
 CHEMBL584545

 78 82  0  0  0  0  0  0  0  0999 V2000
   -0.4187    3.0185   -1.4630 C   0  0  0  0  0
    0.2556    2.3897   -0.2289 C   0  0  0  0  0
    0.0886    0.8679   -0.1694 C   0  0  0  0  0
   -0.0217    0.2402    1.0840 C   0  0  0  0  0
   -0.1818   -1.1441    1.1846 C   0  0  0  0  0
   -0.2198   -1.9273    0.0342 C   0  0  0  0  0
   -0.0923   -1.3276   -1.2157 C   0  0  0  0  0
    0.0618    0.0579   -1.3173 C   0  0  0  0  0
    1.6621    2.7868    0.0019 N   0  0  0  0  0
    1.8126    4.2133    0.3614 C   0  0  0  0  0
    3.2841    4.5857    0.6703 C   0  0  0  0  0
    4.1548    4.2921   -0.4864 N   0  0  0  0  0
    4.0442    2.8664   -0.8819 C   0  0  0  0  0
    2.5703    2.4535   -1.1138 C   0  0  0  0  0
    4.5160    5.2517   -1.4221 C   0  0  0  0  0
    3.8989    6.5274   -1.4487 C   0  0  0  0  0
    4.2139    7.5324   -2.3915 C   0  0  0  0  0
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    6.7687    3.0970   -1.8908 O   0  0  0  0  0
    7.1454    4.3232   -3.8166 N   0  0  0  0  0
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    6.6509   -0.0217   -4.9887 C   0  0  0  0  0
    6.1876    0.0670   -6.3096 C   0  0  0  0  0
    6.3485    1.2736   -7.0026 C   0  0  0  0  0
    6.9957    2.3638   -6.4080 C   0  0  0  0  0
    5.5546   -1.0146   -6.8620 O   0  0  0  0  0
    5.7163   -1.1898   -8.2648 C   0  0  0  0  0
    6.5827   -1.1068   -4.1524 O   0  0  0  0  0
    5.4999   -2.0074   -4.3415 C   0  0  0  0  0
   -0.4360    4.1106   -1.3956 H   0  0  0  0  0
   -1.4604    2.6856   -1.5412 H   0  0  0  0  0
    0.0758    2.7520   -2.4020 H   0  0  0  0  0
   -0.3251    2.7650    0.6269 H   0  0  0  0  0
    0.0209    0.8343    1.9945 H   0  0  0  0  0
   -0.2709   -1.6099    2.1623 H   0  0  0  0  0
   -0.3400   -3.0044    0.1119 H   0  0  0  0  0
   -0.1078   -1.9385   -2.1146 H   0  0  0  0  0
    0.1735    0.4905   -2.3076 H   0  0  0  0  0
    1.2144    4.4300    1.2540 H   0  0  0  0  0
    1.4476    4.8571   -0.4472 H   0  0  0  0  0
    3.3639    5.6248    1.0067 H   0  0  0  0  0
    3.6307    3.9834    1.5206 H   0  0  0  0  0
    4.5662    2.6225   -1.8060 H   0  0  0  0  0
    4.4808    2.2513   -0.0852 H   0  0  0  0  0
    2.2361    2.9387   -2.0382 H   0  0  0  0  0
    2.5701    1.3724   -1.2889 H   0  0  0  0  0
    3.1237    6.7829   -0.7312 H   0  0  0  0  0
    3.7035    8.4926   -2.3445 H   0  0  0  0  0
    5.4138    8.0451   -4.1196 H   0  0  0  0  0
    8.5792    4.0870   -5.2953 H   0  0  0  0  0
   10.0922    2.5821   -4.1020 H   0  0  0  0  0
    9.0542    2.5703   -2.6889 H   0  0  0  0  0
    9.3173    5.0815   -2.4953 H   0  0  0  0  0
   10.4259    5.0352   -3.8671 H   0  0  0  0  0
   11.9351    3.4945   -2.5676 H   0  0  0  0  0
   10.7961    3.5324   -1.2128 H   0  0  0  0  0
   12.2065    5.8524   -2.3386 H   0  0  0  0  0
   12.5711    5.0888   -0.9423 H   0  0  0  0  0
    7.6568    0.9722   -3.3812 H   0  0  0  0  0
    5.9589    1.4013   -8.0078 H   0  0  0  0  0
    7.0884    3.2914   -6.9719 H   0  0  0  0  0
    5.3896   -2.2051   -8.5111 H   0  0  0  0  0
    6.7652   -1.0938   -8.5652 H   0  0  0  0  0
    5.0801   -0.4956   -8.8221 H   0  0  0  0  0
    5.7254   -2.7211   -5.1394 H   0  0  0  0  0
    4.5535   -1.4854   -4.5188 H   0  0  0  0  0
    5.3860   -2.5836   -3.4177 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL584545

>  <PubChem CID>
23627251

>  <Formula>
C32H38N4O4

>  <Molecular Weight>
542.680000

>  <IUPAC Name>
2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=CC=C1)N2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)C(CCCN)C5=CC(=C(C=C5)OC)OC

>  <Isomeric SMILES>
C[C@H](C1=CC=CC=C1)N2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)C(CCCN)C5=CC(=C(C=C5)OC)OC

>  <InChI Std. ID>
InChI=1S/C32H38N4O4/c1-22(23-9-5-4-6-10-23)34-17-19-35(20-18-34)27-12-7-11-25-30(27)32(38)36(31(25)37)26(13-8-16-33)24-14-15-28(39-2)29(21-24)40-3/h4-7,9-12,14-15,21-22,26H,8,13,16-20,33H2,1-3H3/t22-,26?/m1/s1

>  <InChI Key>
DCILHRAUYUGNNL-FPSALIRRSA-N

