
 CHEMBL368255

 81 84  0  0  0  0  0  0  0  0999 V2000
    6.0084   -0.5440   -1.4870 C   0  0  0  0  0
    6.6682    0.5569   -0.6507 C   0  0  0  0  0
    8.1894    0.5602   -0.8243 C   0  0  0  0  0
    8.6106    1.0484   -2.2045 C   0  0  0  0  0
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    6.5069    2.5198   -2.3248 C   0  0  0  0  0
    6.0823    1.9448   -0.9599 C   0  0  0  0  0
    6.1254    3.9253   -2.5078 N   0  0  0  0  0
    4.8850    4.4568   -2.2674 C   0  0  0  0  0
    3.9399    3.8537   -1.7823 O   0  0  0  0  0
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    8.6323    1.2162   -0.0634 H   0  0  0  0  0
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    8.2944    0.3350   -2.9735 H   0  0  0  0  0
    8.5218    3.1601   -1.8528 H   0  0  0  0  0
    8.3021    2.7102   -3.5333 H   0  0  0  0  0
    6.0099    1.9575   -3.1243 H   0  0  0  0  0
    6.3929    2.6401   -0.1686 H   0  0  0  0  0
    4.9905    1.8798   -0.8963 H   0  0  0  0  0
    6.7067    4.4682   -3.1268 H   0  0  0  0  0
    5.4137    6.0862   -3.3416 H   0  0  0  0  0
    2.9507    6.0275   -1.7404 H   0  0  0  0  0
    4.3351    7.4392   -0.4258 H   0  0  0  0  0
    3.1585    8.4523   -1.2384 H   0  0  0  0  0
    6.0873    8.1346   -2.1181 H   0  0  0  0  0
    3.9001   10.0804   -3.0205 H   0  0  0  0  0
    4.7920    8.9192   -4.0263 H   0  0  0  0  0
    5.6239   10.3068   -3.3510 H   0  0  0  0  0
    4.7448   10.3173   -0.4471 H   0  0  0  0  0
    6.3972   10.3855   -1.0862 H   0  0  0  0  0
    5.9650    9.1549    0.1053 H   0  0  0  0  0
    1.4416    7.9003   -2.6195 H   0  0  0  0  0
    1.6779    7.8950   -5.6089 H   0  0  0  0  0
   -0.8486    7.6413   -3.8986 H   0  0  0  0  0
   -0.1269    6.3569   -4.8496 H   0  0  0  0  0
    0.3258    8.3075   -7.6626 H   0  0  0  0  0
   -4.5546    8.6386   -8.7353 H   0  0  0  0  0
   -6.3055    8.1106   -7.0596 H   0  0  0  0  0
   -5.6871    7.4410   -4.7646 H   0  0  0  0  0
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   -2.3860    9.8003   -9.5203 H   0  0  0  0  0
   -1.9875    8.1338  -10.0685 H   0  0  0  0  0
    3.1378   12.2565   -6.3900 H   0  0  0  0  0
    2.7486   13.3712   -5.0702 H   0  0  0  0  0
    1.7047   13.2900   -6.5039 H   0  0  0  0  0
   -1.5186   11.4658   -3.1812 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 42  1  0  0  0
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  2  7  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
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  4  5  1  0  0  0
  4 47  1  0  0  0
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  5  6  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
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  7 52  1  0  0  0
  7 53  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
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 35 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL368255

>  <PubChem CID>
44385940

>  <Formula>
C30H41N5O5

>  <Molecular Weight>
551.688000

>  <IUPAC Name>
5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(3-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CCCC(C1)NC(=O)NC(CC(C)C)C(=O)NC(CC2=CN(C3=CC=CC=C32)C)C4=NC(=C(O4)C)C(=O)O

>  <Isomeric SMILES>
CC1CCCC(C1)NC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC2=CN(C3=CC=CC=C32)C)C4=NC(=C(O4)C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H41N5O5/c1-17(2)13-23(33-30(39)31-21-10-8-9-18(3)14-21)27(36)32-24(28-34-26(29(37)38)19(4)40-28)15-20-16-35(5)25-12-7-6-11-22(20)25/h6-7,11-12,16-18,21,23-24H,8-10,13-15H2,1-5H3,(H,32,36)(H,37,38)(H2,31,33,39)/t18?,21?,23-,24+/m0/s1

>  <InChI Key>
AJFKBUVXIDWTCP-NWOKVLSISA-N

