
 CHEMBL568123

 79 83  0  0  0  0  0  0  0  0999 V2000
    6.3190    7.5953    4.3815 C   0  0  0  0  0
    6.8133    6.4688    3.4786 C   0  0  0  0  0
    5.9596    6.2639    2.2998 N   0  0  0  0  0
    6.3614    5.0311    1.5781 C   0  0  0  0  0
    5.5117    4.7611    0.3098 C   0  0  0  0  0
    5.5511    5.9318   -0.6021 N   0  0  0  0  0
    5.1463    7.1711    0.1079 C   0  0  0  0  0
    6.0275    7.4032    1.3546 C   0  0  0  0  0
    4.8680    5.6817   -1.8063 C   0  0  0  0  0
    3.5251    6.0618   -2.0264 C   0  0  0  0  0
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    5.7244    4.1311   -4.9907 C   0  0  0  0  0
    5.4092    3.8470   -6.1311 O   0  0  0  0  0
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   10.4523    6.6780   -6.6952 C   0  0  0  0  0
   10.9971    5.8934   -5.6744 C   0  0  0  0  0
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   11.0952    7.7276   -7.3020 O   0  0  0  0  0
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    8.6524    7.2233   -8.1345 O   0  0  0  0  0
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    6.9081    7.6191    5.3043 H   0  0  0  0  0
    5.2694    7.4496    4.6581 H   0  0  0  0  0
    6.4197    8.5757    3.9063 H   0  0  0  0  0
    6.8109    5.5528    4.0826 H   0  0  0  0  0
    7.8540    6.6589    3.1881 H   0  0  0  0  0
    6.2551    4.1671    2.2452 H   0  0  0  0  0
    7.4191    5.0947    1.2883 H   0  0  0  0  0
    5.9136    3.8702   -0.1873 H   0  0  0  0  0
    4.4763    4.5424    0.6036 H   0  0  0  0  0
    5.2469    8.0343   -0.5609 H   0  0  0  0  0
    4.1032    7.1130    0.4439 H   0  0  0  0  0
    7.0642    7.5804    1.0404 H   0  0  0  0  0
    5.6644    8.3161    1.8383 H   0  0  0  0  0
    2.9505    6.5493   -1.2439 H   0  0  0  0  0
    1.8274    6.1431   -3.3668 H   0  0  0  0  0
    3.0339    4.9954   -5.2389 H   0  0  0  0  0
    7.6252    5.3584   -2.9630 H   0  0  0  0  0
    7.1488    3.7651   -2.2561 H   0  0  0  0  0
    8.7402    3.0087   -4.0978 H   0  0  0  0  0
    7.3466    2.6054   -6.7916 H   0  0  0  0  0
    7.2504    1.5238   -5.4096 H   0  0  0  0  0
    9.7355    1.1664   -5.5536 H   0  0  0  0  0
    9.7959    2.2424   -6.9563 H   0  0  0  0  0
    8.1483    0.7623   -8.1509 H   0  0  0  0  0
    8.1643   -0.3446   -6.7649 H   0  0  0  0  0
   10.5405   -0.6180   -7.1102 H   0  0  0  0  0
    8.9916   -1.0255   -9.5808 H   0  0  0  0  0
    8.9959   -2.1216   -8.1956 H   0  0  0  0  0
   11.2587   -0.8735  -11.0749 H   0  0  0  0  0
   13.3846   -2.4183  -11.4405 H   0  0  0  0  0
   13.5920   -4.2049   -9.5127 H   0  0  0  0  0
    7.4463    5.0904   -6.9821 H   0  0  0  0  0
   11.9969    6.0708   -5.2930 H   0  0  0  0  0
   10.7068    4.2629   -4.3086 H   0  0  0  0  0
   12.7953    8.8343   -7.5148 H   0  0  0  0  0
   13.0849    7.1444   -7.0885 H   0  0  0  0  0
   12.4710    8.3159   -5.8568 H   0  0  0  0  0
    6.9863    8.1849   -8.8232 H   0  0  0  0  0
    6.7672    7.4297   -7.2418 H   0  0  0  0  0
    6.8322    6.4247   -8.7410 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL568123

>  <PubChem CID>
25125764

>  <Formula>
C31H40N4O3S

>  <Molecular Weight>
548.746000

>  <IUPAC Name>
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN1CCN(CC1)C2=CC=CC3=C2CN(C3=O)C(CCCNCC4=CC=CS4)C5=CC(=C(C=C5)OC)OC

>  <Isomeric SMILES>
CCN1CCN(CC1)C2=CC=CC3=C2CN(C3=O)[C@H](CCCNCC4=CC=CS4)C5=CC(=C(C=C5)OC)OC

>  <InChI Std. ID>
InChI=1S/C31H40N4O3S/c1-4-33-15-17-34(18-16-33)28-10-5-9-25-26(28)22-35(31(25)36)27(11-6-14-32-21-24-8-7-19-39-24)23-12-13-29(37-2)30(20-23)38-3/h5,7-10,12-13,19-20,27,32H,4,6,11,14-18,21-22H2,1-3H3/t27-/m1/s1

>  <InChI Key>
NMPBLSGROAKOMM-HHHXNRCGSA-N

