
 CHEMBL362358

 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.1514   -0.5789    0.4729 C   0  0  0  0  0
   -1.2948    0.8623   -0.0060 C   0  0  0  0  0
   -0.1681    0.9930   -1.0268 C   0  0  0  0  0
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    2.2194    0.4554   -0.6803 C   0  0  0  0  0
    2.5736    1.4398   -1.3376 O   0  0  0  0  0
    3.2948   -0.4859   -0.1085 C   0  0  0  0  0
    3.9528   -1.3031   -1.2375 C   0  0  0  0  0
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    5.7841    0.2553   -1.9797 N   0  0  0  0  0
    6.9691   -0.3668   -1.7708 C   0  0  0  0  0
    8.1084    0.3678   -1.4397 C   0  0  0  0  0
    8.0276    1.7516   -1.3125 C   0  0  0  0  0
    6.8012    2.3716   -1.5260 C   0  0  0  0  0
    5.6928    1.6034   -1.8743 C   0  0  0  0  0
    6.5663    3.8081   -1.3094 C   0  0  0  0  0
    5.4690    4.1705   -0.9059 O   0  0  0  0  0
    7.5766    4.6758   -1.5889 N   0  0  0  0  0
    4.2464    0.3171    0.6608 N   0  0  0  0  0
    5.1677   -0.2789    1.4995 C   0  0  0  0  0
    5.3036   -1.4972    1.5427 O   0  0  0  0  0
    5.9126    0.6795    2.4441 C   0  0  0  0  0
    7.2746    0.1187    2.8386 C   0  0  0  0  0
    8.1297    1.3521    3.0916 C   0  0  0  0  0
    7.4926    2.3858    2.2047 C   0  0  0  0  0
    7.9770    3.4477    1.8635 O   0  0  0  0  0
    6.2395    1.9449    1.8352 N   0  0  0  0  0
   -0.5072    0.3955   -2.4150 C   0  0  0  0  0
    0.2503   -0.3518   -3.0342 O   0  0  0  0  0
   -1.6912    0.7804   -2.9761 N   0  0  0  0  0
   -1.6106   -0.7465    1.4511 H   0  0  0  0  0
   -1.6263   -1.2583   -0.2446 H   0  0  0  0  0
   -1.1061    1.5427    0.8348 H   0  0  0  0  0
   -2.2948    1.0749   -0.3904 H   0  0  0  0  0
    0.1459    2.0320   -1.1722 H   0  0  0  0  0
    0.6270   -1.8085    0.1566 H   0  0  0  0  0
    0.7765   -0.6259    1.4872 H   0  0  0  0  0
    2.8499   -1.1908    0.5996 H   0  0  0  0  0
    3.1773   -1.9460   -1.6748 H   0  0  0  0  0
    4.7003   -1.9836   -0.8152 H   0  0  0  0  0
    3.8879    0.1330   -2.9069 H   0  0  0  0  0
    4.9494   -1.2360   -3.1507 H   0  0  0  0  0
    6.9955   -1.4487   -1.8692 H   0  0  0  0  0
    9.0554   -0.1408   -1.2657 H   0  0  0  0  0
    8.9008    2.3224   -1.0021 H   0  0  0  0  0
    4.7247    2.0592   -2.0614 H   0  0  0  0  0
    8.4990    4.4200   -1.9106 H   0  0  0  0  0
    7.4162    5.6582   -1.3916 H   0  0  0  0  0
    3.9949    1.2850    0.8456 H   0  0  0  0  0
    5.2881    0.8753    3.3227 H   0  0  0  0  0
    7.7149   -0.4602    2.0156 H   0  0  0  0  0
    7.2224   -0.5422    3.7092 H   0  0  0  0  0
    8.0612    1.6831    4.1322 H   0  0  0  0  0
    9.1730    1.1861    2.8126 H   0  0  0  0  0
    5.6026    2.6160    1.4169 H   0  0  0  0  0
   -2.3626    1.3931   -2.5345 H   0  0  0  0  0
   -1.9327    0.3947   -3.8814 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
  8 20  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
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 25 26  1  0  0  0
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 29 30  2  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
M  CHG  1  11   1
M  END

>  <Chemical Name>
CHEMBL362358

>  <PubChem CID>
44398430

>  <Formula>
C20H27N6O5+

>  <Molecular Weight>
431.473000

>  <IUPAC Name>
1-[4-(2-carbamoylpyrrolidin-1-yl)-4-oxo-3-[(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>
C1CC(N(C1)C(=O)C(CC[N+]2=CC=CC(=C2)C(=O)N)NC(=O)C3CCC(=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

>  <InChI Key>
QUILMVVCZFJPCG-UHFFFAOYSA-O

