
 CHEMBL367943

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.5325   -0.5363    0.4078 C   0  0  0  0  0
    2.1190    0.8246    0.4786 O   0  0  0  0  0
    2.7973    1.7085   -0.3304 C   0  0  0  0  0
    2.1369    2.9304   -0.5882 C   0  0  0  0  0
    2.7404    3.8817   -1.4141 C   0  0  0  0  0
    3.9918    3.6204   -1.9869 C   0  0  0  0  0
    4.6559    2.4222   -1.7033 C   0  0  0  0  0
    4.0632    1.4703   -0.8711 C   0  0  0  0  0
    4.5748    4.6319   -2.9003 C   0  0  0  0  0
    4.1956    5.7760   -3.0459 O   0  0  0  0  0
    5.5855    4.1354   -3.6382 O   0  0  0  0  0
    0.8572    3.0926   -0.0096 N   0  0  0  0  0
    0.0214    4.1823   -0.0885 C   0  0  0  0  0
    0.2605    5.2604   -0.6146 O   0  0  0  0  0
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   -2.1724    4.9115    0.7379 C   0  0  0  0  0
   -3.5138    4.7256    1.3059 C   0  0  0  0  0
   -4.2899    3.5992    1.0202 C   0  0  0  0  0
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   -6.1601    4.4730    2.3396 C   0  0  0  0  0
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   -4.0717    5.7334    2.0963 C   0  0  0  0  0
   -7.5389    4.3374    2.8666 C   0  0  0  0  0
   -8.5541    3.7206    2.1105 C   0  0  0  0  0
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    3.5052   -0.6764    0.8892 H   0  0  0  0  0
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    2.2487    4.8224   -1.6462 H   0  0  0  0  0
    5.6372    2.2211   -2.1275 H   0  0  0  0  0
    4.6143    0.5589   -0.6642 H   0  0  0  0  0
    5.8266    4.8850   -4.2227 H   0  0  0  0  0
    0.5581    2.2863    0.5289 H   0  0  0  0  0
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   -6.1406    2.5667    1.3045 H   0  0  0  0  0
   -5.7707    6.4264    3.2006 H   0  0  0  0  0
   -3.5032    6.6327    2.3252 H   0  0  0  0  0
   -8.3476    3.3531    1.1075 H   0  0  0  0  0
  -10.6129    3.0863    2.0034 H   0  0  0  0  0
  -11.1801    3.9419    4.2623 H   0  0  0  0  0
   -9.4352    5.0556    5.6295 H   0  0  0  0  0
   -7.1457    5.2861    4.7791 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
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  8 34  1  0  0  0
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 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL367943

>  <PubChem CID>
10339300

>  <Formula>
C23H19NO4

>  <Molecular Weight>
373.408000

>  <IUPAC Name>
4-methoxy-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C(=O)O)NC(=O)C=CC2=CC=C(C=C2)C3=CC=CC=C3

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C(=O)O)NC(=O)/C=C/C2=CC=C(C=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H19NO4/c1-28-21-13-12-19(23(26)27)15-20(21)24-22(25)14-9-16-7-10-18(11-8-16)17-5-3-2-4-6-17/h2-15H,1H3,(H,24,25)(H,26,27)/b14-9+

>  <InChI Key>
DOBLJOQYRCFSEU-NTEUORMPSA-N

