
 CHEMBL308584

 89 91  0  0  0  0  0  0  0  0999 V2000
    8.5495    9.4648    2.1759 C   0  0  0  0  0
    7.4669    8.4085    2.4326 C   0  0  0  0  0
    6.6388    8.7010    3.6963 C   0  0  0  0  0
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    5.7305    9.4512    1.0208 C   0  0  0  0  0
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    6.0198    6.9878    0.9350 C   0  0  0  0  0
    4.9687    6.8159    0.3235 O   0  0  0  0  0
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    8.1620   10.4875    2.1826 H   0  0  0  0  0
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    6.0646    7.8024    3.9528 H   0  0  0  0  0
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    6.1980   10.8043    3.4795 H   0  0  0  0  0
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    6.9543    4.7503   -1.0145 H   0  0  0  0  0
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    7.2208    3.1456   -2.7835 H   0  0  0  0  0
    7.5185    1.4386   -2.4343 H   0  0  0  0  0
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    6.9708    1.4805    1.1790 H   0  0  0  0  0
    4.9222    3.9592    2.9916 H   0  0  0  0  0
    4.9995    2.5413    4.8260 H   0  0  0  0  0
    8.0478    2.3239    4.5104 H   0  0  0  0  0
    6.9003    1.1256    3.9552 H   0  0  0  0  0
    8.2695    0.7495    9.0145 H   0  0  0  0  0
    6.5349   -1.3546    9.6278 H   0  0  0  0  0
    4.7426   -2.7472    8.6124 H   0  0  0  0  0
    3.9696   -2.3113    6.3081 H   0  0  0  0  0
    4.9573   -0.4742    4.9691 H   0  0  0  0  0
    8.9324    3.4069    6.5415 H   0  0  0  0  0
   10.0512    2.0384    6.5827 H   0  0  0  0  0
    9.4700    2.7472    8.0992 H   0  0  0  0  0
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    5.8909    3.8453    9.4845 H   0  0  0  0  0
    4.2898    4.3052    8.9140 H   0  0  0  0  0
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    6.2614    6.1624   10.3742 H   0  0  0  0  0
    4.3852    6.4069   13.7350 H   0  0  0  0  0
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    5.8244    6.8628   12.8034 H   0  0  0  0  0
    8.4331    7.1286    7.7337 H   0  0  0  0  0
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    5.6022    9.2079   -1.1400 H   0  0  0  0  0
    4.6331   10.5390   -0.4917 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL308584

>  <PubChem CID>
44314575

>  <Formula>
C31H47N5O5S

>  <Molecular Weight>
601.807000

>  <IUPAC Name>
2-[[(2R)-2-[[2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CCCC(N1C(=O)NC(CC(C)C)C(=O)NC(CC2=C(NC3=CC=CC=C32)C)C(=O)NC(CCSC)C(=O)O)C

>  <Isomeric SMILES>
C[C@@H]1CCC[C@@H](N1C(=O)NC(CC(C)C)C(=O)N[C@H](CC2=C(NC3=CC=CC=C32)C)C(=O)NC(CCSC)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C31H47N5O5S/c1-18(2)16-26(35-31(41)36-19(3)10-9-11-20(36)4)28(37)34-27(29(38)33-25(30(39)40)14-15-42-6)17-23-21(5)32-24-13-8-7-12-22(23)24/h7-8,12-13,18-20,25-27,32H,9-11,14-17H2,1-6H3,(H,33,38)(H,34,37)(H,35,41)(H,39,40)/t19-,20+,25?,26?,27-/m1/s1

>  <InChI Key>
GRBBTKDQISANRY-PTXMJFOZSA-N

