
 CHEMBL181035

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.2151    2.2656    2.9279 C   0  0  0  0  0
    3.5746    1.9604    2.9422 C   0  0  0  0  0
    4.0243    0.7484    2.4157 C   0  0  0  0  0
    3.1174   -0.1701    1.8675 C   0  0  0  0  0
    1.7533    0.1525    1.8494 C   0  0  0  0  0
    1.3046    1.3623    2.3824 C   0  0  0  0  0
    3.6054   -1.4675    1.2696 C   0  0  0  0  0
    3.6779   -1.3404   -0.1573 O   0  0  0  0  0
    4.9726   -1.4775   -0.5969 C   0  0  0  0  0
    5.7539   -0.3183   -0.6626 C   0  0  0  0  0
    7.0723   -0.3920   -1.1002 C   0  0  0  0  0
    7.5974   -1.6181   -1.4969 C   0  0  0  0  0
    6.8017   -2.7699   -1.4663 C   0  0  0  0  0
    5.4723   -2.7257   -1.0144 C   0  0  0  0  0
    4.6039   -3.9233   -1.0037 C   0  0  0  0  0
    5.0149   -5.1964   -1.1264 C   0  0  0  0  0
    4.0955   -6.3455   -1.0519 C   0  0  0  0  0
    4.3410   -7.2637   -0.0151 C   0  0  0  0  0
    3.5445   -8.3968    0.1448 C   0  0  0  0  0
    2.4957   -8.6319   -0.7355 C   0  0  0  0  0
    2.2456   -7.7358   -1.7770 C   0  0  0  0  0
    3.0299   -6.5794   -1.9495 C   0  0  0  0  0
    2.7786   -5.7044   -3.1127 C   0  0  0  0  0
    1.5532   -5.3602   -3.5367 C   0  0  0  0  0
    1.3018   -4.5092   -4.7083 C   0  0  0  0  0
    0.1939   -4.1581   -5.0752 O   0  0  0  0  0
    2.4090   -4.1617   -5.3786 O   0  0  0  0  0
    1.8653    3.2100    3.3364 H   0  0  0  0  0
    4.2858    2.6685    3.3595 H   0  0  0  0  0
    5.0893    0.5273    2.4276 H   0  0  0  0  0
    1.0341   -0.5370    1.4124 H   0  0  0  0  0
    0.2448    1.6026    2.3654 H   0  0  0  0  0
    2.8862   -2.2643    1.4955 H   0  0  0  0  0
    4.5557   -1.7723    1.7309 H   0  0  0  0  0
    5.3296    0.6398   -0.3746 H   0  0  0  0  0
    7.6840    0.5051   -1.1424 H   0  0  0  0  0
    8.6245   -1.6802   -1.8485 H   0  0  0  0  0
    7.2446   -3.6975   -1.8175 H   0  0  0  0  0
    3.5418   -3.7232   -0.8708 H   0  0  0  0  0
    6.0621   -5.4618   -1.2292 H   0  0  0  0  0
    5.1607   -7.0967    0.6814 H   0  0  0  0  0
    3.7485   -9.0961    0.9513 H   0  0  0  0  0
    1.8781   -9.5193   -0.6226 H   0  0  0  0  0
    1.4385   -7.9662   -2.4692 H   0  0  0  0  0
    3.6662   -5.3336   -3.6217 H   0  0  0  0  0
    0.6531   -5.6899   -3.0308 H   0  0  0  0  0
    2.0749   -3.6121   -6.1172 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL181035

>  <PubChem CID>
11210487

>  <Formula>
C24H20O3

>  <Molecular Weight>
356.421000

>  <IUPAC Name>
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)COC2=CC=CC=C2C=CC3=CC=CC=C3C=CC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC2=CC=CC=C2/C=C/C3=CC=CC=C3/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H20O3/c25-24(26)17-16-21-11-5-4-10-20(21)14-15-22-12-6-7-13-23(22)27-18-19-8-2-1-3-9-19/h1-17H,18H2,(H,25,26)/b15-14+,17-16+

>  <InChI Key>
ATFDWTPLOUXYOC-JLXBFWJWSA-N

