
 CHEMBL1270427

 79 82  0  0  0  0  0  0  0  0999 V2000
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    5.9512    0.1275   -3.4134 H   0  0  0  0  0
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   12.8574    1.8817   -1.1044 H   0  0  0  0  0
   11.6469    1.2791    0.9736 H   0  0  0  0  0
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    4.3121    3.0033    0.0675 H   0  0  0  0  0
    4.9641    4.2590    1.7112 H   0  0  0  0  0
    3.5303    3.2811    4.2466 H   0  0  0  0  0
    2.7750    4.1181    2.9100 H   0  0  0  0  0
    4.9495    5.2497    4.7644 H   0  0  0  0  0
    4.9877    6.3320    2.4786 H   0  0  0  0  0
    4.6286    7.4139    3.8043 H   0  0  0  0  0
    3.1323    7.8824    1.9277 H   0  0  0  0  0
    2.5801    6.2141    1.8788 H   0  0  0  0  0
    2.1464    8.2382    4.1267 H   0  0  0  0  0
    0.9171    7.5735    3.0557 H   0  0  0  0  0
    0.9191    6.5236    5.3359 H   0  0  0  0  0
    1.1457    5.3548    4.0434 H   0  0  0  0  0
    3.2909    6.5421    5.8635 H   0  0  0  0  0
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    6.0606    3.0172    4.1876 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1270427

>  <PubChem CID>
49788508

>  <Formula>
C29H41N5O4

>  <Molecular Weight>
523.678000

>  <IUPAC Name>
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C)C(C(=O)N1CCN(CC1)C2=CC=CC=C2)NC(=O)C(CC3CCCCC3)NC(=O)C4=CC=NO4

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)C2=CC=CC=C2)NC(=O)[C@H](CC3CCCCC3)NC(=O)C4=CC=NO4

>  <InChI Std. ID>
InChI=1S/C29H41N5O4/c1-3-21(2)26(29(37)34-18-16-33(17-19-34)23-12-8-5-9-13-23)32-27(35)24(20-22-10-6-4-7-11-22)31-28(36)25-14-15-30-38-25/h5,8-9,12-15,21-22,24,26H,3-4,6-7,10-11,16-20H2,1-2H3,(H,31,36)(H,32,35)/t21-,24-,26-/m0/s1

>  <InChI Key>
BFBAECDXNIVKOY-CVJWPJSTSA-N

