
 CHEMBL319910

 60 64  0  0  0  0  0  0  0  0999 V2000
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    0.0496   -3.9634    2.8223 O   0  0  0  0  0
   -1.0919   -2.2065    3.7353 N   0  0  0  0  0
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    0.4749   -3.2645   -0.4852 C   0  0  0  0  0
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    5.2516   -1.1279   -1.4987 O   0  0  0  0  0
    3.3301   -2.3551   -1.1859 N   0  0  0  0  0
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   -1.9269    3.7960    0.5232 H   0  0  0  0  0
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   -0.5470    2.2814    1.8764 H   0  0  0  0  0
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   -0.4739   -0.2522    3.9821 H   0  0  0  0  0
   -2.8315   -0.7960    2.0855 H   0  0  0  0  0
   -1.9514    0.7117    2.3511 H   0  0  0  0  0
   -1.9396   -0.1982    5.7279 H   0  0  0  0  0
   -3.2294    0.1030    4.5587 H   0  0  0  0  0
   -3.3443   -2.0993    6.1380 H   0  0  0  0  0
   -3.7755   -2.2232    4.4238 H   0  0  0  0  0
   -2.0989   -3.9010    4.4796 H   0  0  0  0  0
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    6.1432   -3.4916   -0.3582 H   0  0  0  0  0
    2.7644   -1.6407   -1.6306 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 28 29  2  0  0  0
 30 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL319910

>  <PubChem CID>
9979180

>  <Formula>
C22H30N4O4

>  <Molecular Weight>
414.506000

>  <IUPAC Name>
(3S,8aR)-7-cyclohexyl-6-[(5R)-2,6-dioxo-1,7-diazaspiro[4.4]nonan-7-yl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)C2=C(C(=O)N3C(C2)CCC3C(=O)N)N4CCC5(C4=O)CCC(=O)N5

>  <Isomeric SMILES>
C1CCC(CC1)C2=C(C(=O)N3[C@@H](C2)CC[C@H]3C(=O)N)N4CC[C@@]5(C4=O)CCC(=O)N5

>  <InChI Std. ID>
InChI=1S/C22H30N4O4/c23-19(28)16-7-6-14-12-15(13-4-2-1-3-5-13)18(20(29)26(14)16)25-11-10-22(21(25)30)9-8-17(27)24-22/h13-14,16H,1-12H2,(H2,23,28)(H,24,27)/t14-,16+,22-/m1/s1

>  <InChI Key>
UHPPHOTXFKINLG-WEBUEUPWSA-N

