
 CHEMBL3734890

 73 74  0  0  0  0  0  0  0  0999 V2000
    1.9509   -3.3989    0.8701 C   0  0  0  0  0
    2.1645   -2.1816    1.6734 C   0  0  0  0  0
    1.6601   -0.8978    1.6489 C   0  0  0  0  0
    2.3378   -0.1263    2.5873 N   0  0  0  0  0
    3.1741   -0.9741    3.1651 C   0  0  0  0  0
    3.1178   -2.2441    2.6477 O   0  0  0  0  0
    4.2294   -0.7486    4.2155 C   0  0  0  0  0
    4.2764    0.6825    4.7857 C   0  0  0  0  0
    2.9911    1.3033    5.3817 C   0  0  0  0  0
    2.4415    0.5541    6.5931 C   0  0  0  0  0
    3.2757    2.7603    5.7715 C   0  0  0  0  0
    4.1498   -1.7616    5.2667 N   0  0  0  0  0
    5.2618   -2.4805    5.6707 C   0  0  0  0  0
    6.3599   -2.3440    5.1392 O   0  0  0  0  0
    4.9697   -3.4687    6.7966 C   0  0  0  0  0
    6.1980   -4.0191    7.4909 C   0  0  0  0  0
    6.4843   -5.3935    7.4248 C   0  0  0  0  0
    7.6108   -5.9187    8.0606 C   0  0  0  0  0
    8.4630   -5.0792    8.7719 C   0  0  0  0  0
    8.1890   -3.7133    8.8520 C   0  0  0  0  0
    7.0658   -3.1790    8.2101 C   0  0  0  0  0
    6.7167   -1.8545    8.2922 O   0  0  0  0  0
    7.8198   -0.9524    8.2602 C   0  0  0  0  0
    0.6162   -0.3962    0.7598 C   0  0  0  0  0
   -0.1708   -1.1282    0.1679 O   0  0  0  0  0
    0.6156    0.9739    0.6077 N   0  0  0  0  0
   -0.3105    1.6374   -0.3136 C   0  0  0  0  0
   -0.1593    3.1626   -0.2149 C   0  0  0  0  0
   -1.0247    3.9866   -1.1789 C   0  0  0  0  0
   -2.5262    3.8195   -0.9585 C   0  0  0  0  0
   -3.2499    4.7215   -1.8483 N   0  0  0  0  0
   -3.7071    4.3098   -2.9674 C   0  0  0  0  0
   -3.6299    3.1015   -3.5650 N   0  0  0  0  0
   -4.3833    5.1676   -3.7641 N   0  0  0  0  0
   -0.0252    1.1789   -1.7497 C   0  0  0  0  0
    1.0682    0.9611   -2.2484 O   0  0  0  0  0
   -1.1486    1.0703   -2.4966 O   0  0  0  0  0
    2.3148   -4.2874    1.3953 H   0  0  0  0  0
    2.4956   -3.3204   -0.0767 H   0  0  0  0  0
    0.8917   -3.5496    0.6466 H   0  0  0  0  0
    5.1857   -0.8925    3.6957 H   0  0  0  0  0
    4.6087    1.3424    3.9718 H   0  0  0  0  0
    5.0682    0.7236    5.5470 H   0  0  0  0  0
    2.2065    1.3305    4.6185 H   0  0  0  0  0
    3.2201    0.3742    7.3413 H   0  0  0  0  0
    1.6403    1.1273    7.0737 H   0  0  0  0  0
    2.0056   -0.4044    6.3010 H   0  0  0  0  0
    4.0469    2.8216    6.5469 H   0  0  0  0  0
    2.3716    3.2472    6.1525 H   0  0  0  0  0
    3.6188    3.3349    4.9043 H   0  0  0  0  0
    3.2466   -1.9830    5.6612 H   0  0  0  0  0
    4.3837   -4.2888    6.3629 H   0  0  0  0  0
    4.3329   -2.9857    7.5481 H   0  0  0  0  0
    5.8319   -6.0675    6.8745 H   0  0  0  0  0
    7.8222   -6.9834    8.0023 H   0  0  0  0  0
    9.3379   -5.4876    9.2711 H   0  0  0  0  0
    8.8560   -3.0874    9.4354 H   0  0  0  0  0
    8.5359   -1.2117    7.4722 H   0  0  0  0  0
    8.3120   -0.9073    9.2368 H   0  0  0  0  0
    7.4277    0.0454    8.0415 H   0  0  0  0  0
    1.3530    1.4902    1.0762 H   0  0  0  0  0
   -1.3195    1.3143   -0.0325 H   0  0  0  0  0
    0.8898    3.4288   -0.4044 H   0  0  0  0  0
   -0.3687    3.4800    0.8147 H   0  0  0  0  0
   -0.7681    3.7490   -2.2181 H   0  0  0  0  0
   -0.7643    5.0454   -1.0492 H   0  0  0  0  0
   -2.7738    4.0974    0.0724 H   0  0  0  0  0
   -2.8410    2.7783   -1.0685 H   0  0  0  0  0
   -4.4998    2.8480   -4.0208 H   0  0  0  0  0
   -3.2976    2.3480   -2.9735 H   0  0  0  0  0
   -4.2911    6.1136   -3.4076 H   0  0  0  0  0
   -4.0838    5.1163   -4.7301 H   0  0  0  0  0
   -0.8085    0.7598   -3.3633 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 18 19  2  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 21  2  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 27 35  1  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
 29 30  1  0  0  0
 29 65  1  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 32  2  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 33 69  1  0  0  0
 33 70  1  0  0  0
 34 71  1  0  0  0
 34 72  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3734890

>  <PubChem CID>
117637113

>  <Formula>
C25H36N6O6

>  <Molecular Weight>
516.599000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(N=C(O1)C(CC(C)C)NC(=O)CC2=CC=CC=C2OC)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
CC1=C(N=C(O1)[C@H](CC(C)C)NC(=O)CC2=CC=CC=C2OC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H36N6O6/c1-14(2)12-18(29-20(32)13-16-8-5-6-10-19(16)36-4)23-31-21(15(3)37-23)22(33)30-17(24(34)35)9-7-11-28-25(26)27/h5-6,8,10,14,17-18H,7,9,11-13H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t17-,18-/m0/s1

>  <InChI Key>
GKKFCHGJQLOMQK-ROUUACIJSA-N

