
 CHEMBL77083

 86 89  0  0  0  0  0  0  0  0999 V2000
    2.7771    5.6184   -7.1430 C   0  0  0  0  0
    4.0473    5.1403   -6.4571 C   0  0  0  0  0
    3.8888    5.0995   -4.9352 C   0  0  0  0  0
    5.1577    4.5619   -4.2647 C   0  0  0  0  0
    5.1174    4.5588   -2.7290 C   0  0  0  0  0
    3.9740    3.6676   -2.2138 C   0  0  0  0  0
    2.7786    3.9100   -2.2528 O   0  0  0  0  0
    4.3982    2.4596   -1.7659 O   0  0  0  0  0
    6.3972    4.0373   -2.2221 N   0  0  0  0  0
    7.4795    4.8268   -1.8922 C   0  0  0  0  0
    7.4782    6.0490   -2.0129 O   0  0  0  0  0
    8.7231    4.0273   -1.4473 C   0  0  0  0  0
    9.4373    3.5128   -2.7105 C   0  0  0  0  0
   10.7367    2.7924   -2.4734 C   0  0  0  0  0
   10.9400    1.6207   -1.7566 C   0  0  0  0  0
   12.2827    1.3390   -1.7926 N   0  0  0  0  0
   12.9575    2.2627   -2.5491 C   0  0  0  0  0
   14.3178    2.3386   -2.8724 C   0  0  0  0  0
   14.7391    3.4112   -3.6606 C   0  0  0  0  0
   13.8322    4.3683   -4.1052 C   0  0  0  0  0
   12.4745    4.2748   -3.7730 C   0  0  0  0  0
   12.0205    3.1983   -2.9803 C   0  0  0  0  0
   10.0196    0.7338   -0.9986 C   0  0  0  0  0
    9.5987    4.8328   -0.5970 N   0  0  0  0  0
   10.1926    4.2793    0.5143 C   0  0  0  0  0
    9.8879    3.1622    0.9407 O   0  0  0  0  0
   11.1992    5.1586    1.2870 C   0  0  0  0  0
   10.4895    5.8109    2.4521 C   0  0  0  0  0
   10.6671    7.2730    2.7790 C   0  0  0  0  0
    9.3614    6.7893    2.2168 C   0  0  0  0  0
   12.1761    4.2147    1.8407 N   0  0  0  0  0
   13.4593    4.1068    1.3990 C   0  0  0  0  0
   13.9029    4.8545    0.5320 O   0  0  0  0  0
   14.2228    3.1139    2.0201 N   0  0  0  0  0
   13.8294    2.2025    3.1226 C   0  0  0  0  0
   13.5314    0.8204    2.5324 C   0  0  0  0  0
   14.7813    0.2795    1.8282 C   0  0  0  0  0
   15.3416    1.2747    0.8063 C   0  0  0  0  0
   15.4765    2.7159    1.3425 C   0  0  0  0  0
   16.7091    2.8761    2.2404 C   0  0  0  0  0
   12.7683    2.6597    4.1233 C   0  0  0  0  0
    2.9222    5.6502   -8.2275 H   0  0  0  0  0
    2.5023    6.6229   -6.8067 H   0  0  0  0  0
    1.9403    4.9441   -6.9338 H   0  0  0  0  0
    4.8754    5.8055   -6.7268 H   0  0  0  0  0
    4.2986    4.1407   -6.8313 H   0  0  0  0  0
    3.0338    4.4587   -4.6940 H   0  0  0  0  0
    3.6639    6.1034   -4.5569 H   0  0  0  0  0
    6.0151    5.1630   -4.5941 H   0  0  0  0  0
    5.3421    3.5409   -4.6261 H   0  0  0  0  0
    4.9705    5.5675   -2.3291 H   0  0  0  0  0
    3.5610    1.9988   -1.5375 H   0  0  0  0  0
    6.4035    3.0483   -1.9876 H   0  0  0  0  0
    8.3589    3.1809   -0.8565 H   0  0  0  0  0
    9.6152    4.3628   -3.3825 H   0  0  0  0  0
    8.7683    2.8405   -3.2633 H   0  0  0  0  0
   12.7211    0.5565   -1.3295 H   0  0  0  0  0
   15.0270    1.5969   -2.5220 H   0  0  0  0  0
   15.7902    3.5016   -3.9235 H   0  0  0  0  0
   14.1807    5.1993   -4.7129 H   0  0  0  0  0
   11.7836    5.0325   -4.1284 H   0  0  0  0  0
    8.9753    1.0320   -1.1179 H   0  0  0  0  0
   10.2632    0.7525    0.0688 H   0  0  0  0  0
   10.1113   -0.2998   -1.3458 H   0  0  0  0  0
    9.8648    5.7557   -0.9180 H   0  0  0  0  0
   11.6768    5.8808    0.6181 H   0  0  0  0  0
   10.3522    5.1219    3.2810 H   0  0  0  0  0
   11.2985    7.8806    2.1414 H   0  0  0  0  0
   10.6893    7.5583    3.8252 H   0  0  0  0  0
    8.5039    6.7225    2.8785 H   0  0  0  0  0
    9.1081    7.0790    1.2035 H   0  0  0  0  0
   11.7519    3.3122    1.9954 H   0  0  0  0  0
   14.7255    2.1059    3.7470 H   0  0  0  0  0
   13.2285    0.1191    3.3181 H   0  0  0  0  0
   12.7053    0.8851    1.8129 H   0  0  0  0  0
   15.5497    0.0527    2.5773 H   0  0  0  0  0
   14.5431   -0.6667    1.3283 H   0  0  0  0  0
   16.3064    0.9133    0.4298 H   0  0  0  0  0
   14.6588    1.2880   -0.0489 H   0  0  0  0  0
   15.6482    3.3616    0.4735 H   0  0  0  0  0
   16.7368    2.1475    3.0564 H   0  0  0  0  0
   16.7385    3.8765    2.6841 H   0  0  0  0  0
   17.6262    2.7355    1.6578 H   0  0  0  0  0
   11.7474    2.5064    3.7635 H   0  0  0  0  0
   12.9047    3.7103    4.3983 H   0  0  0  0  0
   12.8510    2.0672    5.0420 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
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  5  9  1  0  0  0
  5  6  1  0  0  0
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  6  7  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL77083

>  <PubChem CID>
44314905

>  <Formula>
C31H45N5O5

>  <Molecular Weight>
567.731000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC(C(=O)O)NC(=O)C(CC1=C(NC2=CC=CC=C21)C)NC(=O)C(C3CC3)NC(=O)N4C(CCCC4C)C

>  <Isomeric SMILES>
CCCCC(C(=O)O)NC(=O)[C@@H](CC1=C(NC2=CC=CC=C21)C)NC(=O)C(C3CC3)NC(=O)N4[C@@H](CCC[C@@H]4C)C

>  <InChI Std. ID>
InChI=1S/C31H45N5O5/c1-5-6-13-25(30(39)40)33-28(37)26(17-23-20(4)32-24-14-8-7-12-22(23)24)34-29(38)27(21-15-16-21)35-31(41)36-18(2)10-9-11-19(36)3/h7-8,12,14,18-19,21,25-27,32H,5-6,9-11,13,15-17H2,1-4H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t18-,19+,25?,26-,27?/m1/s1

>  <InChI Key>
AVDKZALHMMWCNH-MFDHTJENSA-N

