
 CHEMBL370700

 55 57  0  0  0  0  0  0  0  0999 V2000
    3.8884    1.2212   -4.6910 C   0  0  0  0  0
    4.5910    1.9687   -3.5635 C   0  0  0  0  0
    4.8241    0.8764   -2.5163 C   0  0  0  0  0
    3.6345    0.0196   -2.6667 N   0  0  0  0  0
    2.9888    0.2448   -3.9536 C   0  0  0  0  0
    3.0874   -0.8828   -1.7832 C   0  0  0  0  0
    2.1214   -1.5709   -2.1071 O   0  0  0  0  0
    3.6773   -1.0033   -0.3694 C   0  0  0  0  0
    2.7110   -1.7818    0.5539 C   0  0  0  0  0
    1.4465   -1.0286    0.8170 N   0  0  0  0  0
    0.3382   -1.2941    0.0840 C   0  0  0  0  0
   -0.8368   -0.5793    0.2846 C   0  0  0  0  0
   -0.8968    0.3759    1.2915 C   0  0  0  0  0
    0.2246    0.5936    2.0887 C   0  0  0  0  0
    1.3978   -0.1227    1.8267 C   0  0  0  0  0
    0.2494    1.5247    3.2375 C   0  0  0  0  0
    1.2444    1.5671    3.9496 O   0  0  0  0  0
   -0.8318    2.3174    3.4811 N   0  0  0  0  0
    4.9695   -1.6827   -0.4486 N   0  0  0  0  0
    5.8854   -1.5842    0.5789 C   0  0  0  0  0
    5.6163   -0.9434    1.5905 O   0  0  0  0  0
    7.1938   -2.3523    0.3300 C   0  0  0  0  0
    8.2210   -2.2399    1.4480 C   0  0  0  0  0
    8.8998   -3.6075    1.4809 C   0  0  0  0  0
    7.8481   -4.5257    0.9231 C   0  0  0  0  0
    7.8378   -5.7419    0.9681 O   0  0  0  0  0
    6.8994   -3.7614    0.2840 N   0  0  0  0  0
    6.1160    0.0685   -2.7896 C   0  0  0  0  0
    6.1519   -1.1624   -2.7809 O   0  0  0  0  0
    7.2758    0.7747   -2.9047 N   0  0  0  0  0
    3.3284    1.8834   -5.3573 H   0  0  0  0  0
    4.6232    0.6735   -5.2943 H   0  0  0  0  0
    3.9138    2.7307   -3.1565 H   0  0  0  0  0
    5.4940    2.4750   -3.9139 H   0  0  0  0  0
    4.8828    1.2817   -1.5021 H   0  0  0  0  0
    2.8569   -0.6984   -4.4915 H   0  0  0  0  0
    2.0021    0.6815   -3.7607 H   0  0  0  0  0
    3.8251    0.0039    0.0348 H   0  0  0  0  0
    3.1632   -1.9753    1.5355 H   0  0  0  0  0
    2.4412   -2.7599    0.1406 H   0  0  0  0  0
    0.3944   -2.0766   -0.6679 H   0  0  0  0  0
   -1.7077   -0.7825   -0.3373 H   0  0  0  0  0
   -1.8312    0.9090    1.4475 H   0  0  0  0  0
    2.3025    0.0067    2.4205 H   0  0  0  0  0
   -1.6780    2.3698    2.9336 H   0  0  0  0  0
   -0.7810    2.9296    4.2883 H   0  0  0  0  0
    5.3287   -1.9680   -1.3682 H   0  0  0  0  0
    7.6248   -2.0601   -0.6328 H   0  0  0  0  0
    7.7468   -2.0469    2.4187 H   0  0  0  0  0
    8.9360   -1.4315    1.2706 H   0  0  0  0  0
    9.7760   -3.6362    0.8255 H   0  0  0  0  0
    9.1776   -3.8972    2.4976 H   0  0  0  0  0
    6.1683   -4.2093   -0.2543 H   0  0  0  0  0
    7.3245    1.7813   -2.9962 H   0  0  0  0  0
    8.1207    0.2571   -3.1222 H   0  0  0  0  0
  1  5  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 28  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 19  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 44  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 53  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
M  CHG  1  10   1
M  END

>  <Chemical Name>
CHEMBL370700

>  <PubChem CID>
10387244

>  <Formula>
C19H25N6O5+

>  <Molecular Weight>
417.446000

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

>  <XlogP>
-3.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C19H24N6O5/c20-16(27)11-3-1-7-24(9-11)10-13(23-18(29)12-5-6-15(26)22-12)19(30)25-8-2-4-14(25)17(21)28/h1,3,7,9,12-14H,2,4-6,8,10H2,(H5-,20,21,22,23,26,27,28,29)/p+1

>  <InChI Key>
FSAYHTLBOLVRDW-UHFFFAOYSA-O

