
 CHEMBL1966941

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.8359    2.4508   -3.9282 C   0  0  0  0  0
    4.4125    1.1944   -3.7771 C   0  0  0  0  0
    4.2064    0.4614   -2.6054 C   0  0  0  0  0
    3.4113    0.9698   -1.5607 C   0  0  0  0  0
    2.8454    2.2490   -1.7335 C   0  0  0  0  0
    3.0519    2.9780   -2.9074 C   0  0  0  0  0
    3.2187    0.2373   -0.2267 C   0  0  0  0  0
    1.7969    0.1707    0.1947 C   0  0  0  0  0
    0.6865    0.0999    0.5330 N   0  0  0  0  0
    3.8349   -1.1447   -0.1726 C   0  0  0  0  0
    5.0260   -1.4709    0.3507 C   0  0  0  0  0
    5.5628   -2.8650    0.2890 C   0  0  0  0  0
    6.6626   -3.1384    0.7669 O   0  0  0  0  0
    4.7428   -3.7956   -0.3379 N   0  0  0  0  0
    3.5068   -3.4974   -0.8603 N   0  0  0  0  0
    3.1023   -2.2748   -0.7811 C   0  0  0  0  0
    5.1989   -5.1771   -0.4864 C   0  0  0  0  0
    5.9174   -5.4261   -1.8008 C   0  0  0  0  0
    7.3094   -5.2114   -1.8318 C   0  0  0  0  0
    8.0451   -5.4445   -2.9880 C   0  0  0  0  0
    7.4025   -5.8944   -4.1363 C   0  0  0  0  0
    6.0166   -6.1057   -4.1500 C   0  0  0  0  0
    5.3933   -6.5593   -5.3247 C   0  0  0  0  0
    4.0178   -6.7741   -5.3717 C   0  0  0  0  0
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    5.2481   -5.8637   -2.9806 C   0  0  0  0  0
    6.0662   -0.2880    1.0728 Cl  0  0  0  0  0
    4.0037    3.0207   -4.8384 H   0  0  0  0  0
    5.0343    0.7840   -4.5699 H   0  0  0  0  0
    4.6990   -0.5063   -2.5398 H   0  0  0  0  0
    2.2400    2.7042   -0.9500 H   0  0  0  0  0
    2.6061    3.9634   -3.0212 H   0  0  0  0  0
    3.7112    0.8750    0.5195 H   0  0  0  0  0
    2.1166   -2.0424   -1.2182 H   0  0  0  0  0
    4.3434   -5.8497   -0.3608 H   0  0  0  0  0
    5.8733   -5.4246    0.3435 H   0  0  0  0  0
    7.8306   -4.8640   -0.9401 H   0  0  0  0  0
    9.1195   -5.2812   -2.9923 H   0  0  0  0  0
    7.9968   -6.0787   -5.0288 H   0  0  0  0  0
    5.9811   -6.7515   -6.2200 H   0  0  0  0  0
    3.5517   -7.1264   -6.2878 H   0  0  0  0  0
    2.1722   -6.6895   -4.2730 H   0  0  0  0  0
    3.2055   -5.8941   -2.2149 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  3  0  0  0
 10 16  1  0  0  0
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 11 12  1  0  0  0
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 21 22  1  0  0  0
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 23 24  1  0  0  0
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 26 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1966941

>  <PubChem CID>
53239845

>  <Formula>
C23H16ClN3O

>  <Molecular Weight>
385.851000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C23H16ClN3O/c24-22-21(20(13-25)17-7-2-1-3-8-17)14-26-27(23(22)28)15-18-11-6-10-16-9-4-5-12-19(16)18/h1-12,14,20H,15H2

>  <InChI Key>
BRIDICVIXZXSAF-UHFFFAOYSA-N

