
 CHEMBL224655

 63 65  0  0  0  0  0  0  0  0999 V2000
    3.2378   -1.7398    0.7300 C   0  0  0  0  0
    2.3163   -0.5325    0.4787 C   0  0  0  0  0
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    3.8282    2.0820   -1.5299 C   0  0  0  0  0
    4.7377    2.0504   -0.5013 C   0  0  0  0  0
    4.2408    1.1251    0.3795 N   0  0  0  0  0
    6.0153    2.7883   -0.2890 C   0  0  0  0  0
    5.8004    4.1623    0.3868 C   0  0  0  0  0
    5.8240    4.0278    1.9366 C   0  0  0  0  0
    6.0038    2.9392    2.4954 O   0  0  0  0  0
    5.5615    5.1567    2.6910 N   0  0  0  0  0
    5.1602    6.4660    2.1933 C   0  0  0  0  0
    4.9359    7.3110    3.4392 C   0  0  0  0  0
    4.5128    6.2884    4.4852 C   0  0  0  0  0
    5.3489    5.0569    4.1404 C   0  0  0  0  0
    6.6960    5.0429    4.8832 C   0  0  0  0  0
    7.3069    6.0458    5.2464 O   0  0  0  0  0
    7.2408    3.7993    5.0522 N   0  0  0  0  0
    6.7849    5.1312   -0.1100 N   0  0  0  0  0
    6.6883    5.6160   -1.4000 C   0  0  0  0  0
    5.7172    5.3845   -2.1171 O   0  0  0  0  0
    7.7944    6.5882   -1.8388 C   0  0  0  0  0
    7.2787    8.0302   -1.7301 C   0  0  0  0  0
    8.2837    8.9856   -1.0968 C   0  0  0  0  0
    9.6969    8.6706   -1.5619 C   0  0  0  0  0
   10.0695    7.2602   -1.1728 C   0  0  0  0  0
   11.2218    6.9042   -0.9530 O   0  0  0  0  0
    9.0374    6.3615   -1.1105 N   0  0  0  0  0
    4.0516   -1.4921    1.4211 H   0  0  0  0  0
    3.6958   -2.0900   -0.2029 H   0  0  0  0  0
    2.6820   -2.5779    1.1650 H   0  0  0  0  0
    1.5490   -1.3402   -1.4108 H   0  0  0  0  0
    0.4707   -0.1636   -0.6503 H   0  0  0  0  0
    0.5943   -1.8021    0.0052 H   0  0  0  0  0
    2.4945    0.2506    2.5190 H   0  0  0  0  0
    1.1250   -0.8432    2.2850 H   0  0  0  0  0
    1.0567    0.8119    1.6586 H   0  0  0  0  0
    3.8538    2.6973   -2.4244 H   0  0  0  0  0
    4.6556    0.8591    1.2633 H   0  0  0  0  0
    6.4802    2.9132   -1.2757 H   0  0  0  0  0
    6.7212    2.1699    0.2789 H   0  0  0  0  0
    4.8085    4.5490    0.1175 H   0  0  0  0  0
    4.2353    6.3483    1.6195 H   0  0  0  0  0
    5.9332    6.8955    1.5523 H   0  0  0  0  0
    5.8723    7.7931    3.7434 H   0  0  0  0  0
    4.1884    8.0942    3.2859 H   0  0  0  0  0
    4.6579    6.6490    5.5081 H   0  0  0  0  0
    3.4480    6.0576    4.3546 H   0  0  0  0  0
    4.8000    4.1396    4.3866 H   0  0  0  0  0
    6.9386    3.0446    4.4421 H   0  0  0  0  0
    8.1804    3.7567    5.4242 H   0  0  0  0  0
    7.6066    5.3554    0.4426 H   0  0  0  0  0
    8.0233    6.3573   -2.8875 H   0  0  0  0  0
    6.3335    8.0843   -1.1760 H   0  0  0  0  0
    7.0427    8.3814   -2.7439 H   0  0  0  0  0
    8.0201   10.0197   -1.3444 H   0  0  0  0  0
    8.2266    8.8909   -0.0052 H   0  0  0  0  0
    9.7901    8.7726   -2.6490 H   0  0  0  0  0
   10.4003    9.3611   -1.0857 H   0  0  0  0  0
    9.3721    5.4083   -1.0161 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  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 22  1  0  0  0
 11 12  1  0  0  0
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 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
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 26 58  1  0  0  0
 27 28  1  0  0  0
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 27 60  1  0  0  0
 28 29  1  0  0  0
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 28 62  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL224655

>  <PubChem CID>
44422086

>  <Formula>
C21H32N6O4

>  <Molecular Weight>
432.525000

>  <IUPAC Name>
(2S)-N-[(2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide

>  <XlogP>
-0.400

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)C1=NC=C(N1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCCC(=O)N3

>  <Isomeric SMILES>
CC(C)(C)C1=NC=C(N1)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@@H]3CCCC(=O)N3

>  <InChI Std. ID>
InChI=1S/C21H32N6O4/c1-21(2,3)20-23-11-12(24-20)10-14(19(31)27-9-5-7-15(27)17(22)29)26-18(30)13-6-4-8-16(28)25-13/h11,13-15H,4-10H2,1-3H3,(H2,22,29)(H,23,24)(H,25,28)(H,26,30)/t13-,14-,15-/m0/s1

>  <InChI Key>
CCPRCGWULGRROO-KKUMJFAQSA-N

