
 CHEMBL3325646

 76 80  0  0  0  0  0  0  0  0999 V2000
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    3.1000    2.0943   -2.0018 H   0  0  0  0  0
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    6.4463    6.3515   -0.1351 H   0  0  0  0  0
    3.7134   10.8521   -1.4906 H   0  0  0  0  0
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    4.0091   12.4728   -5.6946 H   0  0  0  0  0
    5.6871   16.8867   -0.3022 H   0  0  0  0  0
    6.3274   15.9847    1.0558 H   0  0  0  0  0
    2.6456   16.6435    3.6265 H   0  0  0  0  0
    2.8933   18.2673    2.9327 H   0  0  0  0  0
    4.5438   18.8405    4.5857 H   0  0  0  0  0
    3.4032   17.9013    5.5707 H   0  0  0  0  0
    4.7073   15.8435    5.2254 H   0  0  0  0  0
    6.4088   17.2599    3.1167 H   0  0  0  0  0
    5.9597   15.5363    3.2373 H   0  0  0  0  0
    6.6696   18.0418    5.4798 H   0  0  0  0  0
    5.4467   16.2703    7.5018 H   0  0  0  0  0
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    5.8574    3.4704    1.9139 H   0  0  0  0  0
    5.5488    5.1542    1.6085 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3325646

>  <PubChem CID>
118711084

>  <Formula>
C31H36N6O3

>  <Molecular Weight>
540.668000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <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)N5CCC(C5)NC)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)N5CCC(C5)NC)C

>  <InChI Std. ID>
InChI=1S/C31H36N6O3/c1-5-6-29(38)26-16-33-37(21(26)3)24-10-8-22(9-11-24)34-31(40)27-18-36(28-12-7-20(2)15-25(27)28)19-30(39)35-14-13-23(17-35)32-4/h7-12,15-16,18,23,32H,5-6,13-14,17,19H2,1-4H3,(H,34,40)

>  <InChI Key>
ADOSOODASHKBNS-UHFFFAOYSA-N

