
 CHEMBL176565

 79 82  0  0  0  0  0  0  0  0999 V2000
    1.2640    0.3107    1.1340 C   0  0  0  0  0
    2.3780   -0.4200    1.7646 C   0  0  0  0  0
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   10.5154   -3.9304    0.6334 H   0  0  0  0  0
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    2.7044   -5.2801    3.5734 H   0  0  0  0  0
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    7.2464  -10.1174    2.3606 H   0  0  0  0  0
    8.4541  -10.2215    1.0886 H   0  0  0  0  0
    8.7417   -8.2568    3.4332 H   0  0  0  0  0
    9.1927   -9.9433    3.6093 H   0  0  0  0  0
   11.0671   -8.3831    3.0900 H   0  0  0  0  0
   10.9706   -9.8195    2.1085 H   0  0  0  0  0
   11.5257   -7.4266    1.1116 H   0  0  0  0  0
   10.7668   -8.6853    0.1738 H   0  0  0  0  0
    9.1946   -6.4456    1.5573 H   0  0  0  0  0
    9.8197   -6.3754   -0.0891 H   0  0  0  0  0
    7.6345   -7.0989   -0.4631 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL176565

>  <PubChem CID>
10506524

>  <Formula>
C29H40N6O4

>  <Molecular Weight>
536.677000

>  <IUPAC Name>
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-N,5-dimethyl-1,3-oxazole-4-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(N=C(O1)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC(C)C)NC(=O)N4CCCCCC4)C(=O)NC

>  <Isomeric SMILES>
CC1=C(N=C(O1)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(C)C)NC(=O)N4CCCCCC4)C(=O)NC

>  <InChI Std. ID>
InChI=1S/C29H40N6O4/c1-18(2)15-23(33-29(38)35-13-9-5-6-10-14-35)26(36)32-24(28-34-25(19(3)39-28)27(37)30-4)16-20-17-31-22-12-8-7-11-21(20)22/h7-8,11-12,17-18,23-24,31H,5-6,9-10,13-16H2,1-4H3,(H,30,37)(H,32,36)(H,33,38)/t23-,24+/m0/s1

>  <InChI Key>
GJMWRNQOTARVKK-BJKOFHAPSA-N

