
 CHEMBL2371825

 61 63  0  0  0  0  0  0  0  0999 V2000
    1.9562    3.3712    1.9594 C   0  0  0  0  0
    1.6489    4.1210    0.6658 C   0  0  0  0  0
    1.3912    2.9983   -0.3326 C   0  0  0  0  0
    2.3163    1.9524    0.0991 N   0  0  0  0  0
    2.6973    2.1219    1.4951 C   0  0  0  0  0
    2.7077    0.9615   -0.7658 C   0  0  0  0  0
    2.3938    1.0008   -1.9587 O   0  0  0  0  0
    3.5087   -0.2311   -0.1999 C   0  0  0  0  0
    3.6059   -1.3979   -1.2085 C   0  0  0  0  0
    2.3367   -2.2596   -1.3547 C   0  0  0  0  0
    1.0977   -1.5095   -1.8431 C   0  0  0  0  0
   -0.0241   -2.4459   -2.1136 N   0  0  0  0  0
   -0.5230   -2.5507   -3.3678 C   0  0  0  0  0
   -1.6226   -3.3650   -3.6262 C   0  0  0  0  0
   -2.2028   -4.0898   -2.5890 C   0  0  0  0  0
   -1.6726   -3.9769   -1.3066 C   0  0  0  0  0
   -0.5961   -3.1193   -1.0865 C   0  0  0  0  0
   -2.1983   -4.6977   -0.1313 C   0  0  0  0  0
   -1.9133   -4.3072    0.9924 O   0  0  0  0  0
   -2.9513   -5.8138   -0.3372 N   0  0  0  0  0
    4.8487    0.2406    0.1365 N   0  0  0  0  0
    5.5302   -0.2290    1.2426 C   0  0  0  0  0
    5.0057   -0.9914    2.0487 O   0  0  0  0  0
    6.8935    0.4426    1.4707 C   0  0  0  0  0
    7.7703   -0.2677    2.4905 C   0  0  0  0  0
    9.1911    0.1031    2.0742 C   0  0  0  0  0
    9.0568    0.3482    0.5939 C   0  0  0  0  0
    9.9592    0.4721   -0.2128 O   0  0  0  0  0
    7.7184    0.4773    0.2904 N   0  0  0  0  0
   -0.0640    2.4618   -0.2888 C   0  0  0  0  0
   -0.3587    1.2806   -0.1158 O   0  0  0  0  0
   -1.0460    3.3824   -0.5254 N   0  0  0  0  0
    2.5488    3.9690    2.6583 H   0  0  0  0  0
    1.0219    3.0932    2.4602 H   0  0  0  0  0
    2.5368    4.6870    0.3563 H   0  0  0  0  0
    0.8222    4.8258    0.7839 H   0  0  0  0  0
    1.6020    3.3040   -1.3634 H   0  0  0  0  0
    2.4227    1.2382    2.0784 H   0  0  0  0  0
    3.7797    2.2673    1.5448 H   0  0  0  0  0
    3.0053   -0.5903    0.7051 H   0  0  0  0  0
    4.4123   -2.0723   -0.8890 H   0  0  0  0  0
    3.9069   -1.0246   -2.1957 H   0  0  0  0  0
    2.1300   -2.7408   -0.3916 H   0  0  0  0  0
    2.5573   -3.0738   -2.0573 H   0  0  0  0  0
    1.3105   -0.9778   -2.7751 H   0  0  0  0  0
    0.7203   -0.8104   -1.0947 H   0  0  0  0  0
   -0.0521   -1.9657   -4.1535 H   0  0  0  0  0
   -2.0335   -3.4232   -4.6326 H   0  0  0  0  0
   -3.0769   -4.7043   -2.7918 H   0  0  0  0  0
   -0.1771   -2.9630   -0.0955 H   0  0  0  0  0
   -3.0818   -6.2769   -1.2254 H   0  0  0  0  0
   -3.2445   -6.3261    0.4889 H   0  0  0  0  0
    5.3021    0.9026   -0.4814 H   0  0  0  0  0
    6.7128    1.4810    1.7739 H   0  0  0  0  0
    7.6433   -1.3560    2.4342 H   0  0  0  0  0
    7.5468    0.0368    3.5180 H   0  0  0  0  0
    9.5223    1.0273    2.5573 H   0  0  0  0  0
    9.8970   -0.7062    2.2767 H   0  0  0  0  0
    7.4545    0.7466   -0.6476 H   0  0  0  0  0
   -0.8670    4.3495   -0.7605 H   0  0  0  0  0
   -2.0096    3.0717   -0.5071 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 21  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 50  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 59  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
M  CHG  1  12   1
M  END

>  <Chemical Name>
CHEMBL2371825

>  <PubChem CID>
73351706

>  <Formula>
C21H29N6O5+

>  <Molecular Weight>
445.500000

>  <IUPAC Name>
1-[(4S)-5-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]pyridin-1-ium-3-carboxamide

>  <XlogP>
-2.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

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

>  <InChI Std. ID>
InChI=1S/C21H28N6O5/c22-18(29)13-4-1-9-26(12-13)10-2-5-15(25-20(31)14-7-8-17(28)24-14)21(32)27-11-3-6-16(27)19(23)30/h1,4,9,12,14-16H,2-3,5-8,10-11H2,(H5-,22,23,24,25,28,29,30,31)/p+1/t14-,15-,16-/m0/s1

>  <InChI Key>
LHYYFEMGRONARO-JYJNAYRXSA-O

