
 CHEMBL381503

 87 92  0  0  0  0  0  0  0  0999 V2000
   -1.2048    1.2212   -3.2483 C   0  0  0  0  0
   -2.2596    1.2936   -2.1570 C   0  0  0  0  0
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    1.2504   -1.9283    8.2517 Cl  0  0  0  0  0
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   -2.9141   -2.4387    0.5918 H   0  0  0  0  0
    0.6291   -3.5980    1.4121 H   0  0  0  0  0
   -0.4082   -3.3585    0.0186 H   0  0  0  0  0
    0.6166   -1.3435    2.0399 H   0  0  0  0  0
    1.2342   -1.4847    0.4100 H   0  0  0  0  0
    0.3362   -5.0330    2.6070 H   0  0  0  0  0
   -0.1985   -6.8338    4.3097 H   0  0  0  0  0
   -1.8143   -6.1991    4.4527 H   0  0  0  0  0
   -2.2393   -4.1580    5.7300 H   0  0  0  0  0
   -1.4028   -2.5368    7.3882 H   0  0  0  0  0
    2.6371   -3.8124    6.6190 H   0  0  0  0  0
    1.8134   -5.4431    4.9623 H   0  0  0  0  0
   -1.8257   -6.9819    1.9392 H   0  0  0  0  0
   -1.7009   -7.9393   -0.2784 H   0  0  0  0  0
    1.1294   -7.5689   -1.3865 H   0  0  0  0  0
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    1.2456  -10.8693   -4.9500 H   0  0  0  0  0
    0.7540  -12.8803   -3.5849 H   0  0  0  0  0
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   -0.6675   -9.0019    1.6408 H   0  0  0  0  0
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    0.7840    1.0343    0.1759 H   0  0  0  0  0
    2.1701    1.8323    2.2325 H   0  0  0  0  0
    1.8600    0.1368    2.6872 H   0  0  0  0  0
    0.8929    0.7671    4.7986 H   0  0  0  0  0
    2.0661    2.1081    4.6336 H   0  0  0  0  0
   -0.3633    2.9996    4.7696 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL381503

>  <PubChem CID>
44408252

>  <Formula>
C34H44ClN5O3

>  <Molecular Weight>
606.208000

>  <IUPAC Name>
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(2-oxoimidazolidin-1-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)C2(CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C4CC5=CC=CC=C5CN4)CN6CCNC6=O

>  <Isomeric SMILES>
C1CCC(CC1)C2(CCN(CC2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)[C@H]4CC5=CC=CC=C5CN4)CN6CCNC6=O

>  <InChI Std. ID>
InChI=1S/C34H44ClN5O3/c35-28-12-10-24(11-13-28)20-30(38-31(41)29-21-25-6-4-5-7-26(25)22-37-29)32(42)39-17-14-34(15-18-39,27-8-2-1-3-9-27)23-40-19-16-36-33(40)43/h4-7,10-13,27,29-30,37H,1-3,8-9,14-23H2,(H,36,43)(H,38,41)/t29-,30-/m1/s1

>  <InChI Key>
BBYTXRAQNPWSMC-LOYHVIPDSA-N

