
 CHEMBL457788

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.9470    1.6270   -1.5453 C   0  0  0  0  0
    2.8135    0.7367   -0.6843 C   0  0  0  0  0
    3.4486    1.2757    0.4729 C   0  0  0  0  0
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    3.8520   -1.4200   -0.2198 C   0  0  0  0  0
    3.0076   -0.6321   -1.0119 C   0  0  0  0  0
    2.3024   -1.2154   -2.0939 N   0  0  0  0  0
    2.6658   -2.3584   -2.7831 C   0  0  0  0  0
    3.7034   -2.9974   -2.6672 O   0  0  0  0  0
    1.7028   -2.7861   -3.8146 C   0  0  0  0  0
    2.1742   -3.1404   -5.0722 C   0  0  0  0  0
    1.3706   -3.5547   -6.0820 N   0  0  0  0  0
    0.0511   -3.6487   -5.8101 C   0  0  0  0  0
   -0.5080   -3.3361   -4.5777 C   0  0  0  0  0
    0.3344   -2.8909   -3.5613 C   0  0  0  0  0
    3.2017    2.7021    0.9544 C   0  0  0  0  0
    4.3630    3.3466    1.5745 N   0  0  0  0  0
    5.2980    3.9979    0.7754 C   0  0  0  0  0
    5.1964    4.0775   -0.4487 O   0  0  0  0  0
    6.4474    4.6275    1.4970 C   0  0  0  0  0
    6.5573    4.5880    2.8339 C   0  0  0  0  0
    5.4530    3.8552    3.5049 C   0  0  0  0  0
    4.4390    3.2844    2.9467 N   0  0  0  0  0
    7.5241    5.1271    3.6922 N   0  0  0  0  0
    7.8441    6.5725    3.6556 C   0  0  0  0  0
    8.4779    7.0181    4.9924 C   0  0  0  0  0
    9.6836    6.2439    5.3515 N   0  0  0  0  0
    9.3380    4.8083    5.3734 C   0  0  0  0  0
    8.6965    4.2995    4.0621 C   0  0  0  0  0
    7.6481    5.3868    0.5032 Cl  0  0  0  0  0
    2.4105    2.6058   -1.6969 H   0  0  0  0  0
    0.9623    1.7517   -1.0852 H   0  0  0  0  0
    1.8142    1.2399   -2.5589 H   0  0  0  0  0
    4.7347    0.8058    2.1613 H   0  0  0  0  0
    5.1107   -1.5252    1.5186 H   0  0  0  0  0
    4.0089   -2.4735   -0.4334 H   0  0  0  0  0
    1.5277   -0.6891   -2.4719 H   0  0  0  0  0
    3.2332   -3.0915   -5.3109 H   0  0  0  0  0
   -0.5662   -4.0019   -6.6315 H   0  0  0  0  0
   -1.5736   -3.4521   -4.4128 H   0  0  0  0  0
   -0.0714   -2.6689   -2.5780 H   0  0  0  0  0
    2.3831    2.6838    1.6848 H   0  0  0  0  0
    2.8838    3.3547    0.1392 H   0  0  0  0  0
    5.5245    3.8103    4.6052 H   0  0  0  0  0
    6.9303    7.1544    3.4865 H   0  0  0  0  0
    8.5408    6.7869    2.8374 H   0  0  0  0  0
    8.7479    8.0779    4.9292 H   0  0  0  0  0
    7.7415    6.9268    5.8007 H   0  0  0  0  0
   10.3858    6.3931    4.6262 H   0  0  0  0  0
   10.2478    4.2328    5.5768 H   0  0  0  0  0
    8.6547    4.6229    6.2115 H   0  0  0  0  0
    9.4332    4.3284    3.2495 H   0  0  0  0  0
    8.3940    3.2546    4.2010 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 15 16  2  0  0  0
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 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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 25 26  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL457788

>  <PubChem CID>
25208743

>  <Formula>
C22H23ClN6O2

>  <Molecular Weight>
438.916000

>  <IUPAC Name>
N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]pyridine-3-carboxamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC=C1NC(=O)C2=CN=CC=C2)CN3C(=O)C(=C(C=N3)N4CCNCC4)Cl

>  <Isomeric SMILES>
CC1=C(C=CC=C1NC(=O)C2=CN=CC=C2)CN3C(=O)C(=C(C=N3)N4CCNCC4)Cl

>  <InChI Std. ID>
InChI=1S/C22H23ClN6O2/c1-15-17(4-2-6-18(15)27-21(30)16-5-3-7-25-12-16)14-29-22(31)20(23)19(13-26-29)28-10-8-24-9-11-28/h2-7,12-13,24H,8-11,14H2,1H3,(H,27,30)

>  <InChI Key>
SSRALUHRQZHILF-UHFFFAOYSA-N

