
 CHEMBL577518

 70 74  0  0  0  0  0  0  0  0999 V2000
    4.2086    6.4706    3.8782 C   0  0  0  0  0
    3.7611    4.9976    3.8133 C   0  0  0  0  0
    2.4554    4.7353    4.5712 C   0  0  0  0  0
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    3.7310    4.3951    2.4598 N   0  0  0  0  0
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    6.1880    3.8421   -2.8010 C   0  0  0  0  0
    6.1318    2.7360   -2.2927 O   0  0  0  0  0
    6.9461    4.2042   -3.8914 N   0  0  0  0  0
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    9.5511    2.4332   -2.8567 C   0  0  0  0  0
   10.7597    2.5016   -2.1537 C   0  0  0  0  0
   11.6924    3.5031   -2.4796 C   0  0  0  0  0
   11.4049    4.4087   -3.5048 C   0  0  0  0  0
   10.1871    4.3429   -4.1875 C   0  0  0  0  0
   12.8628    3.5059   -1.7611 O   0  0  0  0  0
   13.5887    4.7268   -1.7314 C   0  0  0  0  0
   11.1047    1.6715   -1.1162 O   0  0  0  0  0
   10.2080    0.6238   -0.7771 C   0  0  0  0  0
    5.2275    6.5973    3.4997 H   0  0  0  0  0
    4.2111    6.8252    4.9160 H   0  0  0  0  0
    3.5565    7.1386    3.3072 H   0  0  0  0  0
    4.5261    4.4501    4.3841 H   0  0  0  0  0
    1.5363    6.6772    4.2401 H   0  0  0  0  0
   -0.5267    6.1560    5.4598 H   0  0  0  0  0
   -0.8464    3.9257    6.4944 H   0  0  0  0  0
    0.9275    2.2035    6.2910 H   0  0  0  0  0
    3.0080    2.7004    5.0607 H   0  0  0  0  0
    5.7555    3.7892    2.4670 H   0  0  0  0  0
    5.4703    5.3547    1.6944 H   0  0  0  0  0
    6.0808    3.6946    0.0241 H   0  0  0  0  0
    4.8064    2.5968    0.5483 H   0  0  0  0  0
    2.0065    4.8503   -0.5086 H   0  0  0  0  0
    2.3596    3.3192    0.2603 H   0  0  0  0  0
    2.9797    6.0829    1.4261 H   0  0  0  0  0
    1.7451    4.9417    1.9497 H   0  0  0  0  0
    3.2339    6.8558   -0.5835 H   0  0  0  0  0
    3.9905    8.6052   -2.0777 H   0  0  0  0  0
    5.7365    8.1313   -3.8105 H   0  0  0  0  0
    7.4861    2.2769   -4.3894 H   0  0  0  0  0
    8.3338    4.4300   -6.3864 H   0  0  0  0  0
    6.9289    3.3731   -6.5034 H   0  0  0  0  0
    8.5654    2.6907   -6.5260 H   0  0  0  0  0
    8.8075    1.6799   -2.6110 H   0  0  0  0  0
   12.1091    5.1812   -3.7954 H   0  0  0  0  0
    9.9807    5.0882   -4.9537 H   0  0  0  0  0
   14.3691    4.6322   -0.9702 H   0  0  0  0  0
   12.9473    5.5682   -1.4473 H   0  0  0  0  0
   14.0819    4.9121   -2.6907 H   0  0  0  0  0
   10.1912   -0.1374   -1.5636 H   0  0  0  0  0
    9.2014    0.9971   -0.5632 H   0  0  0  0  0
   10.5779    0.1537    0.1393 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL577518

>  <PubChem CID>
23627556

>  <Formula>
C30H33N3O4

>  <Molecular Weight>
499.611000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

>  <InChI Std. ID>
InChI=1S/C30H33N3O4/c1-20(22-9-6-5-7-10-22)31-15-17-32(18-16-31)25-12-8-11-24-28(25)30(35)33(29(24)34)21(2)23-13-14-26(36-3)27(19-23)37-4/h5-14,19-21H,15-18H2,1-4H3/t20-,21+/m1/s1

>  <InChI Key>
ABGDCDADBTYYKP-RTWAWAEBSA-N

