
 CHEMBL190578

 61 63  0  0  0  0  0  0  0  0999 V2000
    0.3868    1.9274    2.0667 C   0  0  0  0  0
    0.3531    3.0473    1.0335 C   0  0  0  0  0
    0.7067    2.3418   -0.2747 C   0  0  0  0  0
    1.6162    1.2685    0.1448 N   0  0  0  0  0
    1.5046    1.0180    1.5761 C   0  0  0  0  0
    2.4521    0.6443   -0.7582 C   0  0  0  0  0
    2.3986    0.9108   -1.9618 O   0  0  0  0  0
    3.4725   -0.3832   -0.1979 C   0  0  0  0  0
    3.7640   -1.4965   -1.2195 C   0  0  0  0  0
    2.5823   -2.4171   -1.5095 C   0  0  0  0  0
    3.0107   -3.4654   -2.5335 C   0  0  0  0  0
    1.8556   -4.3271   -2.8654 N   0  0  0  0  0
    1.6224   -5.4482   -2.1459 C   0  0  0  0  0
    0.5416   -6.2676   -2.4523 C   0  0  0  0  0
   -0.3024   -5.9309   -3.5087 C   0  0  0  0  0
   -0.0476   -4.7735   -4.2427 C   0  0  0  0  0
    1.0495   -3.9850   -3.8989 C   0  0  0  0  0
   -0.8605   -4.3053   -5.3856 C   0  0  0  0  0
   -0.5142   -3.2988   -5.9939 O   0  0  0  0  0
   -1.9800   -4.9958   -5.7347 N   0  0  0  0  0
    4.6934    0.2881    0.2770 N   0  0  0  0  0
    5.8524    0.4640   -0.4575 C   0  0  0  0  0
    5.9979    0.0825   -1.6140 O   0  0  0  0  0
    6.9495    1.2728    0.2454 C   0  0  0  0  0
    6.8253    2.7618   -0.0279 C   0  0  0  0  0
    7.5034    3.4093    1.1761 C   0  0  0  0  0
    7.3457    2.3707    2.2565 C   0  0  0  0  0
    7.6210    2.4943    3.4359 O   0  0  0  0  0
    6.8753    1.2061    1.6847 N   0  0  0  0  0
   -0.5396    1.7467   -0.9618 C   0  0  0  0  0
   -1.5176    1.3004   -0.3706 O   0  0  0  0  0
   -0.4429    1.6266   -2.3206 N   0  0  0  0  0
    0.5620    2.2932    3.0825 H   0  0  0  0  0
   -0.5668    1.3869    2.0704 H   0  0  0  0  0
    1.1297    3.7830    1.2762 H   0  0  0  0  0
   -0.6109    3.5643    1.0089 H   0  0  0  0  0
    1.2118    3.0225   -0.9697 H   0  0  0  0  0
    1.2740   -0.0363    1.7572 H   0  0  0  0  0
    2.4605    1.2644    2.0472 H   0  0  0  0  0
    3.0474   -0.8604    0.6901 H   0  0  0  0  0
    4.5992   -2.1081   -0.8536 H   0  0  0  0  0
    4.0745   -1.0617   -2.1765 H   0  0  0  0  0
    1.7345   -1.8419   -1.8987 H   0  0  0  0  0
    2.2425   -2.9023   -0.5874 H   0  0  0  0  0
    3.8108   -4.1069   -2.1465 H   0  0  0  0  0
    3.3699   -3.0092   -3.4633 H   0  0  0  0  0
    2.3033   -5.6765   -1.3303 H   0  0  0  0  0
    0.3579   -7.1690   -1.8693 H   0  0  0  0  0
   -1.1387   -6.5851   -3.7379 H   0  0  0  0  0
    1.2989   -3.0721   -4.4364 H   0  0  0  0  0
   -2.3556   -5.8099   -5.2722 H   0  0  0  0  0
   -2.5161   -4.6360   -6.5179 H   0  0  0  0  0
    4.6449    0.8125    1.1459 H   0  0  0  0  0
    7.9302    0.8814   -0.0499 H   0  0  0  0  0
    5.7727    3.0694   -0.0711 H   0  0  0  0  0
    7.2896    3.0527   -0.9754 H   0  0  0  0  0
    8.5695    3.5723    0.9918 H   0  0  0  0  0
    7.0174    4.3456    1.4591 H   0  0  0  0  0
    6.9650    0.3518    2.2234 H   0  0  0  0  0
    0.4692    1.6591   -2.7678 H   0  0  0  0  0
   -1.2029    1.1705   -2.8070 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>
CHEMBL190578

>  <PubChem CID>
44398328

>  <Formula>
C21H29N6O5+

>  <Molecular Weight>
445.500000

>  <IUPAC Name>
1-[5-(2-carbamoylpyrrolidin-1-yl)-5-oxo-4-[(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>
C1CC(N(C1)C(=O)C(CCC[N+]2=CC=CC(=C2)C(=O)N)NC(=O)C3CCC(=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

>  <InChI Key>
LHYYFEMGRONARO-UHFFFAOYSA-O

