
 CHEMBL3325636

 82 86  0  0  0  0  0  0  0  0999 V2000
    5.5332   -1.1051   -2.9081 C   0  0  0  0  0
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    5.9779   -2.0806   -3.1297 H   0  0  0  0  0
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    3.4340    9.8225   -3.6832 H   0  0  0  0  0
    6.0861    8.6441   -0.4833 H   0  0  0  0  0
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    5.5508   17.1868   -1.9024 H   0  0  0  0  0
    5.1850   15.5083   -6.2712 H   0  0  0  0  0
    4.6588   13.8417   -6.0166 H   0  0  0  0  0
    6.3968   14.2166   -6.1751 H   0  0  0  0  0
    6.2846   16.9002    0.3669 H   0  0  0  0  0
    6.5087   15.6922    1.6329 H   0  0  0  0  0
    2.1032   16.6053    2.3345 H   0  0  0  0  0
    2.7944   18.0589    3.0915 H   0  0  0  0  0
    2.6285   16.5424    4.0254 H   0  0  0  0  0
    6.0535   16.0718    3.5170 H   0  0  0  0  0
    4.8076   16.5677    4.6357 H   0  0  0  0  0
    5.0024   18.9549    3.7600 H   0  0  0  0  0
    6.2480   18.4112    2.6457 H   0  0  0  0  0
    6.6860   20.5622    4.4814 H   0  0  0  0  0
    8.1203   19.8701    3.6829 H   0  0  0  0  0
    9.2293   19.5075    5.7519 H   0  0  0  0  0
    8.3012   20.9554    6.1748 H   0  0  0  0  0
    8.0899   18.3542    7.3451 H   0  0  0  0  0
    6.9714   19.6981    7.6273 H   0  0  0  0  0
    6.2314   17.3305    6.3606 H   0  0  0  0  0
    5.4020   18.8886    6.1404 H   0  0  0  0  0
    7.0425    4.9039   -3.1303 H   0  0  0  0  0
    6.8643    3.3009   -2.4116 H   0  0  0  0  0
    6.5072    4.6781   -1.4413 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3325636

>  <PubChem CID>
118711074

>  <Formula>
C33H40N6O3

>  <Molecular Weight>
568.722000

>  <IUPAC Name>
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]indole-3-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <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)N(C)CCN5CCCC5)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)N(C)CCN5CCCC5)C

>  <InChI Std. ID>
InChI=1S/C33H40N6O3/c1-5-8-31(40)28-20-34-39(24(28)3)26-12-10-25(11-13-26)35-33(42)29-21-38(30-14-9-23(2)19-27(29)30)22-32(41)36(4)17-18-37-15-6-7-16-37/h9-14,19-21H,5-8,15-18,22H2,1-4H3,(H,35,42)

>  <InChI Key>
BADWODUALRLBJL-UHFFFAOYSA-N

