
 CHEMBL308621

 89 92  0  0  0  0  0  0  0  0999 V2000
   10.2247    8.2733    0.9782 C   0  0  0  0  0
    9.6278    7.0180    1.6282 C   0  0  0  0  0
   10.1873    6.7730    3.0426 C   0  0  0  0  0
    9.6119    7.7455    4.0849 C   0  0  0  0  0
    8.0831    7.8946    3.9977 C   0  0  0  0  0
    7.6396    8.1486    2.5491 C   0  0  0  0  0
    8.1498    7.0353    1.7234 N   0  0  0  0  0
    7.3843    5.8644    1.6450 C   0  0  0  0  0
    6.1761    5.8057    1.8627 O   0  0  0  0  0
    8.0766    4.7315    1.3041 N   0  0  0  0  0
    7.4145    3.4325    1.2463 C   0  0  0  0  0
    8.1627    2.4857    0.2933 C   0  0  0  0  0
    8.1347    2.8746   -1.2041 C   0  0  0  0  0
    8.8999    4.1631   -1.5214 C   0  0  0  0  0
    8.7350    1.7321   -2.0325 C   0  0  0  0  0
    7.4727    2.8934    2.6998 C   0  0  0  0  0
    8.4447    2.2821    3.1450 O   0  0  0  0  0
    6.4507    3.3134    3.5163 N   0  0  0  0  0
    6.3631    2.9302    4.9321 C   0  0  0  0  0
    5.5672    3.9924    5.7044 C   0  0  0  0  0
    5.4658    3.7529    7.1810 C   0  0  0  0  0
    4.3664    3.2435    7.8554 C   0  0  0  0  0
    4.7082    3.1218    9.1792 N   0  0  0  0  0
    5.9582    3.6449    9.4040 C   0  0  0  0  0
    6.6668    3.7947   10.6024 C   0  0  0  0  0
    7.9247    4.3986   10.5394 C   0  0  0  0  0
    8.4556    4.8196    9.3228 C   0  0  0  0  0
    7.7401    4.6451    8.1308 C   0  0  0  0  0
    6.4607    4.0520    8.1690 C   0  0  0  0  0
    3.0143    2.8539    7.3750 C   0  0  0  0  0
    5.7125    1.5256    5.0396 C   0  0  0  0  0
    4.8905    1.1095    4.2255 O   0  0  0  0  0
    6.1261    0.7754    6.1267 N   0  0  0  0  0
    5.6332   -0.5886    6.3646 C   0  0  0  0  0
    6.7137   -1.4220    7.0776 C   0  0  0  0  0
    6.3055   -2.8293    7.3595 C   0  0  0  0  0
    6.3871   -3.9859    6.6143 C   0  0  0  0  0
    5.8763   -5.0513    7.3091 N   0  0  0  0  0
    5.4921   -4.5636    8.4658 C   0  0  0  0  0
    5.7359   -3.2232    8.5479 N   0  0  0  0  0
    4.3891   -0.5378    7.2490 C   0  0  0  0  0
    4.3438   -0.1640    8.4145 O   0  0  0  0  0
    3.2692   -0.9473    6.6213 O   0  0  0  0  0
    6.1505    8.4785    2.4415 C   0  0  0  0  0
    9.7260    8.4916    0.0280 H   0  0  0  0  0
   11.2899    8.1181    0.7723 H   0  0  0  0  0
   10.1523    9.1631    1.6096 H   0  0  0  0  0
    9.9428    6.1989    0.9743 H   0  0  0  0  0
   11.2817    6.8342    3.0380 H   0  0  0  0  0
    9.9338    5.7530    3.3584 H   0  0  0  0  0
    9.8881    7.4059    5.0898 H   0  0  0  0  0
   10.0735    8.7305    3.9500 H   0  0  0  0  0
    7.6130    6.9777    4.3764 H   0  0  0  0  0
    7.7610    8.7150    4.6485 H   0  0  0  0  0
    8.1340    9.0585    2.1927 H   0  0  0  0  0
    9.0198    4.6711    1.6474 H   0  0  0  0  0
    6.3701    3.5422    0.9321 H   0  0  0  0  0
    7.7143    1.4881    0.3980 H   0  0  0  0  0
    9.2085    2.3809    0.6128 H   0  0  0  0  0
    7.0922    3.0064   -1.5187 H   0  0  0  0  0
    9.8899    4.1654   -1.0527 H   0  0  0  0  0
    8.3523    5.0471   -1.1837 H   0  0  0  0  0
    9.0413    4.2824   -2.6013 H   0  0  0  0  0
    9.7771    1.5446   -1.7508 H   0  0  0  0  0
    8.7125    1.9699   -3.1018 H   0  0  0  0  0
    8.1706    0.8055   -1.8872 H   0  0  0  0  0
    5.6530    3.7681    3.0800 H   0  0  0  0  0
    7.3848    2.8594    5.3263 H   0  0  0  0  0
    4.5613    4.0763    5.2753 H   0  0  0  0  0
    6.0339    4.9741    5.5433 H   0  0  0  0  0
    4.1114    2.7399    9.9002 H   0  0  0  0  0
    6.2511    3.4733   11.5522 H   0  0  0  0  0
    8.4926    4.5479   11.4553 H   0  0  0  0  0
    9.4323    5.2970    9.2980 H   0  0  0  0  0
    8.1632    4.9897    7.1920 H   0  0  0  0  0
    2.6953    3.4880    6.5428 H   0  0  0  0  0
    2.2688    2.9549    8.1707 H   0  0  0  0  0
    3.0076    1.8188    7.0299 H   0  0  0  0  0
    6.5228    1.2773    6.9157 H   0  0  0  0  0
    5.3729   -1.0524    5.4056 H   0  0  0  0  0
    7.0031   -0.9365    8.0199 H   0  0  0  0  0
    7.6213   -1.4355    6.4597 H   0  0  0  0  0
    6.7862   -4.1099    5.6151 H   0  0  0  0  0
    5.0383   -5.1252    9.2715 H   0  0  0  0  0
    5.5218   -2.6303    9.3405 H   0  0  0  0  0
    2.5421   -0.8275    7.2638 H   0  0  0  0  0
    5.5206    7.7662    2.9815 H   0  0  0  0  0
    5.8306    8.5138    1.3946 H   0  0  0  0  0
    5.9546    9.4628    2.8826 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 49  1  0  0  0
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  4  5  1  0  0  0
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  6  7  1  0  0  0
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  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
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 41 43  1  0  0  0
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 44 87  1  0  0  0
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 44 89  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL308621

>  <PubChem CID>
44314906

>  <Formula>
C32H45N7O5

>  <Molecular Weight>
607.756000

>  <IUPAC Name>
2-[[(2R)-2-[[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
6

>  <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(CC4=CN=CN4)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(CC4=CN=CN4)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C32H45N7O5/c1-18(2)13-26(38-32(44)39-19(3)9-8-10-20(39)4)29(40)36-27(15-24-21(5)35-25-12-7-6-11-23(24)25)30(41)37-28(31(42)43)14-22-16-33-17-34-22/h6-7,11-12,16-20,26-28,35H,8-10,13-15H2,1-5H3,(H,33,34)(H,36,40)(H,37,41)(H,38,44)(H,42,43)/t19-,20+,26?,27-,28?/m1/s1

>  <InChI Key>
BGEFPQTXZJNKSN-NYTDMIIGSA-N

