
 CHEMBL2371826

 62 63  0  0  0  0  0  0  0  0999 V2000
    0.7999    3.9419    0.9317 C   0  0  0  0  0
    0.2334    2.6656    1.5378 C   0  0  0  0  0
    1.3383    1.6337    1.2992 C   0  0  0  0  0
    2.0259    2.1039    0.0900 N   0  0  0  0  0
    1.5641    3.4322   -0.2783 C   0  0  0  0  0
    2.7546    1.3541   -0.8073 C   0  0  0  0  0
    3.1650    1.8510   -1.8641 O   0  0  0  0  0
    3.2820   -0.0241   -0.3949 C   0  0  0  0  0
    3.2818   -0.9206   -1.6473 C   0  0  0  0  0
    3.8028   -2.2832   -1.3360 N   0  0  0  0  0
    2.9824   -3.2083   -0.7896 C   0  0  0  0  0
    3.4728   -4.4594   -0.4242 C   0  0  0  0  0
    4.8195   -4.7589   -0.6144 C   0  0  0  0  0
    5.6492   -3.8006   -1.1892 C   0  0  0  0  0
    5.1078   -2.5685   -1.5610 C   0  0  0  0  0
    7.1078   -3.9641   -1.3752 C   0  0  0  0  0
    7.7929   -3.0017   -1.6961 O   0  0  0  0  0
    7.6710   -5.1902   -1.1776 N   0  0  0  0  0
    4.6563    0.2267    0.0982 N   0  0  0  0  0
    5.3157   -0.6294    0.9488 C   0  0  0  0  0
    4.7657   -1.6145    1.4340 O   0  0  0  0  0
    6.7632   -0.2354    1.2838 C   0  0  0  0  0
    7.5951   -1.4474    1.6924 C   0  0  0  0  0
    9.0040   -1.1427    1.1973 C   0  0  0  0  0
    8.7823   -0.1409    0.0975 C   0  0  0  0  0
    9.6224    0.2931   -0.6700 O   0  0  0  0  0
    7.4729    0.2863    0.1410 N   0  0  0  0  0
    2.2869    1.5351    2.5044 C   0  0  0  0  0
    2.8832    2.4887    2.9964 O   0  0  0  0  0
    2.5134    0.2654    2.9558 N   0  0  0  0  0
   -0.1131   -1.3701    0.2137 C   0  0  0  0  0
    0.3168   -1.1220   -0.9605 O   0  0  0  0  0
   -1.5917   -1.0254    0.5658 C   0  0  0  0  0
   -2.3242   -2.1561    0.7194 F   0  0  0  0  0
   -1.6424   -0.3218    1.7286 F   0  0  0  0  0
   -2.1745   -0.2660   -0.3969 F   0  0  0  0  0
    0.6429   -1.8117    1.1444 O   0  0  0  0  0
    0.0248    4.6654    0.6633 H   0  0  0  0  0
    1.4838    4.4229    1.6399 H   0  0  0  0  0
   -0.6671    2.3733    0.9819 H   0  0  0  0  0
   -0.0434    2.7857    2.5895 H   0  0  0  0  0
    0.8934    0.6654    1.1124 H   0  0  0  0  0
    2.4101    4.0722   -0.5457 H   0  0  0  0  0
    0.9061    3.3337   -1.1496 H   0  0  0  0  0
    2.7023   -0.4819    0.4001 H   0  0  0  0  0
    3.9351   -0.5104   -2.4287 H   0  0  0  0  0
    2.3032   -1.0397   -2.1138 H   0  0  0  0  0
    1.9455   -2.9373   -0.6354 H   0  0  0  0  0
    2.8040   -5.1800    0.0414 H   0  0  0  0  0
    5.1938   -5.7199   -0.2767 H   0  0  0  0  0
    5.7158   -1.7785   -1.9941 H   0  0  0  0  0
    7.1734   -6.0435   -0.9740 H   0  0  0  0  0
    8.6717   -5.2635   -1.3296 H   0  0  0  0  0
    5.0859    1.1145   -0.1433 H   0  0  0  0  0
    6.7592    0.5332    2.0637 H   0  0  0  0  0
    7.2360   -2.3631    1.2075 H   0  0  0  0  0
    7.5644   -1.6270    2.7718 H   0  0  0  0  0
    9.6089   -0.6796    1.9822 H   0  0  0  0  0
    9.5006   -2.0385    0.8158 H   0  0  0  0  0
    7.2202    1.0928   -0.4159 H   0  0  0  0  0
    2.0363   -0.5562    2.5793 H   0  0  0  0  0
    3.1360    0.1291    3.7396 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 43  1  0  0  0
  5 44  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 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 51  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  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 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 60  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 37  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
M  CHG  2  10   1  37  -1
M  END

>  <Chemical Name>
CHEMBL2371826

>  <PubChem CID>
73356247

>  <Formula>
C21H25F3N6O7

>  <Molecular Weight>
530.461000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <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.C(=O)(C(F)(F)F)[O-]

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

>  <InChI Std. ID>
InChI=1S/C19H24N6O5.C2HF3O2/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;3-2(4,5)1(6)7/h1,3,7,9,12-14H,2,4-6,8,10H2,(H5-,20,21,22,23,26,27,28,29);(H,6,7)/t12-,13-,14-;/m0./s1

>  <InChI Key>
BQBBAKFIEQKJAL-JKBZPBJLSA-N

