
 CHEMBL3752901

 74 76  0  0  0  0  0  0  0  0999 V2000
    0.7599    0.2067   -1.9891 C   0  0  0  0  0
    2.2009    0.1259   -1.5020 C   0  0  0  0  0
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    4.0617    1.0006    0.0263 C   0  0  0  0  0
    5.0302    1.1440   -1.1791 C   0  0  0  0  0
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    5.3793    2.4452   -1.4835 N   0  0  0  0  0
    6.1729    2.7593   -2.6522 C   0  0  0  0  0
    5.8562    4.1335   -3.1914 C   0  0  0  0  0
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    7.6569    6.6891   -5.0375 O   0  0  0  0  0
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    8.1713    8.8182   -4.4553 F   0  0  0  0  0
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    6.4887    8.5279   -5.8377 F   0  0  0  0  0
    4.4147    1.9950    1.0540 N   0  0  0  0  0
    5.4252    1.7496    1.9619 C   0  0  0  0  0
    6.0114    0.6701    2.0262 O   0  0  0  0  0
    5.7426    2.9172    2.9167 C   0  0  0  0  0
    4.8548    2.8622    4.1682 C   0  0  0  0  0
    5.2622    3.8596    5.2847 C   0  0  0  0  0
    5.3044    5.3286    4.8321 C   0  0  0  0  0
    3.9154    5.9185    4.6081 C   0  0  0  0  0
    3.0519    5.7811    5.8575 C   0  0  0  0  0
    2.9706    4.3337    6.3306 C   0  0  0  0  0
    4.3555    3.7177    6.5221 C   0  0  0  0  0
    7.1523    2.8212    3.2601 N   0  0  0  0  0
    8.1011    3.6464    2.6889 C   0  0  0  0  0
    7.7865    4.5343    1.8966 O   0  0  0  0  0
    9.4491    3.4160    3.1222 C   0  0  0  0  0
   10.6037    4.1490    2.9397 C   0  0  0  0  0
   11.5830    3.4311    3.6456 C   0  0  0  0  0
   11.0898    2.3285    4.2102 N   0  0  0  0  0
    9.7428    2.3218    3.8842 O   0  0  0  0  0
    0.6167   -0.4691   -2.8399 H   0  0  0  0  0
    0.5098    1.2196   -2.3172 H   0  0  0  0  0
    0.0534   -0.0982   -1.2120 H   0  0  0  0  0
    2.8376    0.2530   -2.3833 H   0  0  0  0  0
    2.3896   -0.8832   -1.1159 H   0  0  0  0  0
    2.4741    2.1743   -0.8858 H   0  0  0  0  0
    1.6595    0.1195    1.2370 H   0  0  0  0  0
    0.5978    1.3162    0.4709 H   0  0  0  0  0
    1.8845    1.8526    1.5309 H   0  0  0  0  0
    4.2132    0.0002    0.4503 H   0  0  0  0  0
    5.3939    3.1101   -0.7238 H   0  0  0  0  0
    6.0056    2.0158   -3.4386 H   0  0  0  0  0
    7.2218    2.7005   -2.3399 H   0  0  0  0  0
    7.8688    4.4874   -3.8898 H   0  0  0  0  0
    5.0154    7.6227   -4.7069 H   0  0  0  0  0
    3.2681    6.2951   -3.6798 H   0  0  0  0  0
    3.7362    4.0626   -2.7560 H   0  0  0  0  0
    4.0148    2.9217    0.9896 H   0  0  0  0  0
    5.5565    3.8483    2.3730 H   0  0  0  0  0
    4.8925    1.8471    4.5881 H   0  0  0  0  0
    3.8122    3.0211    3.8705 H   0  0  0  0  0
    6.2760    3.5865    5.6102 H   0  0  0  0  0
    5.9059    5.4514    3.9272 H   0  0  0  0  0
    5.8126    5.9173    5.6076 H   0  0  0  0  0
    4.0075    6.9779    4.3428 H   0  0  0  0  0
    3.4275    5.4210    3.7618 H   0  0  0  0  0
    3.4723    6.4021    6.6589 H   0  0  0  0  0
    2.0448    6.1627    5.6556 H   0  0  0  0  0
    2.4191    4.2910    7.2774 H   0  0  0  0  0
    2.3974    3.7413    5.6046 H   0  0  0  0  0
    4.8423    4.2171    7.3706 H   0  0  0  0  0
    4.2549    2.6629    6.8032 H   0  0  0  0  0
    7.4727    1.9713    3.7130 H   0  0  0  0  0
   10.6998    5.0762    2.3980 H   0  0  0  0  0
   12.6322    3.6587    3.7723 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
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 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3752901

>  <PubChem CID>
56639886

>  <Formula>
C27H35F3N4O5

>  <Molecular Weight>
552.595000

>  <IUPAC Name>
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(C)C(C(=O)NCC1=CC(=CC=C1)OC(F)(F)F)NC(=O)C(CC2CCCCC2)NC(=O)C3=CC=NO3

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)NCC1=CC(=CC=C1)OC(F)(F)F)NC(=O)[C@H](CC2CCCCC2)NC(=O)C3=CC=NO3

>  <InChI Std. ID>
InChI=1S/C27H35F3N4O5/c1-3-17(2)23(26(37)31-16-19-10-7-11-20(14-19)38-27(28,29)30)34-24(35)21(15-18-8-5-4-6-9-18)33-25(36)22-12-13-32-39-22/h7,10-14,17-18,21,23H,3-6,8-9,15-16H2,1-2H3,(H,31,37)(H,33,36)(H,34,35)/t17-,21-,23-/m0/s1

>  <InChI Key>
CPWVUABICWUOPN-HYVJGQCMSA-N

