
 CHEMBL172543

 84 88  0  0  0  0  0  0  0  0999 V2000
    2.3218    2.2641    0.7430 C   0  0  0  0  0
    3.1646    2.7091   -0.4522 C   0  0  0  0  0
    3.0789    4.2313   -0.6046 C   0  0  0  0  0
    4.6424    2.2855   -0.3233 C   0  0  0  0  0
    4.9008    0.7688   -0.2670 C   0  0  0  0  0
    4.4482    0.0513   -1.5056 C   0  0  0  0  0
    4.4777    0.4417   -2.7633 N   0  0  0  0  0
    4.0676   -0.6897   -3.4753 C   0  0  0  0  0
    3.7575   -1.7084   -2.5868 C   0  0  0  0  0
    4.0571   -1.2435   -1.3300 O   0  0  0  0  0
    3.1705   -3.0549   -2.8202 C   0  0  0  0  0
    2.4050   -3.4222   -3.9031 C   0  0  0  0  0
    1.9919   -4.7132   -3.7120 N   0  0  0  0  0
    2.4881   -5.2051   -2.5238 C   0  0  0  0  0
    2.3409   -6.4619   -1.9155 C   0  0  0  0  0
    2.9871   -6.6821   -0.6961 C   0  0  0  0  0
    3.7504   -5.6832   -0.1005 C   0  0  0  0  0
    3.8781   -4.4290   -0.7067 C   0  0  0  0  0
    3.2359   -4.1762   -1.9388 C   0  0  0  0  0
    1.1391   -5.4411   -4.6242 C   0  0  0  0  0
    4.0718   -0.7218   -4.9346 C   0  0  0  0  0
    4.1338   -1.7457   -5.6078 O   0  0  0  0  0
    4.0315    0.5251   -5.5065 N   0  0  0  0  0
    4.0224    0.7384   -6.9501 C   0  0  0  0  0
    2.6755    1.2686   -7.4531 C   0  0  0  0  0
    2.2950    2.6013   -6.8579 C   0  0  0  0  0
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    2.2944    4.9979   -6.8854 C   0  0  0  0  0
    1.6038    4.9830   -5.6802 C   0  0  0  0  0
    1.2943    3.7562   -5.1209 C   0  0  0  0  0
    1.6313    2.5725   -5.6774 N   0  0  0  0  0
    5.1853    1.6392   -7.3582 C   0  0  0  0  0
    5.9973    2.1791   -6.6245 O   0  0  0  0  0
    5.2900    1.7926   -8.6970 O   0  0  0  0  0
    6.3321    0.5106   -0.1606 N   0  0  0  0  0
    6.9847    0.4562    1.0367 C   0  0  0  0  0
    6.3963    0.6475    2.0971 O   0  0  0  0  0
    8.3365    0.1454    0.9547 N   0  0  0  0  0
    9.1384    0.2083    2.1703 C   0  0  0  0  0
   10.0624    1.4282    2.2013 C   0  0  0  0  0
   11.2171    1.3299    1.2038 C   0  0  0  0  0
   10.8934    1.7466   -0.2325 C   0  0  0  0  0
    9.5783    1.2596   -0.8435 C   0  0  0  0  0
    9.0708   -0.0686   -0.2936 C   0  0  0  0  0
    2.2873    1.1739    0.8247 H   0  0  0  0  0
    1.2888    2.6137    0.6377 H   0  0  0  0  0
    2.7188    2.6662    1.6812 H   0  0  0  0  0
    2.7367    2.2641   -1.3583 H   0  0  0  0  0
    3.5011    4.7431    0.2672 H   0  0  0  0  0
    2.0387    4.5552   -0.7166 H   0  0  0  0  0
    3.6280    4.5646   -1.4918 H   0  0  0  0  0
    5.0663    2.7498    0.5781 H   0  0  0  0  0
    5.2044    2.7129   -1.1659 H   0  0  0  0  0
    4.4064    0.3377    0.6105 H   0  0  0  0  0
    2.0913   -2.8697   -4.7784 H   0  0  0  0  0
    1.7499   -7.2476   -2.3744 H   0  0  0  0  0
    2.8943   -7.6498   -0.2091 H   0  0  0  0  0
    4.2551   -5.8757    0.8429 H   0  0  0  0  0
    4.4830   -3.6595   -0.2347 H   0  0  0  0  0
    0.9337   -4.8260   -5.5043 H   0  0  0  0  0
    0.2032   -5.6716   -4.1087 H   0  0  0  0  0
    1.6531   -6.3566   -4.9263 H   0  0  0  0  0
    4.0111    1.3289   -4.8826 H   0  0  0  0  0
    4.2116   -0.2263   -7.4368 H   0  0  0  0  0
    1.8877    0.5454   -7.2036 H   0  0  0  0  0
    2.6761    1.3483   -8.5473 H   0  0  0  0  0
    3.1783    3.7928   -8.4327 H   0  0  0  0  0
    2.5593    5.9417   -7.3536 H   0  0  0  0  0
    1.3128    5.9043   -5.1889 H   0  0  0  0  0
    0.7510    3.6884   -4.1827 H   0  0  0  0  0
    6.1053    2.3287   -8.8028 H   0  0  0  0  0
    6.8663    0.7105   -0.9891 H   0  0  0  0  0
    9.7156   -0.7214    2.2433 H   0  0  0  0  0
    8.4897    0.2394    3.0523 H   0  0  0  0  0
    9.4950    2.3527    2.0440 H   0  0  0  0  0
   10.4957    1.4853    3.2077 H   0  0  0  0  0
   12.0342    1.9735    1.5540 H   0  0  0  0  0
   11.6233    0.3106    1.2060 H   0  0  0  0  0
   10.9121    2.8421   -0.2987 H   0  0  0  0  0
   11.7186    1.4026   -0.8697 H   0  0  0  0  0
    8.8175    2.0389   -0.7047 H   0  0  0  0  0
    9.7208    1.1692   -1.9273 H   0  0  0  0  0
    8.4088   -0.5431   -1.0254 H   0  0  0  0  0
    9.8847   -0.7821   -0.1231 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  5  1  0  0  0
  4 52  1  0  0  0
  4 53  1  0  0  0
  5 35  1  0  0  0
  5  6  1  0  0  0
  5 54  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
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 43 82  1  0  0  0
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 44 84  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL172543

