
 CHEMBL2372395

 80 81  0  0  0  0  0  0  0  0999 V2000
    5.4953    1.3285    5.2866 C   0  0  0  0  0
    5.8276    2.7436    5.3902 N   0  0  0  0  0
    5.2376    3.4499    6.5369 C   0  0  0  0  0
    6.0413    3.2904    7.8269 C   0  0  0  0  0
    6.5008    2.2299    8.2304 O   0  0  0  0  0
    6.1163    4.4858    8.4746 O   0  0  0  0  0
    6.8442    4.5149    9.7045 C   0  0  0  0  0
    6.8397    3.4187    4.7191 C   0  0  0  0  0
    7.2604    4.5012    5.1478 O   0  0  0  0  0
    7.4953    2.8476    3.4414 C   0  0  0  0  0
    8.4077    1.6571    3.7663 C   0  0  0  0  0
    9.3800    1.3647    2.6480 C   0  0  0  0  0
   10.6239    2.0082    2.6029 C   0  0  0  0  0
   11.5087    1.7546    1.5549 C   0  0  0  0  0
   11.1591    0.8587    0.5461 C   0  0  0  0  0
    9.9236    0.2162    0.5812 C   0  0  0  0  0
    9.0356    0.4695    1.6260 C   0  0  0  0  0
    6.4717    2.5681    2.4306 N   0  0  0  0  0
    5.9462    3.4384    1.5235 C   0  0  0  0  0
    4.7453    3.2971    1.2685 O   0  0  0  0  0
    6.7518    4.5947    0.8897 C   0  0  0  0  0
    6.7797    5.8343    1.7907 C   0  0  0  0  0
    7.0900    7.0895    0.9760 C   0  0  0  0  0
    7.1295    8.5580    2.0557 S   0  0  0  0  0
    5.7247    8.8161    2.5147 O   0  0  0  0  0
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    8.1028    4.2036    0.4809 N   0  0  0  0  0
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    6.5943    2.6208   -1.7654 C   0  0  0  0  0
    6.0336    2.0909   -3.0668 C   0  0  0  0  0
    6.6009    0.9719   -3.6903 C   0  0  0  0  0
    6.0770    0.4978   -4.8940 C   0  0  0  0  0
    4.9900    1.1417   -5.4749 C   0  0  0  0  0
    4.4188    2.2559   -4.8755 C   0  0  0  0  0
    4.9423    2.7328   -3.6730 C   0  0  0  0  0
    4.5092    0.6426   -6.6503 O   0  0  0  0  0
    7.0288    5.0008   -2.3172 N   0  0  0  0  0
    7.7714    5.9269   -2.7937 C   0  0  0  0  0
    9.1085    5.9798   -2.9744 N   0  0  0  0  0
    7.2145    7.0904   -3.1894 N   0  0  0  0  0
    5.8139    0.8801    4.3507 H   0  0  0  0  0
    4.4103    1.2104    5.3625 H   0  0  0  0  0
    5.9789    0.7874    6.1043 H   0  0  0  0  0
    4.2220    3.0783    6.7118 H   0  0  0  0  0
    5.1538    4.5148    6.2914 H   0  0  0  0  0
    7.5762    5.3260    9.6496 H   0  0  0  0  0
    7.3716    3.5839    9.9296 H   0  0  0  0  0
    6.1400    4.7373   10.5104 H   0  0  0  0  0
    8.1230    3.6576    3.0635 H   0  0  0  0  0
    7.8444    0.7432    3.9756 H   0  0  0  0  0
    8.9771    1.8631    4.6827 H   0  0  0  0  0
   10.9140    2.7114    3.3805 H   0  0  0  0  0
   12.4691    2.2622    1.5175 H   0  0  0  0  0
   11.8465    0.6716   -0.2746 H   0  0  0  0  0
    9.6507   -0.4776   -0.2092 H   0  0  0  0  0
    8.0716   -0.0337    1.6341 H   0  0  0  0  0
    5.7447    1.9207    2.7009 H   0  0  0  0  0
    6.1909    4.8578   -0.0107 H   0  0  0  0  0
    7.5251    5.7257    2.5862 H   0  0  0  0  0
    5.8089    5.9518    2.2891 H   0  0  0  0  0
    6.3264    7.2523    0.2082 H   0  0  0  0  0
    8.0677    7.0084    0.4906 H   0  0  0  0  0
    6.6949    9.7139   -0.0159 H   0  0  0  0  0
    8.4488    9.4987    0.2743 H   0  0  0  0  0
    7.5396   10.7435    1.1692 H   0  0  0  0  0
    8.8402    4.1953    1.1743 H   0  0  0  0  0
    8.2977    3.3847   -2.8058 H   0  0  0  0  0
    5.7525    2.9927   -1.1748 H   0  0  0  0  0
    7.0146    1.7826   -1.1942 H   0  0  0  0  0
    7.4506    0.4612   -3.2441 H   0  0  0  0  0
    6.5148   -0.3710   -5.3764 H   0  0  0  0  0
    3.5720    2.7691   -5.3223 H   0  0  0  0  0
    4.5020    3.6109   -3.2065 H   0  0  0  0  0
    3.7541    1.1876   -6.9249 H   0  0  0  0  0
    9.6223    5.1208   -2.7947 H   0  0  0  0  0
    9.3716    6.3742   -3.8704 H   0  0  0  0  0
    6.2423    7.1504   -2.9061 H   0  0  0  0  0
    7.7478    7.9074   -2.9251 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
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  1 45  1  0  0  0
  2  8  1  0  0  0
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  3 46  1  0  0  0
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  4  6  1  0  0  0
  4  5  2  0  0  0
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  7 48  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 42 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2372395

>  <PubChem CID>
73345679

>  <Formula>
C28H38N6O7S

>  <Molecular Weight>
602.707000

>  <IUPAC Name>
methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]acetate

>  <XlogP>
0.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(CC(=O)OC)C(=O)C(CC1=CC=CC=C1)NC(=O)C(CCS(=O)C)NC(=O)C(CC2=CC=C(C=C2)O)N=C(N)N

>  <Isomeric SMILES>
CN(CC(=O)OC)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCS(=O)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N=C(N)N

>  <InChI Std. ID>
InChI=1S/C28H38N6O7S/c1-34(17-24(36)41-2)27(39)23(16-18-7-5-4-6-8-18)32-25(37)21(13-14-42(3)40)31-26(38)22(33-28(29)30)15-19-9-11-20(35)12-10-19/h4-12,21-23,35H,13-17H2,1-3H3,(H,31,38)(H,32,37)(H4,29,30,33)/t21-,22-,23-,42?/m0/s1

>  <InChI Key>
AVGMCYZFGPJTPW-VGORAETMSA-N

