
 CHEMBL1269138

 92 95  0  0  0  0  0  0  0  0999 V2000
    1.1346    3.0348    1.8016 C   0  0  0  0  0
    2.5537    2.5350    1.5688 C   0  0  0  0  0
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    3.8198   -2.2658   -7.7011 H   0  0  0  0  0
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    0.1470   -0.1117   -9.8995 H   0  0  0  0  0
    1.7934    2.3123   -9.6295 H   0  0  0  0  0
    2.1676    1.0231  -10.5475 H   0  0  0  0  0
    5.1913    3.6597   -0.0129 H   0  0  0  0  0
    6.9232    4.1880    1.7457 H   0  0  0  0  0
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    9.6936    6.1594    3.2532 H   0  0  0  0  0
    8.4262    5.3700    5.1939 H   0  0  0  0  0
    8.1288    3.8134    4.4339 H   0  0  0  0  0
   10.8267    4.9635    5.2935 H   0  0  0  0  0
    9.9883    3.5939    6.0156 H   0  0  0  0  0
   11.8695    2.9172    4.4963 H   0  0  0  0  0
   10.3230    2.2362    4.0185 H   0  0  0  0  0
   11.7476    4.6422    2.7872 H   0  0  0  0  0
   11.5025    3.0760    2.0293 H   0  0  0  0  0
    8.4118    3.9926   -0.8458 H   0  0  0  0  0
    6.3258    8.0272   -1.8716 H   0  0  0  0  0
    7.9873    8.3139   -4.0614 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1269138

>  <PubChem CID>
49788439

>  <Formula>
C31H50N6O5

>  <Molecular Weight>
586.778000

>  <IUPAC Name>
N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C)C(C(=O)N1CCCC(C1)C(=O)N2CCC(CC2)CN)NC(=O)C(CC3CCCCC3)NC(=O)C4=CC=NO4

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N1CCCC(C1)C(=O)N2CCC(CC2)CN)NC(=O)[C@H](CC3CCCCC3)NC(=O)C4=CC=NO4

>  <InChI Std. ID>
InChI=1S/C31H50N6O5/c1-3-21(2)27(31(41)37-15-7-10-24(20-37)30(40)36-16-12-23(19-32)13-17-36)35-28(38)25(18-22-8-5-4-6-9-22)34-29(39)26-11-14-33-42-26/h11,14,21-25,27H,3-10,12-13,15-20,32H2,1-2H3,(H,34,39)(H,35,38)/t21-,24?,25-,27-/m0/s1

>  <InChI Key>
AMNLTFLUWVERKC-LNCZRNRQSA-N

