
 CHEMBL3325891

 71 75  0  0  0  0  0  0  0  0999 V2000
    8.1326   -0.6112    3.5889 C   0  0  0  0  0
    6.9718   -0.1007    4.4304 C   0  0  0  0  0
    6.9276    1.4243    4.4846 C   0  0  0  0  0
    6.5243    2.0734    3.1624 C   0  0  0  0  0
    5.7842    1.4844    2.3765 O   0  0  0  0  0
    6.9684    3.4465    2.9153 C   0  0  0  0  0
    6.4410    4.3687    2.0143 C   0  0  0  0  0
    7.0966    5.5753    2.2571 N   0  0  0  0  0
    8.1392    5.3995    3.1185 N   0  0  0  0  0
    8.0283    4.1409    3.5286 C   0  0  0  0  0
    6.7843    6.8880    1.7855 C   0  0  0  0  0
    5.7003    7.0809    1.0120 N   0  0  0  0  0
    5.3513    8.3571    0.6097 N   0  0  0  0  0
    6.0749    9.4264    0.9843 C   0  0  0  0  0
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    5.7229   10.7311    0.6094 N   0  0  0  0  0
    4.5758   11.0481   -0.0866 C   0  0  0  0  0
    3.7208   10.2506   -0.4508 O   0  0  0  0  0
    4.4139   12.4829   -0.3615 C   0  0  0  0  0
    5.4009   13.4495   -0.4658 C   0  0  0  0  0
    4.8168   14.6334   -0.8563 N   0  0  0  0  0
    3.4416   14.4894   -0.8879 C   0  0  0  0  0
    3.1657   13.1495   -0.6014 C   0  0  0  0  0
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    0.8018   13.6444   -0.8448 C   0  0  0  0  0
    1.0972   14.9729   -1.1259 C   0  0  0  0  0
    2.4223   15.4186   -1.1562 C   0  0  0  0  0
   -0.8408   13.1294   -0.8042 Cl  0  0  0  0  0
    5.5084   15.8723   -1.1969 C   0  0  0  0  0
    6.9370   15.7073   -1.6773 C   0  0  0  0  0
    7.8699   15.9663   -0.9107 O   0  0  0  0  0
    7.1622   15.3008   -2.9959 N   0  0  0  0  0
    6.1709   14.5088   -3.7428 C   0  0  0  0  0
    6.5136   14.2973   -5.2302 C   0  0  0  0  0
    7.9071   13.8973   -5.4939 N   0  0  0  0  0
    8.8038   14.8864   -4.8696 C   0  0  0  0  0
    8.5689   15.1004   -3.3650 C   0  0  0  0  0
    8.1847   12.5392   -5.0254 C   0  0  0  0  0
    5.3486    4.2147    1.0107 C   0  0  0  0  0
    8.1646   -1.7047    3.6143 H   0  0  0  0  0
    9.0877   -0.2358    3.9706 H   0  0  0  0  0
    8.0349   -0.3001    2.5445 H   0  0  0  0  0
    7.0866   -0.4839    5.4515 H   0  0  0  0  0
    6.0304   -0.5041    4.0412 H   0  0  0  0  0
    7.9029    1.7902    4.8162 H   0  0  0  0  0
    6.1860    1.7391    5.2290 H   0  0  0  0  0
    8.7394    3.7854    4.2634 H   0  0  0  0  0
    7.8052   10.1005    2.0875 H   0  0  0  0  0
    8.4402    7.8346    2.8081 H   0  0  0  0  0
    6.3043   11.4862    0.9350 H   0  0  0  0  0
    6.4780   13.3770   -0.3619 H   0  0  0  0  0
    1.5767   11.6863   -0.3673 H   0  0  0  0  0
    0.2933   15.6780   -1.3234 H   0  0  0  0  0
    2.6378   16.4599   -1.3746 H   0  0  0  0  0
    5.5061   16.4861   -0.2892 H   0  0  0  0  0
    4.9347   16.4039   -1.9620 H   0  0  0  0  0
    5.1923   14.9927   -3.6726 H   0  0  0  0  0
    6.0942   13.5361   -3.2457 H   0  0  0  0  0
    5.8213   13.5667   -5.6666 H   0  0  0  0  0
    6.3262   15.2363   -5.7675 H   0  0  0  0  0
    9.8512   14.6122   -5.0454 H   0  0  0  0  0
    8.6603   15.8445   -5.3869 H   0  0  0  0  0
    8.9374   14.2389   -2.7954 H   0  0  0  0  0
    9.1459   15.9732   -3.0354 H   0  0  0  0  0
    9.2172   12.2589   -5.2618 H   0  0  0  0  0
    7.5382   11.8191   -5.5386 H   0  0  0  0  0
    8.0409   12.4106   -3.9474 H   0  0  0  0  0
    5.5877    4.7324    0.0766 H   0  0  0  0  0
    4.4044    4.6011    1.4069 H   0  0  0  0  0
    5.1938    3.1677    0.7375 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
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  4  6  1  0  0  0
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  6 10  1  0  0  0
  6  7  2  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3325891

>  <PubChem CID>
66575899

>  <Formula>
C28H31ClN8O3

>  <Molecular Weight>
563.059000

>  <IUPAC Name>
N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC(=O)C1=C(N(N=C1)C2=NN=C(C=C2)NC(=O)C3=CN(C4=C3C=C(C=C4)Cl)CC(=O)N5CCN(CC5)C)C

>  <Isomeric SMILES>
CCCC(=O)C1=C(N(N=C1)C2=NN=C(C=C2)NC(=O)C3=CN(C4=C3C=C(C=C4)Cl)CC(=O)N5CCN(CC5)C)C

>  <InChI Std. ID>
InChI=1S/C28H31ClN8O3/c1-4-5-24(38)21-15-30-37(18(21)2)26-9-8-25(32-33-26)31-28(40)22-16-36(23-7-6-19(29)14-20(22)23)17-27(39)35-12-10-34(3)11-13-35/h6-9,14-16H,4-5,10-13,17H2,1-3H3,(H,31,32,40)

>  <InChI Key>
BJGNAIOOAINEET-UHFFFAOYSA-N

