
 CHEMBL2371831

 58 60  0  0  0  0  0  0  0  0999 V2000
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    7.8547   -4.1324   -4.0005 C   0  0  0  0  0
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    4.7441    0.4988    0.0866 N   0  0  0  0  0
    6.0773    0.3312   -0.2003 C   0  0  0  0  0
    6.5014   -0.6322   -0.8326 O   0  0  0  0  0
    6.9829    1.4571    0.3263 C   0  0  0  0  0
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   10.4686    1.8175    0.2195 O   0  0  0  0  0
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    4.6400   -2.1766   -0.9468 H   0  0  0  0  0
    5.1199   -0.2491   -2.7305 H   0  0  0  0  0
    3.4616   -0.5137   -3.2548 H   0  0  0  0  0
    2.8619   -2.3438   -4.4235 H   0  0  0  0  0
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    6.6981   -2.0465   -2.7782 H   0  0  0  0  0
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    7.3521    0.2120    2.0658 H   0  0  0  0  0
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   -2.0019    1.1620   -3.3345 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
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  9 41  1  0  0  0
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 31 58  1  0  0  0
M  CHG  1  11   1
M  END

>  <Chemical Name>
CHEMBL2371831

>  <PubChem CID>
73345598

>  <Formula>
C20H27N6O5+

>  <Molecular Weight>
431.473000

>  <IUPAC Name>
1-[(3S)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butyl]pyridin-1-ium-3-carboxamide

>  <XlogP>
-2.700

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CC[N+]2=CC=CC(=C2)C(=O)N)NC(=O)C3CCC(=O)N3)C(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CC[N+]2=CC=CC(=C2)C(=O)N)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N

>  <InChI Std. ID>
InChI=1S/C20H26N6O5/c21-17(28)12-3-1-8-25(11-12)10-7-14(24-19(30)13-5-6-16(27)23-13)20(31)26-9-2-4-15(26)18(22)29/h1,3,8,11,13-15H,2,4-7,9-10H2,(H5-,21,22,23,24,27,28,29,30)/p+1/t13-,14-,15-/m0/s1

>  <InChI Key>
QUILMVVCZFJPCG-KKUMJFAQSA-O

