
 CHEMBL3099780

 58 60  0  0  0  0  0  0  0  0999 V2000
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    6.7331    7.2081    0.6460 N   0  0  0  0  0
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    7.9319    5.3901    0.2097 N   0  0  0  0  0
    9.2507    7.4935   -0.0778 C   0  0  0  0  0
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    9.5074    8.8291    0.3261 C   0  0  0  0  0
    8.7174    9.3763    1.3039 O   0  0  0  0  0
    9.2201   10.5145    1.9987 C   0  0  0  0  0
   10.1388    5.5416   -1.2165 O   0  0  0  0  0
   11.3657    4.8119   -1.2875 C   0  0  0  0  0
    6.2046    8.4874    0.9010 C   0  0  0  0  0
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    5.3019   10.5561    0.1873 C   0  0  0  0  0
    4.7809   10.8253    1.4070 N   0  0  0  0  0
    4.9700    9.9019    2.3742 C   0  0  0  0  0
    5.6559    8.7198    2.1708 C   0  0  0  0  0
    3.6999    1.4244   -3.7407 H   0  0  0  0  0
    3.6558   -0.3038   -4.1031 H   0  0  0  0  0
    5.0301    0.6755   -4.6418 H   0  0  0  0  0
    4.2769    0.1159   -1.7235 H   0  0  0  0  0
    6.7219   -0.9699   -3.2064 H   0  0  0  0  0
    5.1859   -1.8453   -3.1482 H   0  0  0  0  0
    6.0339   -1.5028   -1.6532 H   0  0  0  0  0
    5.3201    2.3347   -2.2278 H   0  0  0  0  0
    6.7209    1.5444   -2.9196 H   0  0  0  0  0
    5.9300    1.0352    0.0085 H   0  0  0  0  0
    9.7370    0.7183   -0.9717 H   0  0  0  0  0
    7.8550    3.1877   -0.6701 H   0  0  0  0  0
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   12.2760    9.5406   -1.5485 H   0  0  0  0  0
   10.7095   10.6151   -0.0292 H   0  0  0  0  0
    9.2072   11.4042    1.3640 H   0  0  0  0  0
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    8.5554   10.7074    2.8475 H   0  0  0  0  0
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   11.9990    4.9863   -0.4148 H   0  0  0  0  0
   11.9027    5.0409   -2.2119 H   0  0  0  0  0
    6.3863    9.2436   -1.1300 H   0  0  0  0  0
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    4.5310   10.1341    3.3385 H   0  0  0  0  0
    5.7664    8.0053    2.9792 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3099780

>  <PubChem CID>
49837921

>  <Formula>
C23H26N4O5

>  <Molecular Weight>
438.484000

>  <IUPAC Name>
(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-pyridin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=CC=NC=C3

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=CC=NC=C3

>  <InChI Std. ID>
InChI=1S/C23H26N4O5/c1-14(2)12-16(23(29)30)26-22(28)17-13-27(15-8-10-24-11-9-15)21(25-17)20-18(31-3)6-5-7-19(20)32-4/h5-11,13-14,16H,12H2,1-4H3,(H,26,28)(H,29,30)/t16-/m0/s1

>  <InChI Key>
DGSICICPWTYPLC-INIZCTEOSA-N

