
 CHEMBL223876

 58 60  0  0  0  0  0  0  0  0999 V2000
    9.6144    0.4744    3.4656 C   0  0  0  0  0
    8.4595   -0.0164    2.5915 C   0  0  0  0  0
    7.2759   -0.4250    3.4708 C   0  0  0  0  0
    8.1143    1.0162    1.5529 C   0  0  0  0  0
    8.9233    1.4628    0.6110 N   0  0  0  0  0
    8.1936    2.3526   -0.1328 C   0  0  0  0  0
    6.9191    2.4751    0.3683 C   0  0  0  0  0
    6.8875    1.6218    1.4438 N   0  0  0  0  0
    5.7252    3.2626   -0.0616 C   0  0  0  0  0
    5.5951    4.6445    0.6073 C   0  0  0  0  0
    5.3340    4.5653    2.1387 C   0  0  0  0  0
    5.1975    3.4871    2.7275 O   0  0  0  0  0
    5.1621    5.7551    2.8248 N   0  0  0  0  0
    5.0323    7.0869    2.2480 C   0  0  0  0  0
    4.8557    8.0197    3.4341 C   0  0  0  0  0
    4.1619    7.1403    4.4639 C   0  0  0  0  0
    4.7894    5.7635    4.2439 C   0  0  0  0  0
    6.0468    5.5458    5.1057 C   0  0  0  0  0
    6.7594    6.4439    5.5421 O   0  0  0  0  0
    6.3881    4.2327    5.2879 N   0  0  0  0  0
    6.7297    5.5149    0.2759 N   0  0  0  0  0
    6.7240    6.2752   -0.8670 C   0  0  0  0  0
    5.7676    6.2812   -1.6432 O   0  0  0  0  0
    7.9189    7.1807   -1.1029 C   0  0  0  0  0
    8.0716    8.2531   -0.0229 C   0  0  0  0  0
    9.4714    8.8068   -0.2367 C   0  0  0  0  0
   10.2034    7.5835   -0.7217 C   0  0  0  0  0
   11.4227    7.5058   -0.7897 O   0  0  0  0  0
    9.2693    6.4718   -1.1290 C   0  0  0  0  0
   10.5038    0.6845    2.8610 H   0  0  0  0  0
    9.8900   -0.2819    4.2086 H   0  0  0  0  0
    9.3493    1.3946    3.9984 H   0  0  0  0  0
    8.7977   -0.9132    2.0558 H   0  0  0  0  0
    6.8936    0.4214    4.0529 H   0  0  0  0  0
    7.5707   -1.2085    4.1775 H   0  0  0  0  0
    6.4512   -0.8198    2.8669 H   0  0  0  0  0
    8.6260    2.8479   -0.9926 H   0  0  0  0  0
    6.0939    1.4884    2.0587 H   0  0  0  0  0
    4.8192    2.6751    0.1374 H   0  0  0  0  0
    5.7727    3.3902   -1.1510 H   0  0  0  0  0
    4.6881    5.1023    0.1898 H   0  0  0  0  0
    4.1573    7.0948    1.5902 H   0  0  0  0  0
    5.9151    7.3603    1.6761 H   0  0  0  0  0
    5.8348    8.3397    3.8100 H   0  0  0  0  0
    4.2836    8.9162    3.1796 H   0  0  0  0  0
    4.2759    7.5208    5.4829 H   0  0  0  0  0
    3.0903    7.0968    4.2336 H   0  0  0  0  0
    4.0670    4.9683    4.4597 H   0  0  0  0  0
    6.0194    3.5356    4.6467 H   0  0  0  0  0
    7.2785    4.0486    5.7312 H   0  0  0  0  0
    7.5678    5.4167    0.8363 H   0  0  0  0  0
    7.7660    7.6783   -2.0712 H   0  0  0  0  0
    8.0031    7.8219    0.9824 H   0  0  0  0  0
    7.3057    9.0316   -0.1006 H   0  0  0  0  0
    9.4860    9.5689   -1.0211 H   0  0  0  0  0
    9.9029    9.1916    0.6893 H   0  0  0  0  0
    9.5111    6.1125   -2.1320 H   0  0  0  0  0
    9.3504    5.6557   -0.4068 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7  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 21  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  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 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL223876

>  <PubChem CID>
44422097

>  <Formula>
C20H29N5O4

>  <Molecular Weight>
403.483000

>  <IUPAC Name>
(2S)-1-[(2S)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

>  <XlogP>
-1.000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C1=NC=C(N1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCC(=O)C3

>  <Isomeric SMILES>
CC(C)C1=NC=C(N1)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@@H]3CCC(=O)C3

>  <InChI Std. ID>
InChI=1S/C20H29N5O4/c1-11(2)18-22-10-13(23-18)9-15(24-19(28)12-5-6-14(26)8-12)20(29)25-7-3-4-16(25)17(21)27/h10-12,15-16H,3-9H2,1-2H3,(H2,21,27)(H,22,23)(H,24,28)/t12-,15+,16+/m1/s1

>  <InChI Key>
HFMCVIZOMVYWSL-KCXAZCMYSA-N

