
 CHEMBL2372387

 72 73  0  0  0  0  0  0  0  0999 V2000
    1.6122    2.1231    0.8900 C   0  0  0  0  0
    2.9063    2.2391    0.2919 O   0  0  0  0  0
    3.3870    1.1002   -0.2816 C   0  0  0  0  0
    2.7844    0.0345   -0.3324 O   0  0  0  0  0
    4.7917    1.3011   -0.8495 C   0  0  0  0  0
    5.2782    2.6762   -0.8143 N   0  0  0  0  0
    6.6040    2.9903   -0.6434 C   0  0  0  0  0
    7.4563    2.1181   -0.4498 O   0  0  0  0  0
    6.9866    4.4923   -0.7425 C   0  0  0  0  0
    6.2457    5.3754    0.2795 C   0  0  0  0  0
    4.7794    5.6702    0.0492 C   0  0  0  0  0
    3.9213    5.7480    1.1584 C   0  0  0  0  0
    2.5641    6.0288    0.9962 C   0  0  0  0  0
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    2.8876    6.1876   -1.3861 C   0  0  0  0  0
    4.2508    5.9258   -1.2238 C   0  0  0  0  0
    8.4326    4.5937   -0.4628 N   0  0  0  0  0
    9.3691    4.9919   -1.4013 C   0  0  0  0  0
    9.0572    5.3843   -2.5214 O   0  0  0  0  0
   10.8064    5.0873   -0.8186 C   0  0  0  0  0
   11.8394    4.3065   -1.6430 C   0  0  0  0  0
   13.2896    4.4711   -1.1769 C   0  0  0  0  0
   13.5068    4.0312    0.5783 S   0  0  0  0  0
   13.3289    2.5479    0.7023 O   0  0  0  0  0
   15.2752    4.3953    0.6560 C   0  0  0  0  0
   11.1121    6.4972   -0.5774 N   0  0  0  0  0
   11.6079    7.3854   -1.5092 C   0  0  0  0  0
   12.0836    7.0570   -2.5900 O   0  0  0  0  0
   11.6498    8.8365   -0.9780 C   0  0  0  0  0
   11.5868    9.8908   -2.1027 C   0  0  0  0  0
   10.2343   10.1134   -2.7498 C   0  0  0  0  0
    9.6247   11.3766   -2.6899 C   0  0  0  0  0
    8.3937   11.6032   -3.3107 C   0  0  0  0  0
    7.7655   10.5706   -3.9940 C   0  0  0  0  0
    8.3524    9.3148   -4.0745 C   0  0  0  0  0
    9.5872    9.0916   -3.4610 C   0  0  0  0  0
    6.5659   10.8316   -4.5866 O   0  0  0  0  0
   10.6407    9.0283    0.1021 N   0  0  0  0  0
    1.5430    2.8626    1.6929 H   0  0  0  0  0
    1.4385    1.1352    1.3291 H   0  0  0  0  0
    0.8470    2.3465    0.1415 H   0  0  0  0  0
    4.7726    1.0079   -1.9035 H   0  0  0  0  0
    5.4769    0.6520   -0.2970 H   0  0  0  0  0
    4.5782    3.4030   -0.9069 H   0  0  0  0  0
    6.8040    4.8157   -1.7715 H   0  0  0  0  0
    6.7499    6.3496    0.3436 H   0  0  0  0  0
    6.3599    4.9101    1.2688 H   0  0  0  0  0
    4.3062    5.5946    2.1651 H   0  0  0  0  0
    1.9148    6.0905    1.8659 H   0  0  0  0  0
    0.9874    6.4538   -0.4057 H   0  0  0  0  0
    2.4834    6.3673   -2.3795 H   0  0  0  0  0
    4.8841    5.9258   -2.1080 H   0  0  0  0  0
    8.7629    4.0016    0.2929 H   0  0  0  0  0
   10.7736    4.6453    0.1841 H   0  0  0  0  0
   11.7781    4.5899   -2.7008 H   0  0  0  0  0
   11.5705    3.2422   -1.6156 H   0  0  0  0  0
   13.6387    5.4990   -1.3029 H   0  0  0  0  0
   13.9438    3.8243   -1.7711 H   0  0  0  0  0
   15.4424    5.4489    0.4189 H   0  0  0  0  0
   15.8212    3.7605   -0.0449 H   0  0  0  0  0
   15.6243    4.1994    1.6729 H   0  0  0  0  0
   10.6126    6.9708    0.1758 H   0  0  0  0  0
   12.6371    8.9195   -0.5029 H   0  0  0  0  0
   12.3041    9.6458   -2.8963 H   0  0  0  0  0
   11.9317   10.8441   -1.6791 H   0  0  0  0  0
   10.1076   12.2024   -2.1725 H   0  0  0  0  0
    7.9316   12.5854   -3.2701 H   0  0  0  0  0
    7.8807    8.4989   -4.6135 H   0  0  0  0  0
   10.0363    8.1062   -3.5687 H   0  0  0  0  0
    6.2716   10.0258   -5.0425 H   0  0  0  0  0
   10.8603    9.9016    0.5840 H   0  0  0  0  0
    9.7369    9.2065   -0.3477 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  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
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  7  9  1  0  0  0
  7  8  2  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
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 11 16  1  0  0  0
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 20 26  1  0  0  0
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 21 22  1  0  0  0
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 27 29  1  0  0  0
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 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 33 34  2  0  0  0
 33 67  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
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 37 70  1  0  0  0
 38 71  1  0  0  0
 38 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2372387

>  <PubChem CID>
73345675

>  <Formula>
C26H34N4O7S

>  <Molecular Weight>
546.639000

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

>  <XlogP>
-0.400

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

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

>  <Isomeric SMILES>
COC(=O)CNC(=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

>  <InChI Std. ID>
InChI=1S/C26H34N4O7S/c1-37-23(32)16-28-25(34)22(15-17-6-4-3-5-7-17)30-26(35)21(12-13-38(2)36)29-24(33)20(27)14-18-8-10-19(31)11-9-18/h3-11,20-22,31H,12-16,27H2,1-2H3,(H,28,34)(H,29,33)(H,30,35)/t20-,21-,22-,38?/m0/s1

>  <InChI Key>
ALBLNOUHKYJANB-QJIWBYFKSA-N

