
 CHEMBL298521

 86 92  0  0  0  0  0  0  0  0999 V2000
    5.4012   -7.4572    8.5019 C   0  0  0  0  0
    5.0170   -6.3615    7.4947 C   0  0  0  0  0
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    2.7714   -6.9289   10.6996 H   0  0  0  0  0
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    3.1489   -7.2908    6.9611 H   0  0  0  0  0
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    3.0717   -3.8529    8.5406 H   0  0  0  0  0
    2.9012   -4.4162   10.1997 H   0  0  0  0  0
    1.0037   -5.0492    7.9562 H   0  0  0  0  0
    0.8329   -5.7098    9.5829 H   0  0  0  0  0
    0.1441   -7.6949    8.7535 H   0  0  0  0  0
   -2.5820   -9.7571    4.0249 H   0  0  0  0  0
   -2.7394  -12.5578    4.5307 H   0  0  0  0  0
   -1.7764  -14.2282    6.3158 H   0  0  0  0  0
    0.5880   -9.6745    7.8516 H   0  0  0  0  0
    0.0654   -6.4796    4.3426 H   0  0  0  0  0
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    0.4396   -2.1158    2.6947 H   0  0  0  0  0
    1.1360   -4.4706    2.9400 H   0  0  0  0  0
    3.2937   -3.9390    2.5079 H   0  0  0  0  0
    5.1045   -5.1178   -1.2075 H   0  0  0  0  0
    0.9291   -5.8766   -0.5447 H   0  0  0  0  0
    3.6405   -6.3525   -3.9935 H   0  0  0  0  0
    7.4420   -4.1644    1.0973 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2  3  1  0  0  0
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 47 49  1  0  0  0
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 49 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL298521

>  <PubChem CID>
10652142

>  <Formula>
C38H37N3O7S

>  <Molecular Weight>
679.788000

>  <IUPAC Name>
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1-benzothiophene-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=C5C=CSC5=C4)C(=O)NC(CC6=CC=CC=C6)C(=O)NC7=CC(=CC(=C7)C(=O)O)C(=O)O

>  <Isomeric SMILES>
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=C5C=CSC5=C4)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)NC7=CC(=CC(=C7)C(=O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C38H37N3O7S/c42-33(39-20-38-17-22-8-23(18-38)10-24(9-22)19-38)30-16-32-25(6-7-49-32)15-29(30)34(43)41-31(11-21-4-2-1-3-5-21)35(44)40-28-13-26(36(45)46)12-27(14-28)37(47)48/h1-7,12-16,22-24,31H,8-11,17-20H2,(H,39,42)(H,40,44)(H,41,43)(H,45,46)(H,47,48)/t22?,23?,24?,31-,38?/m0/s1

>  <InChI Key>
CYGJFXUMPQHGIU-PGPOWNPESA-N

