
 CHEMBL3736239

 66 66  0  0  0  0  0  0  0  0999 V2000
    0.7865   -0.6786    0.3025 C   0  0  0  0  0
    2.2955   -0.6340    0.0949 C   0  0  0  0  0
    2.9426    0.7433    0.3908 C   0  0  0  0  0
    2.6056    1.1971    1.8194 C   0  0  0  0  0
    4.4834    0.6845    0.1308 C   0  0  0  0  0
    4.7935    0.4001   -1.3200 C   0  0  0  0  0
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    5.5187   -0.2613   -3.2149 C   0  0  0  0  0
    4.7812    0.8810   -3.4222 C   0  0  0  0  0
    4.3201    1.3196   -2.2236 O   0  0  0  0  0
    6.2351   -0.9866   -4.2543 C   0  0  0  0  0
    6.2253   -0.6307   -5.4254 O   0  0  0  0  0
    6.9459   -2.0744   -3.8065 N   0  0  0  0  0
    7.6966   -2.9124   -4.7382 C   0  0  0  0  0
    8.9332   -3.5048   -4.0579 C   0  0  0  0  0
    9.9584   -2.4306   -3.6712 C   0  0  0  0  0
   11.2281   -3.0125   -3.0476 C   0  0  0  0  0
   11.9509   -3.8092   -4.0325 N   0  0  0  0  0
   11.8763   -5.0833   -4.0262 C   0  0  0  0  0
   11.1865   -5.9206   -3.2208 N   0  0  0  0  0
   12.5437   -5.7989   -4.9559 N   0  0  0  0  0
    6.8058   -4.0270   -5.3033 C   0  0  0  0  0
    5.6403   -4.2553   -5.0185 O   0  0  0  0  0
    7.4403   -4.7981   -6.2137 O   0  0  0  0  0
    5.1730    1.9257    0.4685 N   0  0  0  0  0
    5.6829    2.1717    1.7050 C   0  0  0  0  0
    5.5557    1.4260    2.6625 O   0  0  0  0  0
    6.3247    3.3636    1.7004 O   0  0  0  0  0
    6.8640    3.9099    2.9349 C   0  0  0  0  0
    7.7355    2.9108    3.7090 C   0  0  0  0  0
    7.7571    5.0836    2.5040 C   0  0  0  0  0
    5.7180    4.4465    3.7996 C   0  0  0  0  0
    0.3842   -1.6245   -0.0745 H   0  0  0  0  0
    0.2897    0.1385   -0.2294 H   0  0  0  0  0
    0.5241   -0.6177    1.3630 H   0  0  0  0  0
    2.4911   -0.9141   -0.9466 H   0  0  0  0  0
    2.7604   -1.4052    0.7216 H   0  0  0  0  0
    2.4974    1.4823   -0.2897 H   0  0  0  0  0
    3.0030    0.4968    2.5614 H   0  0  0  0  0
    1.5251    1.2735    1.9728 H   0  0  0  0  0
    3.0030    2.1945    2.0287 H   0  0  0  0  0
    4.9175   -0.1173    0.7412 H   0  0  0  0  0
    4.5345    1.4739   -4.2910 H   0  0  0  0  0
    6.7246   -2.4047   -2.8728 H   0  0  0  0  0
    8.0015   -2.2965   -5.5935 H   0  0  0  0  0
    9.4016   -4.2164   -4.7458 H   0  0  0  0  0
    8.6372   -4.0729   -3.1671 H   0  0  0  0  0
    9.5087   -1.7351   -2.9528 H   0  0  0  0  0
   10.2252   -1.8458   -4.5603 H   0  0  0  0  0
   11.0002   -3.5563   -2.1249 H   0  0  0  0  0
   11.8796   -2.1825   -2.7488 H   0  0  0  0  0
   10.4937   -5.4710   -2.6386 H   0  0  0  0  0
   10.7733   -6.6861   -3.7416 H   0  0  0  0  0
   13.1883   -5.1955   -5.4578 H   0  0  0  0  0
   13.0269   -6.5949   -4.5593 H   0  0  0  0  0
    6.7569   -5.4293   -6.5217 H   0  0  0  0  0
    5.3101    2.6363   -0.2382 H   0  0  0  0  0
    7.1359    2.1530    4.2225 H   0  0  0  0  0
    8.3244    3.4125    4.4845 H   0  0  0  0  0
    8.4186    2.3831    3.0351 H   0  0  0  0  0
    7.1814    5.8379    1.9559 H   0  0  0  0  0
    8.5460    4.7398    1.8249 H   0  0  0  0  0
    8.2300    5.5700    3.3644 H   0  0  0  0  0
    5.1353    5.1962    3.2513 H   0  0  0  0  0
    6.0917    4.9071    4.7202 H   0  0  0  0  0
    5.0168    3.6522    4.0753 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5 25  1  0  0  0
  5  6  1  0  0  0
  5 42  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
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
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 14 22  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
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 19 21  1  0  0  0
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 21 55  1  0  0  0
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 22 23  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
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 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3736239

>  <PubChem CID>
71566581

>  <Formula>
C20H34N6O6

>  <Molecular Weight>
454.528000

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

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(C)C(C1=NC(=CO1)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)OC(C)(C)C

>  <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)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C20H34N6O6/c1-6-11(2)14(26-19(30)32-20(3,4)5)16-25-13(10-31-16)15(27)24-12(17(28)29)8-7-9-23-18(21)22/h10-12,14H,6-9H2,1-5H3,(H,24,27)(H,26,30)(H,28,29)(H4,21,22,23)/t11-,12-,14-/m0/s1

>  <InChI Key>
LDNZHVCNCBRULY-OBJOEFQTSA-N

