
 CHEMBL1982451

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.7150   -0.5813    4.0183 C   0  0  0  0  0
    0.5884   -0.1412    3.3388 C   0  0  0  0  0
    0.0595   -0.9056    2.2947 C   0  0  0  0  0
    0.6410   -2.1325    1.8962 C   0  0  0  0  0
    1.7858   -2.5702    2.6133 C   0  0  0  0  0
    2.3073   -1.7896    3.6587 C   0  0  0  0  0
    2.4002   -3.7859    2.2821 C   0  0  0  0  0
    1.9049   -4.5800    1.2537 C   0  0  0  0  0
    0.7918   -4.1620    0.5342 C   0  0  0  0  0
    0.1515   -2.9424    0.8299 C   0  0  0  0  0
   -1.0581   -2.5658   -0.0080 C   0  0  0  0  0
   -2.3086   -3.0731    0.5621 N   0  0  0  0  0
   -2.7629   -4.3372    0.2097 C   0  0  0  0  0
   -2.2277   -5.0304   -0.6543 O   0  0  0  0  0
   -3.9665   -4.8698    0.9284 C   0  0  0  0  0
   -4.5662   -4.0547    1.8091 C   0  0  0  0  0
   -4.0102   -2.7083    2.0136 C   0  0  0  0  0
   -2.9542   -2.2383    1.4421 N   0  0  0  0  0
   -5.9901   -4.3997    2.7056 Cl  0  0  0  0  0
   -4.3072   -6.3110    0.5615 C   0  0  0  0  0
   -4.7782   -7.1080    1.7179 C   0  0  0  0  0
   -5.1359   -7.7421    2.6243 N   0  0  0  0  0
   -5.2518   -6.4658   -0.6425 C   0  0  0  0  0
   -6.3022   -5.5533   -0.8721 C   0  0  0  0  0
   -7.1828   -5.7136   -1.9455 C   0  0  0  0  0
   -7.0457   -6.7929   -2.8095 C   0  0  0  0  0
   -6.0272   -7.7186   -2.5996 C   0  0  0  0  0
   -5.1342   -7.5677   -1.5262 C   0  0  0  0  0
   -4.1224   -8.5755   -1.3603 C   0  0  0  0  0
   -3.3048   -9.3836   -1.2058 N   0  0  0  0  0
    2.1314    0.0100    4.8291 H   0  0  0  0  0
    0.1147    0.7963    3.6177 H   0  0  0  0  0
   -0.8307   -0.5246    1.8011 H   0  0  0  0  0
    3.1874   -2.1212    4.2060 H   0  0  0  0  0
    3.2751   -4.1288    2.8307 H   0  0  0  0  0
    2.3871   -5.5236    1.0123 H   0  0  0  0  0
    0.4192   -4.7975   -0.2684 H   0  0  0  0  0
   -0.9360   -2.9662   -1.0225 H   0  0  0  0  0
   -1.1356   -1.4808   -0.1390 H   0  0  0  0  0
   -4.5514   -2.0588    2.7219 H   0  0  0  0  0
   -3.3561   -6.7911    0.2959 H   0  0  0  0  0
   -6.4696   -4.6991   -0.2221 H   0  0  0  0  0
   -7.9841   -4.9939   -2.1021 H   0  0  0  0  0
   -7.7354   -6.9181   -3.6410 H   0  0  0  0  0
   -5.9367   -8.5672   -3.2771 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
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 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
 24 42  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 29  1  0  0  0
 29 30  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1982451

>  <PubChem CID>
53257020

>  <Formula>
C24H15ClN4O

>  <Molecular Weight>
410.861000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Cl)C(C#N)C4=CC=CC=C4C#N

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Cl)C(C#N)C4=CC=CC=C4C#N

>  <InChI Std. ID>
InChI=1S/C24H15ClN4O/c25-22-14-28-29(15-18-9-5-8-16-6-1-3-10-19(16)18)24(30)23(22)21(13-27)20-11-4-2-7-17(20)12-26/h1-11,14,21H,15H2

>  <InChI Key>
CNTXOKFFKSQEJL-UHFFFAOYSA-N

