
 CHEMBL3736020

 73 75  0  0  0  0  0  0  0  0999 V2000
   -0.0702    2.1057    0.7443 C   0  0  0  0  0
    1.4226    1.9242    0.9912 C   0  0  0  0  0
    2.2368    1.6316   -0.2893 C   0  0  0  0  0
    2.0450    2.7319   -1.3445 C   0  0  0  0  0
    3.7335    1.3695    0.0603 C   0  0  0  0  0
    4.5003    0.9437   -1.1667 C   0  0  0  0  0
    5.2250    1.6722   -2.0056 N   0  0  0  0  0
    5.4692    0.8006   -3.0609 C   0  0  0  0  0
    4.9267   -0.4281   -2.7697 C   0  0  0  0  0
    4.3052   -0.3522   -1.5653 O   0  0  0  0  0
    6.1377    1.1442   -4.3096 C   0  0  0  0  0
    6.1200    0.4069   -5.2892 O   0  0  0  0  0
    6.7971    2.3545   -4.2932 N   0  0  0  0  0
    7.6061    2.7606   -5.4425 C   0  0  0  0  0
    7.9191    4.2604   -5.3771 C   0  0  0  0  0
    8.6570    4.7675   -6.6201 C   0  0  0  0  0
    8.8600    6.2810   -6.5835 C   0  0  0  0  0
    9.5875    6.7016   -7.7755 N   0  0  0  0  0
   10.8646    6.7235   -7.7806 C   0  0  0  0  0
   11.7546    6.4057   -6.8155 N   0  0  0  0  0
   11.5225    7.0909   -8.9017 N   0  0  0  0  0
    8.8985    1.9402   -5.4572 C   0  0  0  0  0
    9.5576    1.6050   -4.4851 O   0  0  0  0  0
    9.3084    1.6298   -6.7050 O   0  0  0  0  0
    4.3763    2.5420    0.6473 N   0  0  0  0  0
    5.3180    2.4057    1.6506 C   0  0  0  0  0
    5.5706    1.3239    2.1732 O   0  0  0  0  0
    5.9964    3.7227    2.0578 C   0  0  0  0  0
    7.5054    3.6475    1.7798 C   0  0  0  0  0
    8.2622    2.9403    2.8990 C   0  0  0  0  0
    8.0711    3.6587    4.2307 C   0  0  0  0  0
    6.6437    4.0589    4.5083 C   0  0  0  0  0
    6.3002    4.4544    5.8113 C   0  0  0  0  0
    5.0076    4.8819    6.1100 C   0  0  0  0  0
    4.0423    4.9205    5.1095 C   0  0  0  0  0
    4.3707    4.5356    3.8094 C   0  0  0  0  0
    5.6725    4.1098    3.4908 C   0  0  0  0  0
   -0.6037    2.1754    1.6975 H   0  0  0  0  0
   -0.4848    1.2625    0.1830 H   0  0  0  0  0
   -0.2746    3.0269    0.1901 H   0  0  0  0  0
    1.5544    1.0917    1.6934 H   0  0  0  0  0
    1.8045    2.8229    1.4896 H   0  0  0  0  0
    1.8360    0.7043   -0.7244 H   0  0  0  0  0
    2.3172    3.7166   -0.9533 H   0  0  0  0  0
    1.0033    2.7758   -1.6780 H   0  0  0  0  0
    2.6408    2.5423   -2.2421 H   0  0  0  0  0
    3.7759    0.5453    0.7838 H   0  0  0  0  0
    4.8737   -1.3752   -3.2880 H   0  0  0  0  0
    6.9698    2.7548   -3.3766 H   0  0  0  0  0
    7.0317    2.5264   -6.3473 H   0  0  0  0  0
    8.5222    4.4782   -4.4858 H   0  0  0  0  0
    6.9801    4.8169   -5.2625 H   0  0  0  0  0
    8.0957    4.4969   -7.5231 H   0  0  0  0  0
    9.6343    4.2778   -6.6981 H   0  0  0  0  0
    9.3525    6.5966   -5.6574 H   0  0  0  0  0
    7.8842    6.7805   -6.5897 H   0  0  0  0  0
   11.3694    6.3470   -5.8831 H   0  0  0  0  0
   12.5691    7.0089   -6.8336 H   0  0  0  0  0
   10.8648    7.1691   -9.6719 H   0  0  0  0  0
   12.2682    6.4475   -9.1378 H   0  0  0  0  0
   10.1198    1.0972   -6.5770 H   0  0  0  0  0
    4.4226    3.3654    0.0626 H   0  0  0  0  0
    5.6058    4.5229    1.4137 H   0  0  0  0  0
    7.6962    3.1409    0.8263 H   0  0  0  0  0
    7.9023    4.6669    1.6811 H   0  0  0  0  0
    9.3311    2.9009    2.6585 H   0  0  0  0  0
    7.9249    1.9015    2.9857 H   0  0  0  0  0
    8.6838    4.5689    4.2398 H   0  0  0  0  0
    8.4372    3.0081    5.0345 H   0  0  0  0  0
    7.0468    4.4336    6.6026 H   0  0  0  0  0
    4.7564    5.1855    7.1227 H   0  0  0  0  0
    3.0338    5.2523    5.3409 H   0  0  0  0  0
    3.6009    4.5736    3.0419 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
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  5 25  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
  9 48  1  0  0  0
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 19 21  1  0  0  0
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 22 23  2  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 37  1  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 30 67  1  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 31 69  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 70  1  0  0  0
 34 35  2  0  0  0
 34 71  1  0  0  0
 35 36  1  0  0  0
 35 72  1  0  0  0
 36 37  2  0  0  0
 36 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3736020

>  <PubChem CID>
89570392

>  <Formula>
C26H36N6O5

>  <Molecular Weight>
512.611000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C)C(C1=NC(=CO1)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C2CCCC3=CC=CC=C23

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C1=NC(=CO1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)C2CCCC3=CC=CC=C23

>  <InChI Std. ID>
InChI=1S/C26H36N6O5/c1-3-15(2)21(32-22(33)18-11-6-9-16-8-4-5-10-17(16)18)24-31-20(14-37-24)23(34)30-19(25(35)36)12-7-13-29-26(27)28/h4-5,8,10,14-15,18-19,21H,3,6-7,9,11-13H2,1-2H3,(H,30,34)(H,32,33)(H,35,36)(H4,27,28,29)/t15-,18?,19-,21-/m0/s1

>  <InChI Key>
IGMASZBOANICEF-NMCQPPDNSA-N

