
 CHEMBL456481

 61 64  0  0  0  0  0  0  0  0999 V2000
    4.0521    0.9306   -1.5868 C   0  0  0  0  0
    3.6454    0.0790   -0.4087 C   0  0  0  0  0
    3.6122    0.6511    0.8954 C   0  0  0  0  0
    3.2409   -0.1477    1.9934 C   0  0  0  0  0
    2.8892   -1.4779    1.8215 C   0  0  0  0  0
    2.8584   -2.0220    0.5420 C   0  0  0  0  0
    3.2019   -1.2594   -0.5818 C   0  0  0  0  0
    3.1333   -1.8320   -1.8779 N   0  0  0  0  0
    2.3922   -2.9465   -2.2492 C   0  0  0  0  0
    1.5630   -3.5154   -1.5465 O   0  0  0  0  0
    2.7142   -3.4331   -3.6693 C   0  0  0  0  0
    2.1923   -4.8605   -3.9138 C   0  0  0  0  0
    0.7058   -4.9257   -4.2570 C   0  0  0  0  0
    0.3596   -3.9936   -5.4084 C   0  0  0  0  0
    0.7622   -2.5600   -5.0842 C   0  0  0  0  0
    2.2503   -2.4522   -4.7561 C   0  0  0  0  0
    3.8968    2.1164    1.1822 C   0  0  0  0  0
    2.7033    2.9570    1.0764 N   0  0  0  0  0
    1.9341    3.2128    2.2061 C   0  0  0  0  0
    2.2096    2.7653    3.3234 O   0  0  0  0  0
    0.7551    4.1102    2.0090 C   0  0  0  0  0
    0.4544    4.6554    0.8161 C   0  0  0  0  0
    1.3753    4.2224   -0.2693 C   0  0  0  0  0
    2.4121    3.4586   -0.1694 N   0  0  0  0  0
   -0.5817    5.5625    0.5117 N   0  0  0  0  0
   -1.2663    5.5507   -0.8028 C   0  0  0  0  0
   -2.6499    6.2344   -0.7239 C   0  0  0  0  0
   -2.5976    7.6077   -0.1866 N   0  0  0  0  0
   -1.9512    7.5635    1.1403 C   0  0  0  0  0
   -0.5481    6.9216    1.1151 C   0  0  0  0  0
   -0.2285    4.3911    3.4119 Cl  0  0  0  0  0
    3.1868    1.4756   -1.9755 H   0  0  0  0  0
    4.4912    0.3441   -2.3974 H   0  0  0  0  0
    4.8387    1.6417   -1.3217 H   0  0  0  0  0
    3.2117    0.2746    2.9970 H   0  0  0  0  0
    2.6164   -2.0879    2.6783 H   0  0  0  0  0
    2.5742   -3.0669    0.4528 H   0  0  0  0  0
    3.5803   -1.3283   -2.6280 H   0  0  0  0  0
    3.8110   -3.4856   -3.7096 H   0  0  0  0  0
    2.3896   -5.4961   -3.0414 H   0  0  0  0  0
    2.7588   -5.2976   -4.7469 H   0  0  0  0  0
    0.4374   -5.9554   -4.5233 H   0  0  0  0  0
    0.1026   -4.6625   -3.3808 H   0  0  0  0  0
    0.8734   -4.3255   -6.3192 H   0  0  0  0  0
   -0.7162   -4.0397   -5.6136 H   0  0  0  0  0
    0.5302   -1.9156   -5.9395 H   0  0  0  0  0
    0.1689   -2.1932   -4.2381 H   0  0  0  0  0
    2.8193   -2.6600   -5.6719 H   0  0  0  0  0
    2.4743   -1.4157   -4.4841 H   0  0  0  0  0
    4.6718    2.5225    0.5255 H   0  0  0  0  0
    4.3144    2.2119    2.1936 H   0  0  0  0  0
    1.1545    4.6228   -1.2713 H   0  0  0  0  0
   -1.4089    4.5174   -1.1412 H   0  0  0  0  0
   -0.6455    6.0692   -1.5441 H   0  0  0  0  0
   -3.0914    6.2694   -1.7254 H   0  0  0  0  0
   -3.3254    5.6340   -0.1020 H   0  0  0  0  0
   -2.0222    8.1779   -0.8063 H   0  0  0  0  0
   -1.8720    8.5873    1.5228 H   0  0  0  0  0
   -2.5987    7.0156    1.8362 H   0  0  0  0  0
    0.1341    7.5489    0.5270 H   0  0  0  0  0
   -0.1568    6.8987    2.1367 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 16  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 24  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 31  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL456481

>  <PubChem CID>
25208742

>  <Formula>
C23H30ClN5O2

>  <Molecular Weight>
443.976000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=C1NC(=O)C2CCCCC2)CN3C(=O)C(=C(C=N3)N4CCNCC4)Cl

>  <Isomeric SMILES>
CC1=C(C=CC=C1NC(=O)C2CCCCC2)CN3C(=O)C(=C(C=N3)N4CCNCC4)Cl

>  <InChI Std. ID>
InChI=1S/C23H30ClN5O2/c1-16-18(8-5-9-19(16)27-22(30)17-6-3-2-4-7-17)15-29-23(31)21(24)20(14-26-29)28-12-10-25-11-13-28/h5,8-9,14,17,25H,2-4,6-7,10-13,15H2,1H3,(H,27,30)

>  <InChI Key>
MIHOQPRBLAIHGB-UHFFFAOYSA-N

