.3896 C   0  0  0  0  0
   11.9602   -6.0879    1.2862 C   0  0  0  0  0
   11.6396   -5.6446    0.0113 C   0  0  0  0  0
   10.6661   -4.6563   -0.1600 C   0  0  0  0  0
    9.9780   -4.0857    0.9371 C   0  0  0  0  0
   11.6690    2.1242   -2.2846 Cl  0  0  0  0  0
   11.2628    8.3173    3.6189 H   0  0  0  0  0
    9.9261    7.3343    4.2653 H   0  0  0  0  0
   10.3357    7.2438    2.5583 H   0  0  0  0  0
   12.1641    6.4033    4.8649 H   0  0  0  0  0
   12.5904    6.2022    3.1817 H   0  0  0  0  0
    9.3333    3.1341    3.9430 H   0  0  0  0  0
    8.3270    2.0226    1.9965 H   0  0  0  0  0
   10.8538    4.3962   -0.5999 H   0  0  0  0  0
   11.8547    5.4434    1.3271 H   0  0  0  0  0
    7.7825    2.2780   -0.3510 H   0  0  0  0  0
   11.9824   -0.6019   -2.5023 H   0  0  0  0  0
    8.5755   -3.2962   -1.3153 H   0  0  0  0  0
    7.4167   -2.3290   -0.4574 H   0  0  0  0  0
    7.5842   -1.8113    1.9006 H   0  0  0  0  0
    8.2423   -2.6199    4.1265 H   0  0  0  0  0
    9.9676   -4.3548    4.3611 H   0  0  0  0  0
   11.5807   -5.8937    3.3821 H   0  0  0  0  0
   12.7155   -6.8565    1.4248 H   0  0  0  0  0
   12.1454   -6.0626   -0.8551 H   0  0  0  0  0
   10.4618   -4.3311   -1.1768 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  3  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
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 17 20  1  0  0  0
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 24 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1973528

>  <PubChem CID>
53239834

>  <Formula>
C25H20ClN3O2

>  <Molecular Weight>
429.904000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)C(C#N)C2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)Cl

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)C(C#N)C2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)Cl

>  <InChI Std. ID>
InChI=1S/C25H20ClN3O2/c1-2-31-20-12-10-18(11-13-20)22(14-27)24-23(26)15-28-29(25(24)30)16-19-8-5-7-17-6-3-4-9-21(17)19/h3-13,15,22H,2,16H2,1H3

>  <InChI Key>
AIMPCQFBZKQXCV-UHFFFAOYSA-N

