
 CHEMBL289310

 73 74  0  0  0  0  0  0  0  0999 V2000
    4.8732   -0.2976    2.1749 C   0  0  0  0  0
    5.6328   -0.8631    0.9694 C   0  0  0  0  0
    7.0677   -1.2090    1.3956 C   0  0  0  0  0
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    4.7744    1.9629   -1.0117 N   0  0  0  0  0
    5.8568    2.8678   -0.6281 C   0  0  0  0  0
    7.0007    2.7975   -1.6469 C   0  0  0  0  0
    8.1961    3.5998   -1.2383 C   0  0  0  0  0
    8.4606    4.9041   -1.6064 C   0  0  0  0  0
    9.6426    5.2830   -1.0344 N   0  0  0  0  0
   10.1625    4.2491   -0.2924 C   0  0  0  0  0
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   10.7585    1.8966    1.0306 C   0  0  0  0  0
    9.5822    1.9800    0.2767 C   0  0  0  0  0
    9.2752    3.1778   -0.3998 C   0  0  0  0  0
    5.2466    4.2808   -0.5580 C   0  0  0  0  0
    5.1542    5.0163   -1.5385 O   0  0  0  0  0
    4.6698    4.6059    0.6522 N   0  0  0  0  0
    4.0861    5.9264    0.9153 C   0  0  0  0  0
    2.7551    6.1099    0.1672 C   0  0  0  0  0
    2.0377    7.4473    0.3639 C   0  0  0  0  0
    3.0742    8.8813   -0.0678 S   0  0  0  0  0
    1.8259   10.1819    0.0883 C   0  0  0  0  0
    3.8717    6.0382    2.4390 C   0  0  0  0  0
    3.6006    5.0590    3.1340 O   0  0  0  0  0
    3.9671    7.3081    2.9571 N   0  0  0  0  0
    3.7822    7.5901    4.3860 C   0  0  0  0  0
    4.9394    7.0519    5.2281 C   0  0  0  0  0
    4.6467    7.2499    6.6868 C   0  0  0  0  0
    3.6143    7.6625    7.1793 O   0  0  0  0  0
    5.6856    6.8818    7.4642 O   0  0  0  0  0
    3.6943    9.1202    4.5271 C   0  0  0  0  0
    4.6761    9.8546    4.5847 O   0  0  0  0  0
    2.4424    9.6553    4.4043 N   0  0  0  0  0
    3.8524   -0.0132    1.8983 H   0  0  0  0  0
    5.3584    0.6176    2.5363 H   0  0  0  0  0
    4.8211   -1.0148    2.9976 H   0  0  0  0  0
    7.6024   -0.3179    1.7401 H   0  0  0  0  0
    7.6389   -1.6080    0.5491 H   0  0  0  0  0
    7.0822   -1.9520    2.2003 H   0  0  0  0  0
    3.9018   -2.0065    0.2553 H   0  0  0  0  0
    5.0694   -2.9613    1.1486 H   0  0  0  0  0
    5.4250   -2.4465   -0.5161 H   0  0  0  0  0
    3.9982    2.3239   -1.5520 H   0  0  0  0  0
    6.2196    2.5913    0.3706 H   0  0  0  0  0
    6.6538    3.1336   -2.6331 H   0  0  0  0  0
    7.3082    1.7527   -1.7857 H   0  0  0  0  0
    7.8987    5.5923   -2.2262 H   0  0  0  0  0
   10.0757    6.1896   -1.1409 H   0  0  0  0  0
   12.0224    5.0267    0.5200 H   0  0  0  0  0
   12.5377    2.8985    1.7013 H   0  0  0  0  0
   10.9987    0.9721    1.5496 H   0  0  0  0  0
    8.9180    1.1242    0.2090 H   0  0  0  0  0
    4.6588    3.9325    1.4138 H   0  0  0  0  0
    4.8301    6.6650    0.5979 H   0  0  0  0  0
    2.0637    5.3128    0.4729 H   0  0  0  0  0
    2.9118    5.9604   -0.9083 H   0  0  0  0  0
    1.6964    7.5536    1.3980 H   0  0  0  0  0
    1.1490    7.4592   -0.2768 H   0  0  0  0  0
    2.2524   11.1318   -0.2443 H   0  0  0  0  0
    1.5173   10.2839    1.1315 H   0  0  0  0  0
    0.9558    9.9568   -0.5340 H   0  0  0  0  0
    4.2610    8.0731    2.3525 H   0  0  0  0  0
    2.8338    7.1352    4.6980 H   0  0  0  0  0
    5.8773    7.5604    4.9789 H   0  0  0  0  0
    5.0739    5.9783    5.0608 H   0  0  0  0  0
    5.3873    7.0521    8.3819 H   0  0  0  0  0
    1.6185    9.1005    4.5924 H   0  0  0  0  0
    2.3727   10.6550    4.5578 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
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  6  7  2  0  0  0
  8  9  1  0  0  0
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  9 20  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
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 10 50  1  0  0  0
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 11 19  1  0  0  0
 11 12  2  0  0  0
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 18 57  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
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 23 28  1  0  0  0
 23 24  1  0  0  0
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 26 27  1  0  0  0
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 27 65  1  0  0  0
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 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 32 70  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 71  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 72  1  0  0  0
 38 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL289310

>  <PubChem CID>
13503156

>  <Formula>
C25H35N5O7S

>  <Molecular Weight>
549.643000

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

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N

>  <InChI Std. ID>
InChI=1S/C25H35N5O7S/c1-25(2,3)37-24(36)30-19(11-14-13-27-16-8-6-5-7-15(14)16)23(35)28-17(9-10-38-4)22(34)29-18(21(26)33)12-20(31)32/h5-8,13,17-19,27H,9-12H2,1-4H3,(H2,26,33)(H,28,35)(H,29,34)(H,30,36)(H,31,32)/t17-,18-,19-/m0/s1

>  <InChI Key>
PXSQBRBIFHOIGT-FHWLQOOXSA-N

