
 CHEMBL94917

 76 78  0  0  0  0  0  0  0  0999 V2000
    2.2431    1.7118    3.4182 C   0  0  0  0  0
    2.9832    1.9190    2.0910 C   0  0  0  0  0
    2.7553    3.3563    1.6199 C   0  0  0  0  0
    4.4733    1.5431    2.2785 C   0  0  0  0  0
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    4.1569   -0.4161    0.1389 O   0  0  0  0  0
    5.3913    0.8493   -1.3170 N   0  0  0  0  0
    5.1646    0.0079   -2.5000 C   0  0  0  0  0
    4.0857    0.6501   -3.3569 C   0  0  0  0  0
    3.7077   -0.2404   -4.4956 C   0  0  0  0  0
    4.2374   -0.2227   -5.5985 O   0  0  0  0  0
    2.7464   -1.1250   -4.2000 O   0  0  0  0  0
    6.5639   -0.1567   -3.1388 C   0  0  0  0  0
    7.5436   -0.4924   -2.4701 O   0  0  0  0  0
    6.7509    0.1510   -4.4489 N   0  0  0  0  0
    5.5516    2.8656    0.4660 N   0  0  0  0  0
    6.7075    3.5962    0.5882 C   0  0  0  0  0
    7.7110    3.1860    1.1642 O   0  0  0  0  0
    6.6102    5.0076   -0.0120 C   0  0  0  0  0
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    4.9334    7.9907    0.2232 C   0  0  0  0  0
    5.2101    9.3043   -0.0510 N   0  0  0  0  0
    6.5227    9.5877    0.2434 C   0  0  0  0  0
    7.2396   10.7840    0.1188 C   0  0  0  0  0
    8.5851   10.7768    0.4996 C   0  0  0  0  0
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    8.4546    8.4334    1.1056 C   0  0  0  0  0
    7.0957    8.4131    0.7290 C   0  0  0  0  0
    7.8803    5.3084   -0.6562 N   0  0  0  0  0
    8.0432    6.1476   -1.7175 C   0  0  0  0  0
    9.1525    6.4850   -2.1069 O   0  0  0  0  0
    6.8616    6.5261   -2.2624 O   0  0  0  0  0
    6.9389    7.4835   -3.3216 C   0  0  0  0  0
    6.9605    6.7701   -4.6483 C   0  0  0  0  0
    5.7711    6.3477   -5.2599 C   0  0  0  0  0
    5.8087    5.6556   -6.4721 C   0  0  0  0  0
    7.0325    5.3710   -7.0769 C   0  0  0  0  0
    8.2195    5.7780   -6.4720 C   0  0  0  0  0
    8.1838    6.4726   -5.2636 C   0  0  0  0  0
    2.3274    0.6733    3.7543 H   0  0  0  0  0
    1.1770    1.9384    3.3094 H   0  0  0  0  0
    2.6485    2.3596    4.2031 H   0  0  0  0  0
    2.5273    1.2453    1.3566 H   0  0  0  0  0
    3.3663    4.0658    2.1868 H   0  0  0  0  0
    1.7060    3.6480    1.7385 H   0  0  0  0  0
    2.9804    3.4674    0.5568 H   0  0  0  0  0
    4.5129    0.5406    2.7264 H   0  0  0  0  0
    4.9192    2.2239    3.0165 H   0  0  0  0  0
    6.3510    1.1446    1.3309 H   0  0  0  0  0
    6.2236    1.4340   -1.3192 H   0  0  0  0  0
    4.8457   -0.9919   -2.1808 H   0  0  0  0  0
    4.4072    1.6173   -3.7616 H   0  0  0  0  0
    3.1832    0.8589   -2.7670 H   0  0  0  0  0
    2.6131   -1.6524   -5.0167 H   0  0  0  0  0
    6.0063    0.2000   -5.1398 H   0  0  0  0  0
    7.6807   -0.0156   -4.8145 H   0  0  0  0  0
    4.8405    3.1896   -0.1760 H   0  0  0  0  0
    5.8193    5.0193   -0.7720 H   0  0  0  0  0
    7.0170    5.9171    1.9175 H   0  0  0  0  0
    5.3193    5.6384    1.6075 H   0  0  0  0  0
    3.9437    7.5920    0.0464 H   0  0  0  0  0
    4.5504    9.9766   -0.4168 H   0  0  0  0  0
    6.7762   11.6890   -0.2595 H   0  0  0  0  0
    9.1718   11.6883    0.4136 H   0  0  0  0  0
   10.2361    9.6309    1.2693 H   0  0  0  0  0
    8.9390    7.5356    1.4776 H   0  0  0  0  0
    8.7362    5.0096   -0.2024 H   0  0  0  0  0
    7.7902    8.1658   -3.2080 H   0  0  0  0  0
    6.0422    8.1117   -3.2582 H   0  0  0  0  0
    4.8114    6.5536   -4.7928 H   0  0  0  0  0
    4.8844    5.3338   -6.9441 H   0  0  0  0  0
    7.0631    4.8277   -8.0175 H   0  0  0  0  0
    9.1762    5.5502   -6.9348 H   0  0  0  0  0
    9.1193    6.7717   -4.7924 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
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  2  4  1  0  0  0
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  9 10  1  0  0  0
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 38 39  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL94917

>  <PubChem CID>
44326908

>  <Formula>
C29H35N5O7

>  <Molecular Weight>
565.627000

>  <IUPAC Name>
(3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(=O)O)C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)OCC3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C29H35N5O7/c1-17(2)12-23(27(38)32-22(26(30)37)14-25(35)36)33-28(39)24(13-19-15-31-21-11-7-6-10-20(19)21)34-29(40)41-16-18-8-4-3-5-9-18/h3-11,15,17,22-24,31H,12-14,16H2,1-2H3,(H2,30,37)(H,32,38)(H,33,39)(H,34,40)(H,35,36)/t22-,23-,24-/m0/s1

>  <InChI Key>
ATSCMFOPMJPIJV-HJOGWXRNSA-N

