
 CHEMBL2371830

 64 66  0  0  0  0  0  0  0  0999 V2000
   -0.9002   -0.1965    0.5247 C   0  0  0  0  0
   -0.9685    1.3227    0.4013 C   0  0  0  0  0
    0.2232    1.6511   -0.4973 C   0  0  0  0  0
    1.2070    0.6248   -0.1681 N   0  0  0  0  0
    0.5951   -0.4803    0.5583 C   0  0  0  0  0
    2.5453    0.8283   -0.4007 C   0  0  0  0  0
    2.9745    1.8607   -0.9305 O   0  0  0  0  0
    3.5188   -0.3169   -0.0620 C   0  0  0  0  0
    3.5959   -1.3429   -1.2057 C   0  0  0  0  0
    4.0593   -0.7685   -2.5527 C   0  0  0  0  0
    4.0608   -1.8438   -3.6455 C   0  0  0  0  0
    4.3869   -1.2877   -5.0307 C   0  0  0  0  0
    5.8159   -0.8892   -5.1063 N   0  0  0  0  0
    6.1674    0.4094   -4.9515 C   0  0  0  0  0
    7.5056    0.7907   -5.0069 C   0  0  0  0  0
    8.4891   -0.1693   -5.2311 C   0  0  0  0  0
    8.1095   -1.4975   -5.4019 C   0  0  0  0  0
    6.7570   -1.8344   -5.3515 C   0  0  0  0  0
    9.0583   -2.5936   -5.6741 C   0  0  0  0  0
    8.6510   -3.6191   -6.2009 O   0  0  0  0  0
   10.3556   -2.4404   -5.2881 N   0  0  0  0  0
    4.8343    0.2720    0.2162 N   0  0  0  0  0
    5.3787    0.2057    1.4854 C   0  0  0  0  0
    4.8758   -0.4662    2.3831 O   0  0  0  0  0
    6.7387    0.9063    1.6437 C   0  0  0  0  0
    6.7663    2.3817    1.2772 C   0  0  0  0  0
    7.8928    2.9501    2.1441 C   0  0  0  0  0
    7.8772    2.0453    3.3519 C   0  0  0  0  0
    8.4183    2.2503    4.4209 O   0  0  0  0  0
    7.1806    0.9108    3.0115 N   0  0  0  0  0
   -0.1539    1.5845   -1.9927 C   0  0  0  0  0
    0.1490    0.6616   -2.7467 O   0  0  0  0  0
   -0.9023    2.6344   -2.4497 N   0  0  0  0  0
   -1.4165   -0.5755    1.4115 H   0  0  0  0  0
   -1.3544   -0.6630   -0.3575 H   0  0  0  0  0
   -0.8191    1.7710    1.3918 H   0  0  0  0  0
   -1.9327    1.6629    0.0131 H   0  0  0  0  0
    0.6275    2.6478   -0.2879 H   0  0  0  0  0
    0.8429   -1.4365    0.0909 H   0  0  0  0  0
    0.9797   -0.4712    1.5833 H   0  0  0  0  0
    3.1647   -0.8276    0.8374 H   0  0  0  0  0
    2.6117   -1.8047   -1.3447 H   0  0  0  0  0
    4.2834   -2.1464   -0.9114 H   0  0  0  0  0
    5.0652   -0.3503   -2.4425 H   0  0  0  0  0
    3.3954    0.0460   -2.8622 H   0  0  0  0  0
    3.0665   -2.3042   -3.6911 H   0  0  0  0  0
    4.7684   -2.6371   -3.3772 H   0  0  0  0  0
    3.7679   -0.4200   -5.2828 H   0  0  0  0  0
    4.2254   -2.0478   -5.8039 H   0  0  0  0  0
    5.3730    1.1303   -4.7759 H   0  0  0  0  0
    7.7800    1.8372   -4.8845 H   0  0  0  0  0
    9.5304    0.1376   -5.3021 H   0  0  0  0  0
    6.4114   -2.8557   -5.4938 H   0  0  0  0  0
   10.7124   -1.6905   -4.7129 H   0  0  0  0  0
   10.9774   -3.2292   -5.4404 H   0  0  0  0  0
    5.0628    1.0847   -0.3466 H   0  0  0  0  0
    7.4805    0.3421    1.0662 H   0  0  0  0  0
    5.8174    2.8691    1.5345 H   0  0  0  0  0
    6.9453    2.5488    0.2103 H   0  0  0  0  0
    8.8642    2.8629    1.6474 H   0  0  0  0  0
    7.7015    3.9875    2.4269 H   0  0  0  0  0
    7.0238    0.1556    3.6718 H   0  0  0  0  0
   -1.0117    3.4945   -1.9280 H   0  0  0  0  0
   -1.1476    2.6448   -3.4317 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 22  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
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 17 18  2  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
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 21 55  1  0  0  0
 22 23  1  0  0  0
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 23 25  1  0  0  0
 23 24  2  0  0  0
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 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 27 61  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 62  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  CHG  1  13   1
M  END

>  <Chemical Name>
CHEMBL2371830

>  <PubChem CID>
73345597

>  <Formula>
C22H31N6O5+

>  <Molecular Weight>
459.527000

>  <IUPAC Name>
1-[(5S)-6-[(2S)-2-carbamoylpyrrolidin-1-yl]-6-oxo-5-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexyl]pyridin-1-ium-3-carboxamide

>  <XlogP>
-2.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CCCC[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](CCCC[N+]2=CC=CC(=C2)C(=O)N)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N

>  <InChI Std. ID>
InChI=1S/C22H30N6O5/c23-19(30)14-5-3-11-27(13-14)10-2-1-6-16(26-21(32)15-8-9-18(29)25-15)22(33)28-12-4-7-17(28)20(24)31/h3,5,11,13,15-17H,1-2,4,6-10,12H2,(H5-,23,24,25,26,29,30,31,32)/p+1/t15-,16-,17-/m0/s1

>  <InChI Key>
GZHUROBPKHYTPP-ULQDDVLXSA-O

