
 CHEMBL1270125

 85 87  0  0  0  0  0  0  0  0999 V2000
    0.2181    0.9096   -1.0671 C   0  0  0  0  0
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    5.8437    0.3036   -4.0815 H   0  0  0  0  0
    7.3668    0.0163   -3.2186 H   0  0  0  0  0
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    6.3058    2.7792   -4.0470 H   0  0  0  0  0
    7.1087    1.4432   -6.0090 H   0  0  0  0  0
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    9.3016    2.0841   -9.6797 H   0  0  0  0  0
    9.6431    3.8132   -9.6404 H   0  0  0  0  0
    7.9251    1.3652  -11.5110 H   0  0  0  0  0
    5.1682    3.8080  -13.3401 H   0  0  0  0  0
    5.6572    5.6971  -11.7821 H   0  0  0  0  0
    7.3781    5.3670  -10.0116 H   0  0  0  0  0
    4.8628    3.4583   -0.3065 H   0  0  0  0  0
    5.6752    4.4516    1.4906 H   0  0  0  0  0
    6.6997    2.6410    3.7385 H   0  0  0  0  0
    5.1942    3.5333    3.7213 H   0  0  0  0  0
    8.0384    4.6877    3.7434 H   0  0  0  0  0
    6.4580    6.2419    2.5165 H   0  0  0  0  0
    7.1923    6.9039    3.9550 H   0  0  0  0  0
    4.8165    7.4923    3.8748 H   0  0  0  0  0
    4.3487    5.7998    3.7602 H   0  0  0  0  0
    5.7462    7.1688    6.1107 H   0  0  0  0  0
    4.0918    6.5665    6.0807 H   0  0  0  0  0
    5.6746    5.0310    7.2745 H   0  0  0  0  0
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    7.2410    3.6503    5.8994 H   0  0  0  0  0
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   10.5355    3.1921    1.4424 H   0  0  0  0  0
   12.6560    4.1166   -0.0379 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1270125

>  <PubChem CID>
49788308

>  <Formula>
C30H44N6O5

>  <Molecular Weight>
568.719000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C30H44N6O5/c1-3-21(2)27(30(40)32-16-8-7-13-26(37)33-20-23-12-9-15-31-19-23)36-28(38)24(18-22-10-5-4-6-11-22)35-29(39)25-14-17-34-41-25/h9,12,14-15,17,19,21-22,24,27H,3-8,10-11,13,16,18,20H2,1-2H3,(H,32,40)(H,33,37)(H,35,39)(H,36,38)/t21-,24-,27-/m0/s1

>  <InChI Key>
KLLBQRUFCCGKRM-DDZLNHKNSA-N

