
 CHEMBL191346

 64 66  0  0  0  0  0  0  0  0999 V2000
   -0.9275   -0.5151    0.4109 C   0  0  0  0  0
   -1.0310    1.0017    0.5237 C   0  0  0  0  0
    0.1107    1.4875   -0.3747 C   0  0  0  0  0
    1.1371    0.4561   -0.2098 N   0  0  0  0  0
    0.5745   -0.7530    0.3771 C   0  0  0  0  0
    2.4689    0.7383   -0.4083 C   0  0  0  0  0
    2.8556    1.8091   -0.8919 O   0  0  0  0  0
    3.5026   -0.3444   -0.0277 C   0  0  0  0  0
    3.6963   -1.4094   -1.1155 C   0  0  0  0  0
    4.2445   -0.8782   -2.4454 C   0  0  0  0  0
    4.5829   -2.0329   -3.3964 C   0  0  0  0  0
    5.0416   -1.5698   -4.7765 C   0  0  0  0  0
    6.3328   -0.8414   -4.6866 N   0  0  0  0  0
    6.3403    0.5121   -4.6490 C   0  0  0  0  0
    7.5395    1.2102   -4.5519 C   0  0  0  0  0
    8.7442    0.5130   -4.5256 C   0  0  0  0  0
    8.7247   -0.8771   -4.6055 C   0  0  0  0  0
    7.4967   -1.5383   -4.6690 C   0  0  0  0  0
    9.9368   -1.7200   -4.6134 C   0  0  0  0  0
    9.8304   -2.9203   -4.3973 O   0  0  0  0  0
   11.1345   -1.1432   -4.9090 N   0  0  0  0  0
    4.7766    0.3184    0.2760 N   0  0  0  0  0
    5.2414    0.3987    1.5786 C   0  0  0  0  0
    4.6276   -0.0715    2.5312 O   0  0  0  0  0
    6.5298    1.2243    1.7253 C   0  0  0  0  0
    7.2361    1.0316    3.0606 C   0  0  0  0  0
    8.7262    1.0488    2.7257 C   0  0  0  0  0
    8.7590    0.6254    1.2821 C   0  0  0  0  0
    9.7193    0.2330    0.6482 O   0  0  0  0  0
    7.5051    0.8079    0.7481 N   0  0  0  0  0
   -0.3472    1.6238   -1.8417 C   0  0  0  0  0
    0.0762    0.9365   -2.7690 O   0  0  0  0  0
   -1.2975    2.5835   -2.0676 N   0  0  0  0  0
   -1.4150   -1.0404    1.2368 H   0  0  0  0  0
   -1.3867   -0.8526   -0.5263 H   0  0  0  0  0
   -0.8376    1.3004    1.5619 H   0  0  0  0  0
   -2.0216    1.3679    0.2427 H   0  0  0  0  0
    0.4958    2.4606   -0.0483 H   0  0  0  0  0
    0.8358   -1.6288   -0.2209 H   0  0  0  0  0
    0.9775   -0.8707    1.3878 H   0  0  0  0  0
    3.1550   -0.8470    0.8799 H   0  0  0  0  0
    2.7507   -1.9231   -1.3110 H   0  0  0  0  0
    4.3917   -2.1660   -0.7282 H   0  0  0  0  0
    5.1465   -0.2869   -2.2606 H   0  0  0  0  0
    3.5060   -0.2179   -2.9142 H   0  0  0  0  0
    3.6941   -2.6630   -3.5241 H   0  0  0  0  0
    5.3563   -2.6627   -2.9401 H   0  0  0  0  0
    4.3057   -0.9145   -5.2526 H   0  0  0  0  0
    5.2005   -2.4282   -5.4408 H   0  0  0  0  0
    5.3815    1.0237   -4.6746 H   0  0  0  0  0
    7.5351    2.2975   -4.4923 H   0  0  0  0  0
    9.6756    1.0654   -4.4261 H   0  0  0  0  0
    7.4267   -2.6231   -4.7138 H   0  0  0  0  0
   11.2777   -0.1887   -5.2060 H   0  0  0  0  0
   11.9472   -1.7516   -4.9359 H   0  0  0  0  0
    4.9844    1.1239   -0.3064 H   0  0  0  0  0
    6.3001    2.2792    1.5397 H   0  0  0  0  0
    6.9793    0.0692    3.5197 H   0  0  0  0  0
    6.9699    1.8125    3.7811 H   0  0  0  0  0
    9.1480    2.0546    2.8140 H   0  0  0  0  0
    9.2841    0.3487    3.3534 H   0  0  0  0  0
    7.3030    0.5045   -0.1923 H   0  0  0  0  0
   -1.6301    3.2179   -1.3558 H   0  0  0  0  0
   -1.6275    2.7151   -3.0158 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
 11 46  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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 19 21  1  0  0  0
 19 20  2  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 30  1  0  0  0
 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>
CHEMBL191346

>  <PubChem CID>
44398398

>  <Formula>
C22H31N6O5+

>  <Molecular Weight>
459.527000

>  <IUPAC Name>
1-[6-(2-carbamoylpyrrolidin-1-yl)-6-oxo-5-[(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>
C1CC(N(C1)C(=O)C(CCCC[N+]2=CC=CC(=C2)C(=O)N)NC(=O)C3CCC(=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

>  <InChI Key>
GZHUROBPKHYTPP-UHFFFAOYSA-O

