
 genistein

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.4242   -0.8431   -0.8007 C   0  0  0  0  0
    0.9577   -0.6765   -0.6816 C   0  0  0  0  0
    1.4644    0.2696    0.1993 C   0  0  0  0  0
    0.6112    1.0521    0.9692 C   0  0  0  0  0
   -0.7719    0.8849    0.8483 C   0  0  0  0  0
   -1.3074   -0.0605   -0.0426 C   0  0  0  0  0
   -2.7678   -0.2296   -0.1870 C   0  0  0  0  0
   -3.5478    0.8356   -0.4206 C   0  0  0  0  0
   -4.9067    0.8336   -0.5912 O   0  0  0  0  0
   -5.5536   -0.3770   -0.5663 C   0  0  0  0  0
   -6.9348   -0.3289   -0.7796 C   0  0  0  0  0
   -7.6630   -1.5107   -0.7767 C   0  0  0  0  0
   -7.0357   -2.7329   -0.5664 C   0  0  0  0  0
   -5.6551   -2.7754   -0.3523 C   0  0  0  0  0
   -4.8988   -1.5936   -0.3479 C   0  0  0  0  0
   -3.4297   -1.5672   -0.1193 C   0  0  0  0  0
   -2.7781   -2.5759    0.1206 O   0  0  0  0  0
   -5.0649   -3.9908   -0.1553 O   0  0  0  0  0
   -9.0106   -1.5175   -0.9812 O   0  0  0  0  0
    2.8185    0.3991    0.2843 O   0  0  0  0  0
   -0.8044   -1.5988   -1.4858 H   0  0  0  0  0
    1.6331   -1.2911   -1.2699 H   0  0  0  0  0
    0.9984    1.7884    1.6663 H   0  0  0  0  0
   -1.4277    1.4930    1.4674 H   0  0  0  0  0
   -3.1759    1.8479   -0.5120 H   0  0  0  0  0
   -7.4167    0.6295   -0.9457 H   0  0  0  0  0
   -7.6336   -3.6396   -0.5736 H   0  0  0  0  0
   -5.7295   -4.6973   -0.1723 H   0  0  0  0  0
   -9.3187   -0.6059   -1.1165 H   0  0  0  0  0
    3.0255    1.0565    0.9681 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 19  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 18 28  1  0  0  0
 19 29  1  0  0  0
 20 30  1  0  0  0
M  END

>  <Chemical Name>
genistein

>  <PubChem CID>
5280961

>  <Formula>
C15H10O5

>  <Molecular Weight>
270.240000

>  <IUPAC Name>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

>  <Isomeric SMILES>
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H

>  <InChI Key>
TZBJGXHYKVUXJN-UHFFFAOYSA-N

