
 CHEMBL1823405

 51 54  0  0  0  0  0  0  0  0999 V2000
    5.9158    2.5259   -0.3973 C   0  0  0  0  0
    5.9442    1.5179    0.6446 N   0  0  0  0  0
    5.8255    1.8843    1.9777 C   0  0  0  0  0
    5.6904    3.0324    2.3935 O   0  0  0  0  0
    5.8827    0.7780    2.9550 C   0  0  0  0  0
    6.0191   -0.4866    2.5577 C   0  0  0  0  0
    6.1047   -0.7270    1.0995 C   0  0  0  0  0
    6.0845    0.2189    0.2106 N   0  0  0  0  0
    6.2556   -2.1412    0.6497 C   0  0  0  0  0
    6.9675   -2.4002   -0.5219 C   0  0  0  0  0
    7.1394   -3.7163   -0.9757 C   0  0  0  0  0
    6.6164   -4.8196   -0.2811 C   0  0  0  0  0
    5.8615   -4.5242    0.8685 C   0  0  0  0  0
    5.6830   -3.2121    1.3349 C   0  0  0  0  0
    6.7726   -6.1479   -0.7194 N   0  0  0  0  0
    7.1196   -7.1311    0.3375 C   0  0  0  0  0
    7.1177   -8.5835   -0.1998 C   0  0  0  0  0
    7.9370   -8.8136   -1.4118 N   0  0  0  0  0
    7.4566   -7.8538   -2.4333 C   0  0  0  0  0
    7.4823   -6.3695   -2.0013 C   0  0  0  0  0
    9.3813   -8.7046   -1.1544 C   0  0  0  0  0
    9.9130   -9.7544   -0.1696 C   0  0  0  0  0
   11.4208   -9.6838   -0.3639 C   0  0  0  0  0
   11.6177   -9.4071   -1.8500 C   0  0  0  0  0
   10.2515   -8.9841   -2.3909 C   0  0  0  0  0
    5.7862    3.5309    0.0129 H   0  0  0  0  0
    5.0855    2.3073   -1.0754 H   0  0  0  0  0
    6.8584    2.4845   -0.9502 H   0  0  0  0  0
    5.8233    1.0577    3.9991 H   0  0  0  0  0
    6.0979   -1.2967    3.2670 H   0  0  0  0  0
    7.4009   -1.5829   -1.0949 H   0  0  0  0  0
    7.7102   -3.8425   -1.8908 H   0  0  0  0  0
    5.3549   -5.3176    1.4117 H   0  0  0  0  0
    5.0635   -3.0581    2.2129 H   0  0  0  0  0
    6.3972   -7.1083    1.1592 H   0  0  0  0  0
    8.1036   -6.8880    0.7575 H   0  0  0  0  0
    7.4074   -9.2718    0.6021 H   0  0  0  0  0
    6.0817   -8.8584   -0.4413 H   0  0  0  0  0
    8.0124   -7.9722   -3.3701 H   0  0  0  0  0
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    8.5235   -6.0336   -1.9196 H   0  0  0  0  0
    6.9970   -5.7941   -2.7996 H   0  0  0  0  0
    9.6420   -7.7096   -0.7708 H   0  0  0  0  0
    9.5478  -10.7569   -0.4268 H   0  0  0  0  0
    9.6400   -9.5450    0.8692 H   0  0  0  0  0
   11.8336   -8.8549    0.2234 H   0  0  0  0  0
   11.9226  -10.6012   -0.0417 H   0  0  0  0  0
   12.3663   -8.6221   -1.9991 H   0  0  0  0  0
   11.9723  -10.3012   -2.3739 H   0  0  0  0  0
   10.3371   -8.1089   -3.0429 H   0  0  0  0  0
    9.8313   -9.8034   -2.9883 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
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 12 13  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1823405

>  <PubChem CID>
56683753

>  <Formula>
C20H26N4O

>  <Molecular Weight>
338.455000

>  <IUPAC Name>
6-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-methylpyridazin-3-one

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C(=O)C=CC(=N1)C2=CC=C(C=C2)N3CCN(CC3)C4CCCC4

>  <Isomeric SMILES>
CN1C(=O)C=CC(=N1)C2=CC=C(C=C2)N3CCN(CC3)C4CCCC4

>  <InChI Std. ID>
InChI=1S/C20H26N4O/c1-22-20(25)11-10-19(21-22)16-6-8-18(9-7-16)24-14-12-23(13-15-24)17-4-2-3-5-17/h6-11,17H,2-5,12-15H2,1H3

>  <InChI Key>
BADBSYKFOODGTN-UHFFFAOYSA-N

