
 CHEMBL1985996

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.4094   -1.1327    0.6927 C   0  0  0  0  0
    2.7644   -0.3502   -0.5667 C   0  0  0  0  0
    3.0958    1.0978   -0.2799 C   0  0  0  0  0
    2.1784    2.0511   -0.0242 C   0  0  0  0  0
    2.7089    3.4051    0.2471 C   0  0  0  0  0
    3.9518    3.7457    0.2815 N   0  0  0  0  0
    4.8806    2.7669    0.0195 N   0  0  0  0  0
    4.5568    1.4502   -0.2799 C   0  0  0  0  0
    5.3938    0.5793   -0.5126 O   0  0  0  0  0
    6.2857    3.1616    0.1262 C   0  0  0  0  0
    6.8425    3.8044   -1.1313 C   0  0  0  0  0
    7.4403    2.9577   -2.0849 C   0  0  0  0  0
    8.0271    3.4759   -3.2341 C   0  0  0  0  0
    8.0209    4.8494   -3.4549 C   0  0  0  0  0
    7.4175    5.7231   -2.5393 C   0  0  0  0  0
    7.4214    7.1063   -2.7886 C   0  0  0  0  0
    6.8260    7.9989   -1.9000 C   0  0  0  0  0
    6.2159    7.5176   -0.7509 C   0  0  0  0  0
    6.2080    6.1451   -0.4875 C   0  0  0  0  0
    6.8085    5.2106   -1.3635 C   0  0  0  0  0
    0.6750    1.8671    0.0663 C   0  0  0  0  0
    0.2902    2.0409    1.4900 C   0  0  0  0  0
   -0.0056    2.1714    2.6057 N   0  0  0  0  0
   -0.1398    2.7155   -0.9163 C   0  0  0  0  0
   -1.4234    3.1922   -0.5856 C   0  0  0  0  0
   -2.1905    3.9026   -1.5121 C   0  0  0  0  0
   -1.6983    4.1394   -2.7910 C   0  0  0  0  0
   -0.4418    3.6600   -3.1477 C   0  0  0  0  0
    0.3266    2.9457   -2.2247 C   0  0  0  0  0
    2.2776   -2.1925    0.4520 H   0  0  0  0  0
    1.4722   -0.7814    1.1355 H   0  0  0  0  0
    3.1938   -1.0499    1.4517 H   0  0  0  0  0
    1.9362   -0.4094   -1.2831 H   0  0  0  0  0
    3.5984   -0.8556   -1.0667 H   0  0  0  0  0
    1.9599    4.1901    0.4471 H   0  0  0  0  0
    6.8917    2.2802    0.3732 H   0  0  0  0  0
    6.3996    3.8219    0.9933 H   0  0  0  0  0
    7.4605    1.8805   -1.9230 H   0  0  0  0  0
    8.4963    2.8106   -3.9541 H   0  0  0  0  0
    8.4927    5.2360   -4.3557 H   0  0  0  0  0
    7.8928    7.5019   -3.6858 H   0  0  0  0  0
    6.8364    9.0651   -2.1081 H   0  0  0  0  0
    5.7411    8.2043   -0.0551 H   0  0  0  0  0
    5.7060    5.8149    0.4184 H   0  0  0  0  0
    0.4107    0.8357   -0.1969 H   0  0  0  0  0
   -1.8629    3.0151    0.3954 H   0  0  0  0  0
   -3.1783    4.2636   -1.2346 H   0  0  0  0  0
   -2.2980    4.6892   -3.5118 H   0  0  0  0  0
   -0.0610    3.8354   -4.1513 H   0  0  0  0  0
    1.2937    2.5691   -2.5541 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  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 20  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 44  1  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  3  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
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 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1985996

>  <PubChem CID>
53346518

>  <Formula>
C25H21N3O

>  <Molecular Weight>
379.463000

>  <IUPAC Name>
2-[5-ethyl-1-(naphthalen-1-ylmethyl)-6-oxopyridazin-4-yl]-2-phenylacetonitrile

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=C(C=NN(C1=O)CC2=CC=CC3=CC=CC=C32)C(C#N)C4=CC=CC=C4

>  <Isomeric SMILES>
CCC1=C(C=NN(C1=O)CC2=CC=CC3=CC=CC=C32)C(C#N)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H21N3O/c1-2-21-24(23(15-26)19-9-4-3-5-10-19)16-27-28(25(21)29)17-20-13-8-12-18-11-6-7-14-22(18)20/h3-14,16,23H,2,17H2,1H3

>  <InChI Key>
AVUINQCSVBLNOC-UHFFFAOYSA-N

