
 CHEMBL24313

 86 92  0  0  0  0  0  0  0  0999 V2000
    1.6782    1.6134    3.0901 C   0  0  0  0  0
    1.7998    0.8750    1.7471 C   0  0  0  0  0
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    1.5461   -1.0868    2.6140 H   0  0  0  0  0
    1.1634   -1.0156    0.8970 H   0  0  0  0  0
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   -0.3030   -2.1077    4.0998 H   0  0  0  0  0
   -1.1305   -3.0764    5.7063 H   0  0  0  0  0
    0.7636   -7.7045    5.4788 H   0  0  0  0  0
    1.6969   -5.0508    2.5678 H   0  0  0  0  0
    1.3464   -6.8074    0.4350 H   0  0  0  0  0
    3.8858   -5.3015    1.3679 H   0  0  0  0  0
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    7.6851  -13.1636    2.5565 H   0  0  0  0  0
    4.2107  -12.3460   -4.3141 H   0  0  0  0  0
    0.0528   -5.5565    9.8975 H   0  0  0  0  0
   -0.7634   -3.5974    8.5053 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
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 49 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL24313

>  <PubChem CID>
10770670

>  <Formula>
C37H37N5O7

>  <Molecular Weight>
663.731000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=CC5=C(C=C4C(=O)NC(CC6=CC=CC=C6)C(=O)NC7=CC(=CC(=C7)C(=O)O)C(=O)O)N=CN5

>  <Isomeric SMILES>
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=CC5=C(C=C4C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)NC7=CC(=CC(=C7)C(=O)O)C(=O)O)N=CN5

>  <InChI Std. ID>
InChI=1S/C37H37N5O7/c43-32(38-18-37-15-21-6-22(16-37)8-23(7-21)17-37)27-13-29-30(40-19-39-29)14-28(27)33(44)42-31(9-20-4-2-1-3-5-20)34(45)41-26-11-24(35(46)47)10-25(12-26)36(48)49/h1-5,10-14,19,21-23,31H,6-9,15-18H2,(H,38,43)(H,39,40)(H,41,45)(H,42,44)(H,46,47)(H,48,49)/t21?,22?,23?,31-,37?/m0/s1

>  <InChI Key>
COFMXAMZFBQDCV-PEEQTCMYSA-N

