
 CHEMBL569688

 93 97  0  0  0  0  0  0  0  0999 V2000
    2.0220   10.3769   -7.8708 C   0  0  0  0  0
    1.7273    9.2319   -8.8582 C   0  0  0  0  0
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    3.5068   10.1829  -10.4684 C   0  0  0  0  0
    2.0483    7.8722   -8.3714 N   0  0  0  0  0
    1.1879    7.4403   -7.2494 C   0  0  0  0  0
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    1.4552   10.2590   -6.9422 H   0  0  0  0  0
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    4.8564    6.3411   -7.1502 H   0  0  0  0  0
    3.7792    5.5488   -8.3156 H   0  0  0  0  0
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    4.1066    7.8732   -8.8781 H   0  0  0  0  0
    1.4849    6.5046   -4.2420 H   0  0  0  0  0
    2.1191    6.2575   -1.9130 H   0  0  0  0  0
    4.3663    5.3398   -1.2921 H   0  0  0  0  0
    8.4396    3.4088   -3.9122 H   0  0  0  0  0
    7.2249    2.4781   -6.5360 H   0  0  0  0  0
    7.1360    1.6646   -4.9865 H   0  0  0  0  0
    9.6350    1.4098   -5.0009 H   0  0  0  0  0
    9.7037    2.1775   -6.5863 H   0  0  0  0  0
    8.2209   -0.4255   -5.9429 H   0  0  0  0  0
    9.7859   -0.2870   -6.7604 H   0  0  0  0  0
    8.7324    0.4577   -8.7267 H   0  0  0  0  0
    5.9727    0.4301  -11.8849 H   0  0  0  0  0
    4.2003    0.3738  -11.7610 H   0  0  0  0  0
    5.1970   -0.9651  -11.1532 H   0  0  0  0  0
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    4.1569   -0.7610   -8.7531 H   0  0  0  0  0
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    5.2739    2.8109   -9.0583 H   0  0  0  0  0
    4.2144    2.6348  -10.4740 H   0  0  0  0  0
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    9.7697    5.3516   -3.7303 H   0  0  0  0  0
    9.6845    5.8024   -8.6589 H   0  0  0  0  0
    8.1336    4.2957   -7.5785 H   0  0  0  0  0
   11.9958    8.6278   -8.8907 H   0  0  0  0  0
   10.2642    8.3817   -8.6227 H   0  0  0  0  0
   11.2626    7.1259   -9.4549 H   0  0  0  0  0
   12.0469    8.8890   -3.9691 H   0  0  0  0  0
   10.9848    8.9059   -5.3776 H   0  0  0  0  0
   12.7001    8.3451   -5.5118 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL569688

>  <PubChem CID>
23627305

>  <Formula>
C37H46N4O6

>  <Molecular Weight>
642.797000

>  <IUPAC Name>
tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

>  <InChI Std. ID>
InChI=1S/C37H46N4O6/c1-25(26-12-8-7-9-13-26)39-20-22-40(23-21-39)30-15-10-14-28-33(30)35(43)41(34(28)42)29(16-11-19-38-36(44)47-37(2,3)4)27-17-18-31(45-5)32(24-27)46-6/h7-10,12-15,17-18,24-25,29H,11,16,19-23H2,1-6H3,(H,38,44)/t25-,29?/m1/s1

>  <InChI Key>
NGGJCHLWJLXTQR-MIJJZIGMSA-N

