
 CHEMBL520102

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.2881   -1.2589    2.9538 C   0  0  0  0  0
    1.1157   -1.8638    4.1956 C   0  0  0  0  0
   -0.1022   -2.4314    4.5590 C   0  0  0  0  0
   -1.1727   -2.3897    3.6657 C   0  0  0  0  0
   -1.0220   -1.7890    2.4087 C   0  0  0  0  0
    0.2138   -1.2247    2.0620 C   0  0  0  0  0
    0.3927   -0.6718    0.8240 O   0  0  0  0  0
   -2.1639   -1.6839    1.4741 C   0  0  0  0  0
   -2.5540   -0.5913    1.0755 O   0  0  0  0  0
   -2.8060   -2.9553    1.0507 C   0  0  0  0  0
   -3.8022   -2.9102    0.1557 C   0  0  0  0  0
   -4.4533   -4.1700   -0.2750 C   0  0  0  0  0
   -4.0309   -5.2754    0.0572 O   0  0  0  0  0
   -5.5840   -4.0889   -1.2276 C   0  0  0  0  0
   -6.5843   -3.1097   -1.1648 C   0  0  0  0  0
   -7.5486   -3.0232   -2.1706 C   0  0  0  0  0
   -7.5407   -3.9368   -3.2195 C   0  0  0  0  0
   -6.5950   -4.9534   -3.2714 C   0  0  0  0  0
   -5.6297   -5.0333   -2.2689 C   0  0  0  0  0
   -4.7408   -6.0737   -2.3715 O   0  0  0  0  0
   -8.4984   -3.8097   -4.1816 O   0  0  0  0  0
   -6.7214   -2.2091   -0.1445 O   0  0  0  0  0
   -2.3761   -2.9267    4.0340 O   0  0  0  0  0
    2.1323   -1.9277    5.1029 O   0  0  0  0  0
    2.2460   -0.8330    2.6757 H   0  0  0  0  0
   -0.1968   -2.8934    5.5371 H   0  0  0  0  0
    1.1488   -0.0627    0.8420 H   0  0  0  0  0
   -2.4493   -3.8841    1.4808 H   0  0  0  0  0
   -4.1279   -1.9724   -0.2835 H   0  0  0  0  0
   -8.3122   -2.2508   -2.1308 H   0  0  0  0  0
   -6.5914   -5.6856   -4.0725 H   0  0  0  0  0
   -4.2632   -6.1534   -1.5154 H   0  0  0  0  0
   -8.3528   -4.4902   -4.8602 H   0  0  0  0  0
   -6.3422   -2.5674    0.6766 H   0  0  0  0  0
   -2.3211   -3.2359    4.9549 H   0  0  0  0  0
    2.9214   -1.4965    4.7344 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  7 27  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 18 31  1  0  0  0
 19 20  1  0  0  0
 20 32  1  0  0  0
 21 33  1  0  0  0
 22 34  1  0  0  0
 23 35  1  0  0  0
 24 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL520102

>  <PubChem CID>
44571479

>  <Formula>
C16H12O8

>  <Molecular Weight>
332.264000

>  <IUPAC Name>
(E)-1,4-bis(2,4,6-trihydroxyphenyl)but-2-ene-1,4-dione

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=C(C=C(C(=C1O)C(=O)C=CC(=O)C2=C(C=C(C=C2O)O)O)O)O

>  <Isomeric SMILES>
C1=C(C=C(C(=C1O)C(=O)/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C16H12O8/c17-7-3-11(21)15(12(22)4-7)9(19)1-2-10(20)16-13(23)5-8(18)6-14(16)24/h1-6,17-18,21-24H/b2-1+

>  <InChI Key>
ATHSSNROUSMSLN-OWOJBTEDSA-N

