
 CHEMBL578207

 79 83  0  0  0  0  0  0  0  0999 V2000
    6.7914    7.0586    3.7981 C   0  0  0  0  0
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    6.6272    8.6848    0.7664 H   0  0  0  0  0
    5.3219    7.6916    1.4296 H   0  0  0  0  0
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    3.0441    4.9102   -5.4962 H   0  0  0  0  0
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    7.8660   -0.5602   -6.5772 H   0  0  0  0  0
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    5.2641   -0.7453   -5.1014 H   0  0  0  0  0
    8.7372   -2.7431   -4.8870 H   0  0  0  0  0
    8.6930   -6.3489   -6.9961 H   0  0  0  0  0
    6.4945   -5.1457   -7.4786 H   0  0  0  0  0
    7.5823    4.9544   -7.1192 H   0  0  0  0  0
   12.0501    6.0178   -5.2601 H   0  0  0  0  0
   10.7221    4.2262   -4.2706 H   0  0  0  0  0
   13.0453    8.1366   -8.1543 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL578207

>  <PubChem CID>
45487731

>  <Formula>
C29H38N6O5S

>  <Molecular Weight>
582.720000

>  <IUPAC Name>
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1H-imidazole-5-sulfonamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCN1CCN(CC1)C2=CC=CC3=C2CN(C3=O)C(CCCNS(=O)(=O)C4=CN=CN4)C5=CC(=C(C=C5)OC)OC

>  <Isomeric SMILES>
CCN1CCN(CC1)C2=CC=CC3=C2CN(C3=O)[C@H](CCCNS(=O)(=O)C4=CN=CN4)C5=CC(=C(C=C5)OC)OC

>  <InChI Std. ID>
InChI=1S/C29H38N6O5S/c1-4-33-13-15-34(16-14-33)25-8-5-7-22-23(25)19-35(29(22)36)24(21-10-11-26(39-2)27(17-21)40-3)9-6-12-32-41(37,38)28-18-30-20-31-28/h5,7-8,10-11,17-18,20,24,32H,4,6,9,12-16,19H2,1-3H3,(H,30,31)/t24-/m1/s1

>  <InChI Key>
CLJZHEOPHRWZIL-XMMPIXPASA-N

