
 CHEMBL271039

 70 74  0  0  0  0  0  0  0  0999 V2000
    3.2711    0.4681   -4.1894 C   0  0  0  0  0
    3.5965    0.5720   -2.7537 C   0  0  0  0  0
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    8.2995   -2.0549   -2.9848 C   0  0  0  0  0
    7.9261   -3.4446   -2.4664 C   0  0  0  0  0
    8.1284   -2.0140   -4.5080 C   0  0  0  0  0
    2.2438    0.1203   -4.3344 H   0  0  0  0  0
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    5.3423    1.1601    0.9621 H   0  0  0  0  0
    4.3987   -2.4663    3.1713 H   0  0  0  0  0
    4.7320   -0.9834    4.0727 H   0  0  0  0  0
    5.6369   -2.8595    5.3398 H   0  0  0  0  0
    6.5206   -3.4774    3.9362 H   0  0  0  0  0
    8.8757   -0.7710    3.9648 H   0  0  0  0  0
    8.3488   -2.2149    3.0867 H   0  0  0  0  0
    6.7984    0.4501    3.2974 H   0  0  0  0  0
    7.6781   -0.1457    1.8913 H   0  0  0  0  0
    7.1326   -1.6820   -0.3145 H   0  0  0  0  0
   10.5625    0.5651   -0.1050 H   0  0  0  0  0
    8.7871    1.5088   -1.9220 H   0  0  0  0  0
    9.6641    3.2171    0.4860 H   0  0  0  0  0
   11.5261    2.0910   -1.1895 H   0  0  0  0  0
   11.6384    3.8270   -0.7916 H   0  0  0  0  0
   12.3198    2.6505   -3.7933 H   0  0  0  0  0
   11.3268    3.3768   -5.9570 H   0  0  0  0  0
    9.1505    4.5613   -6.0090 H   0  0  0  0  0
    7.9293    5.0485   -3.8948 H   0  0  0  0  0
    7.7934    4.1740   -1.3096 H   0  0  0  0  0
    9.1893    5.1852   -0.8596 H   0  0  0  0  0
    7.6579    0.0034   -2.8339 H   0  0  0  0  0
    6.4021   -1.1832   -2.5838 H   0  0  0  0  0
    9.3593   -1.8728   -2.7734 H   0  0  0  0  0
    6.8691   -3.6650   -2.6514 H   0  0  0  0  0
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    7.0764   -2.1219   -4.7943 H   0  0  0  0  0
    8.6937   -2.8197   -4.9883 H   0  0  0  0  0
    8.4934   -1.0641   -4.9131 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL271039

>  <PubChem CID>
11260438

>  <Formula>
C27H34N4O5

>  <Molecular Weight>
494.592000

>  <IUPAC Name>
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC(=CO1)C(C(=O)N2CCOCC2)N3C(C(=O)NC(C3=O)C4CC5=CC=CC=C5C4)CC(C)C

>  <Isomeric SMILES>
CC1=NC(=CO1)[C@H](C(=O)N2CCOCC2)N3[C@@H](C(=O)N[C@@H](C3=O)C4CC5=CC=CC=C5C4)CC(C)C

>  <InChI Std. ID>
InChI=1S/C27H34N4O5/c1-16(2)12-22-25(32)29-23(20-13-18-6-4-5-7-19(18)14-20)26(33)31(22)24(21-15-36-17(3)28-21)27(34)30-8-10-35-11-9-30/h4-7,15-16,20,22-24H,8-14H2,1-3H3,(H,29,32)/t22-,23-,24-/m1/s1

>  <InChI Key>
CDBUNSHQNIFGRK-WXFUMESZSA-N

