
 CHEMBL2112923

 95100  0  0  0  0  0  0  0  0999 V2000
    2.4264   -0.0242    5.4218 C   0  0  0  0  0
    2.7365   -0.5939    6.8092 C   0  0  0  0  0
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    5.9334    3.2154    0.0806 H   0  0  0  0  0
    3.3751    4.2848   -0.2024 H   0  0  0  0  0
    5.4042    4.5454    2.1011 H   0  0  0  0  0
    3.6887    4.9649    2.2614 H   0  0  0  0  0
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    4.5495    6.3296   -1.1745 H   0  0  0  0  0
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    2.5807    8.7669    3.2742 H   0  0  0  0  0
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    0.1775    7.9224   -0.1852 H   0  0  0  0  0
    2.0427    6.6446   -1.1836 H   0  0  0  0  0
    8.6200    2.2683   -2.1784 H   0  0  0  0  0
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    8.4467    7.6485   -1.2186 H   0  0  0  0  0
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   10.1109    5.9252   -4.7838 H   0  0  0  0  0
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    8.4643   -1.3757   -4.4033 H   0  0  0  0  0
   10.6480   -2.0534   -3.3908 H   0  0  0  0  0
   11.6232   -3.4483   -1.1594 H   0  0  0  0  0
   10.8337   -4.7072    0.8352 H   0  0  0  0  0
    8.4183   -4.9908    1.2667 H   0  0  0  0  0
    6.7379   -4.0201   -0.2750 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2112923

>  <PubChem CID>
71458042

>  <Formula>
C39H44N6O6

>  <Molecular Weight>
692.817000

>  <IUPAC Name>
(2S,5S,8S,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(2-morpholin-4-yl-2-oxoethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCN1C(=O)CC2CC(=O)NC(C(=O)NC(C(=O)NC(CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65

>  <Isomeric SMILES>
C1COCCN1C(=O)C[C@@H]2CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65

>  <InChI Std. ID>
InChI=1S/C39H44N6O6/c46-35-22-28(23-36(47)45-15-17-51-18-16-45)37(48)41-25-30(19-26-9-3-1-4-10-26)42-38(49)33(20-27-11-5-2-6-12-27)44-39(50)34(43-35)21-29-24-40-32-14-8-7-13-31(29)32/h1-14,24,28,30,33-34,40H,15-23,25H2,(H,41,48)(H,42,49)(H,43,46)(H,44,50)/t28-,30-,33-,34-/m0/s1

>  <InChI Key>
NFVKJEFFJVAPHY-PMPXORTOSA-N

