
 CHEMBL3325783

 79 83  0  0  0  0  0  0  0  0999 V2000
    9.5972   -1.1252    4.0059 C   0  0  0  0  0
    8.5446   -0.2461    3.3512 C   0  0  0  0  0
    8.6821    1.2142    3.7805 C   0  0  0  0  0
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    7.7398    5.7257    2.6176 N   0  0  0  0  0
    8.9143    5.5700    3.2864 N   0  0  0  0  0
    9.0270    4.2589    3.4739 C   0  0  0  0  0
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    7.9328   19.0855    0.8953 C   0  0  0  0  0
    7.7370   20.5986    1.0983 C   0  0  0  0  0
    6.8925   20.9633    2.2531 N   0  0  0  0  0
    5.6000   20.2613    2.1242 C   0  0  0  0  0
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    5.5941    4.4077    2.1976 C   0  0  0  0  0
    9.5020   -2.1565    3.6520 H   0  0  0  0  0
    9.4827   -1.1272    5.0942 H   0  0  0  0  0
   10.6067   -0.7759    3.7662 H   0  0  0  0  0
    7.5489   -0.6262    3.6088 H   0  0  0  0  0
    8.6389   -0.3191    2.2608 H   0  0  0  0  0
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    9.9351    3.8872    3.9314 H   0  0  0  0  0
    8.7607    8.0707    3.4048 H   0  0  0  0  0
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    5.4863    8.4797   -0.2954 H   0  0  0  0  0
    6.0579    6.3018    0.5237 H   0  0  0  0  0
    6.9947   11.6225    1.1042 H   0  0  0  0  0
    5.9071   13.5792    1.4803 H   0  0  0  0  0
    5.0365   11.9768   -3.3682 H   0  0  0  0  0
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    4.4125   14.3977   -6.1991 H   0  0  0  0  0
    3.6202   12.9403   -5.5773 H   0  0  0  0  0
    5.3801   12.9533   -5.8781 H   0  0  0  0  0
    5.3837   15.9165    1.6754 H   0  0  0  0  0
    4.5915   16.7086    0.2861 H   0  0  0  0  0
    8.4291   18.9167   -0.0678 H   0  0  0  0  0
    8.5891   18.6780    1.6736 H   0  0  0  0  0
    8.7111   21.0961    1.1529 H   0  0  0  0  0
    7.2590   21.0071    0.1973 H   0  0  0  0  0
    4.9505   20.4966    2.9759 H   0  0  0  0  0
    5.0847   20.6662    1.2428 H   0  0  0  0  0
    6.0215   18.2659    2.9039 H   0  0  0  0  0
    4.7205   18.3346    1.7197 H   0  0  0  0  0
    7.7592   19.6296    3.6855 H   0  0  0  0  0
    6.7943   20.9329    4.3474 H   0  0  0  0  0
    9.6041   21.3524    3.1943 H   0  0  0  0  0
    5.0307    5.3118    2.4486 H   0  0  0  0  0
    5.1051    3.5958    2.7411 H   0  0  0  0  0
    5.4985    4.2025    1.1272 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3325783

>  <PubChem CID>
118711175

>  <Formula>
C32H36F2N6O3

>  <Molecular Weight>
590.676000

>  <IUPAC Name>
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C32H36F2N6O3/c1-4-5-29(41)26-17-35-40(22(26)3)24-9-7-23(8-10-24)36-32(43)27-18-39(28-11-6-21(2)16-25(27)28)20-31(42)38-14-12-37(13-15-38)19-30(33)34/h6-11,16-18,30H,4-5,12-15,19-20H2,1-3H3,(H,36,43)

>  <InChI Key>
BNKGKXJXUYLRED-UHFFFAOYSA-N

