
 CHEMBL1999105

 49 51  0  0  0  0  0  0  0  0999 V2000
    5.4468    7.2406    2.1676 C   0  0  0  0  0
    5.2902    5.9251    2.9379 C   0  0  0  0  0
    6.5024    5.7519    3.8651 C   0  0  0  0  0
    4.0146    5.9027    3.7852 C   0  0  0  0  0
    5.3537    4.7867    2.0395 O   0  0  0  0  0
    4.4161    4.6018    1.0639 C   0  0  0  0  0
    3.4281    5.3063    0.9045 O   0  0  0  0  0
    4.7491    3.3648    0.2453 C   0  0  0  0  0
    3.9664    3.3149   -1.0007 C   0  0  0  0  0
    3.3872    3.2453   -2.0040 N   0  0  0  0  0
    6.2282    3.2761   -0.0700 C   0  0  0  0  0
    6.9713    4.1867   -0.7128 C   0  0  0  0  0
    8.3973    3.9017   -0.9206 C   0  0  0  0  0
    8.9969    2.8103   -0.5817 N   0  0  0  0  0
    8.2281    1.8527    0.0466 N   0  0  0  0  0
    6.9005    2.0354    0.4076 C   0  0  0  0  0
    6.2586    1.2335    1.0822 O   0  0  0  0  0
    8.8690    0.5504    0.2577 C   0  0  0  0  0
    8.7589   -0.3202   -0.9842 C   0  0  0  0  0
    9.6706   -0.0605   -2.0279 C   0  0  0  0  0
    9.5974   -0.7460   -3.2337 C   0  0  0  0  0
    8.6058   -1.7017   -3.4222 C   0  0  0  0  0
    7.6821   -1.9924   -2.4085 C   0  0  0  0  0
    6.6862   -2.9571   -2.6354 C   0  0  0  0  0
    5.7515   -3.2717   -1.6523 C   0  0  0  0  0
    5.8056   -2.6277   -0.4258 C   0  0  0  0  0
    6.7894   -1.6644   -0.1861 C   0  0  0  0  0
    7.7484   -1.3099   -1.1647 C   0  0  0  0  0
    6.3935    5.6803   -1.3283 Cl  0  0  0  0  0
    4.6104    7.4179    1.4848 H   0  0  0  0  0
    6.3534    7.2243    1.5522 H   0  0  0  0  0
    5.5066    8.0966    2.8480 H   0  0  0  0  0
    7.4336    5.7193    3.2869 H   0  0  0  0  0
    6.4441    4.8016    4.4085 H   0  0  0  0  0
    6.5767    6.5648    4.5948 H   0  0  0  0  0
    3.1252    6.1348    3.1917 H   0  0  0  0  0
    4.0629    6.6369    4.5966 H   0  0  0  0  0
    3.8541    4.9104    4.2209 H   0  0  0  0  0
    4.4081    2.5295    0.8682 H   0  0  0  0  0
    8.9863    4.6902   -1.4181 H   0  0  0  0  0
    8.4497    0.0608    1.1407 H   0  0  0  0  0
    9.9270    0.7234    0.4953 H   0  0  0  0  0
   10.4342    0.7063   -1.9045 H   0  0  0  0  0
   10.3021   -0.5257   -4.0308 H   0  0  0  0  0
    8.5557   -2.2196   -4.3778 H   0  0  0  0  0
    6.6278   -3.4725   -3.5919 H   0  0  0  0  0
    4.9847   -4.0165   -1.8460 H   0  0  0  0  0
    5.0822   -2.8661    0.3496 H   0  0  0  0  0
    6.7827   -1.1934    0.7926 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  3  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
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 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1999105

>  <PubChem CID>
53257024

>  <Formula>
C22H20ClN3O3

>  <Molecular Weight>
409.870000

>  <IUPAC Name>
tert-butyl 2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-cyanoacetate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C22H20ClN3O3/c1-22(2,3)29-21(28)17(11-24)19-18(23)12-25-26(20(19)27)13-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,12,17H,13H2,1-3H3

>  <InChI Key>
BPPNLGVJSMFVTJ-UHFFFAOYSA-N

