
 CHEMBL3325633

 75 78  0  0  0  0  0  0  0  0999 V2000
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    5.6216   18.9753    1.4120 N   0  0  0  0  0
    4.8165   19.9894    2.0806 C   0  0  0  0  0
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   10.0870   -1.6803   -1.2332 H   0  0  0  0  0
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    9.9765    0.0550    1.2956 H   0  0  0  0  0
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   10.3774    0.8495   -1.6451 H   0  0  0  0  0
    7.7810    2.3769    0.9748 H   0  0  0  0  0
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    5.3921    8.4575   -0.3907 H   0  0  0  0  0
    6.1658    6.1850   -0.0803 H   0  0  0  0  0
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    6.6149   13.3323    1.0261 H   0  0  0  0  0
    4.4432   12.0696   -3.4932 H   0  0  0  0  0
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    4.7616   16.8350   -2.0745 H   0  0  0  0  0
    3.3649   14.6337   -6.0010 H   0  0  0  0  0
    2.3349   13.4747   -5.1300 H   0  0  0  0  0
    3.8999   12.9635   -5.8154 H   0  0  0  0  0
    5.5172   15.7102    1.4832 H   0  0  0  0  0
    5.3996   16.7676    0.1023 H   0  0  0  0  0
    9.8804   17.0583    1.1349 H   0  0  0  0  0
    9.2046   18.6488    1.5502 H   0  0  0  0  0
    9.8486   18.3421   -0.0884 H   0  0  0  0  0
    6.5013   18.0056   -1.0970 H   0  0  0  0  0
    7.9252   19.0104   -1.1326 H   0  0  0  0  0
    5.9404   20.2229   -0.2652 H   0  0  0  0  0
    7.2609   20.1957    0.9143 H   0  0  0  0  0
    6.1963   18.5027    2.1127 H   0  0  0  0  0
    4.2010   20.5443    1.3651 H   0  0  0  0  0
    5.4427   20.6917    2.6391 H   0  0  0  0  0
    4.1375   19.5025    2.7877 H   0  0  0  0  0
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   11.9449    4.9206   -0.2884 H   0  0  0  0  0
   11.1824    6.4719   -0.1729 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3325633

>  <PubChem CID>
118711071

>  <Formula>
C30H36N6O3

>  <Molecular Weight>
528.657000

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

>  <XlogP>
3.3

>  <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)N(C)CCNC)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)CCNC)C

>  <InChI Std. ID>
InChI=1S/C30H36N6O3/c1-6-7-28(37)25-17-32-36(21(25)3)23-11-9-22(10-12-23)33-30(39)26-18-35(19-29(38)34(5)15-14-31-4)27-13-8-20(2)16-24(26)27/h8-13,16-18,31H,6-7,14-15,19H2,1-5H3,(H,33,39)

>  <InChI Key>
BSXBEWQFUIMPMF-UHFFFAOYSA-N

