
 CHEMBL567075

 78 82  0  0  0  0  0  0  0  0999 V2000
    0.0298    7.1297   -8.5332 C   0  0  0  0  0
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    9.3205   -1.1208  -11.4667 H   0  0  0  0  0
   11.7972   -1.5033  -12.3454 H   0  0  0  0  0
   13.5581   -0.5173  -10.6479 H   0  0  0  0  0
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    7.0808    5.6416   -7.2436 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL567075

>  <PubChem CID>
25126424

>  <Formula>
C31H38N4O4S

>  <Molecular Weight>
562.729000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN1CCN(CC1)C2=CC=CC3=C2CN(C3=O)C(CCCNC(=O)C4=CC=CS4)C5=CC(=C(C=C5)OC)OC

>  <Isomeric SMILES>
CCN1CCN(CC1)C2=CC=CC3=C2CN(C3=O)[C@H](CCCNC(=O)C4=CC=CS4)C5=CC(=C(C=C5)OC)OC

>  <InChI Std. ID>
InChI=1S/C31H38N4O4S/c1-4-33-15-17-34(18-16-33)26-9-5-8-23-24(26)21-35(31(23)37)25(22-12-13-27(38-2)28(20-22)39-3)10-6-14-32-30(36)29-11-7-19-40-29/h5,7-9,11-13,19-20,25H,4,6,10,14-18,21H2,1-3H3,(H,32,36)/t25-/m1/s1

>  <InChI Key>
DVCVBMAAHFGXPO-RUZDIDTESA-N