>  <PubChem CID>
10675093

>  <Formula>
C33H40N6O5

>  <Molecular Weight>
600.720000

>  <IUPAC Name>
(2R)-2-[[2-[(1S)-1-(azepane-1-carbonylamino)-3-methylbutyl]-5-(1-methylindol-3-yl)-1,3-oxazole-4-carbonyl]amino]-3-pyridin-2-ylpropanoic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C1=NC(=C(O1)C2=CN(C3=CC=CC=C32)C)C(=O)NC(CC4=CC=CC=N4)C(=O)O)NC(=O)N5CCCCCC5

>  <Isomeric SMILES>
CC(C)C[C@@H](C1=NC(=C(O1)C2=CN(C3=CC=CC=C32)C)C(=O)N[C@H](CC4=CC=CC=N4)C(=O)O)NC(=O)N5CCCCCC5

>  <InChI Std. ID>
InChI=1S/C33H40N6O5/c1-21(2)18-25(36-33(43)39-16-10-4-5-11-17-39)31-37-28(29(44-31)24-20-38(3)27-14-7-6-13-23(24)27)30(40)35-26(32(41)42)19-22-12-8-9-15-34-22/h6-9,12-15,20-21,25-26H,4-5,10-11,16-19H2,1-3H3,(H,35,40)(H,36,43)(H,41,42)/t25-,26+/m0/s1

>  <InChI Key>
ASXATNKZOAJLHC-IZZNHLLZSA-N

