
 CHEMBL175545

 56 58  0  0  0  0  0  0  0  0999 V2000
    1.8010    0.0400    2.7819 C   0  0  0  0  0
    2.9178    0.8386    3.1558 O   0  0  0  0  0
    3.4177    1.6702    2.1925 C   0  0  0  0  0
    4.6973    2.1707    2.4487 C   0  0  0  0  0
    5.3328    3.0187    1.5355 C   0  0  0  0  0
    4.6843    3.3703    0.3484 C   0  0  0  0  0
    3.3853    2.9007    0.1112 C   0  0  0  0  0
    2.7544    2.0540    1.0281 C   0  0  0  0  0
    5.3072    4.2410   -0.6891 C   0  0  0  0  0
    4.6002    4.8227   -1.5090 O   0  0  0  0  0
    6.7945    4.4537   -0.7090 C   0  0  0  0  0
    7.6234    3.4052   -0.9566 C   0  0  0  0  0
    9.1033    3.4969   -1.0788 C   0  0  0  0  0
    9.8969    4.1323   -0.1182 C   0  0  0  0  0
   11.2817    4.2267   -0.2779 C   0  0  0  0  0
   11.8991    3.5754   -1.3434 C   0  0  0  0  0
   11.1358    2.8904   -2.2890 C   0  0  0  0  0
    9.7443    2.8731   -2.1671 C   0  0  0  0  0
   11.8662    2.2719   -3.2663 O   0  0  0  0  0
   11.1476    1.7281   -4.3668 C   0  0  0  0  0
   11.9371    4.9613    0.6739 O   0  0  0  0  0
   13.1544    5.5619    0.2367 C   0  0  0  0  0
    7.0451    2.0484   -1.1683 C   0  0  0  0  0
    7.3586    1.0369   -0.5680 O   0  0  0  0  0
    6.1809    2.0196   -2.1971 O   0  0  0  0  0
    7.1521    5.9272   -0.6018 C   0  0  0  0  0
    6.8829    6.5307    0.7676 C   0  0  0  0  0
    7.9325    6.8146    1.6526 C   0  0  0  0  0
    7.6746    7.3191    2.9299 C   0  0  0  0  0
    6.3649    7.5595    3.3366 C   0  0  0  0  0
    5.3134    7.3169    2.4585 C   0  0  0  0  0
    5.5712    6.8182    1.1801 C   0  0  0  0  0
    1.6129   -0.6722    3.5912 H   0  0  0  0  0
    2.0092   -0.5361    1.8734 H   0  0  0  0  0
    0.9022    0.6534    2.6626 H   0  0  0  0  0
    5.2099    1.8884    3.3658 H   0  0  0  0  0
    6.3253    3.3891    1.7763 H   0  0  0  0  0
    2.8576    3.1900   -0.7965 H   0  0  0  0  0
    1.7461    1.7200    0.8065 H   0  0  0  0  0
    9.4473    4.5647    0.7685 H   0  0  0  0  0
   12.9789    3.5727   -1.4545 H   0  0  0  0  0
    9.1384    2.3533   -2.9036 H   0  0  0  0  0
   11.8742    1.2749   -5.0477 H   0  0  0  0  0
   10.6211    2.5179   -4.9122 H   0  0  0  0  0
   10.4586    0.9387   -4.0491 H   0  0  0  0  0
   13.4361    6.3232    0.9708 H   0  0  0  0  0
   13.0338    6.0648   -0.7303 H   0  0  0  0  0
   13.9594    4.8222    0.1956 H   0  0  0  0  0
    5.8892    1.0853   -2.2429 H   0  0  0  0  0
    6.5808    6.5003   -1.3450 H   0  0  0  0  0
    8.1962    6.1090   -0.8782 H   0  0  0  0  0
    8.9671    6.6593    1.3582 H   0  0  0  0  0
    8.4990    7.5268    3.6075 H   0  0  0  0  0
    6.1649    7.9464    4.3321 H   0  0  0  0  0
    4.2897    7.5168    2.7656 H   0  0  0  0  0
    4.7302    6.6565    0.5074 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 26  1  0  0  0
 11 12  2  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL175545

>  <PubChem CID>
10598840

>  <Formula>
C26H24O6

>  <Molecular Weight>
432.472000

>  <IUPAC Name>
(Z)-3-benzyl-2-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)C(=O)C(=C(C2=CC(=CC(=C2)OC)OC)C(=O)O)CC3=CC=CC=C3

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C(=O)/C(=C(/C2=CC(=CC(=C2)OC)OC)\C(=O)O)/CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C26H24O6/c1-30-20-11-9-18(10-12-20)25(27)23(13-17-7-5-4-6-8-17)24(26(28)29)19-14-21(31-2)16-22(15-19)32-3/h4-12,14-16H,13H2,1-3H3,(H,28,29)/b24-23-

>  <InChI Key>
BKOOULKRMYPLAF-VHXPQNKSSA-N

