
 baicalein

 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.3707   -0.0762    0.1924 C   0  0  0  0  0
   -0.6063   -1.0269    0.8643 C   0  0  0  0  0
    0.7847   -1.0337    0.7255 C   0  0  0  0  0
    1.4288   -0.0928   -0.0933 C   0  0  0  0  0
    0.6441    0.8645   -0.7544 C   0  0  0  0  0
   -0.7463    0.8711   -0.6152 C   0  0  0  0  0
    2.8975   -0.0761   -0.2467 C   0  0  0  0  0
    3.6045   -1.2061   -0.3902 C   0  0  0  0  0
    5.0622   -1.1202   -0.5497 C   0  0  0  0  0
    5.7615   -2.1202   -0.6744 O   0  0  0  0  0
    5.6570    0.2190   -0.5547 C   0  0  0  0  0
    7.0330    0.4050   -0.7058 C   0  0  0  0  0
    7.5470    1.6965   -0.7076 C   0  0  0  0  0
    6.7028    2.7922   -0.5603 C   0  0  0  0  0
    5.3333    2.6162   -0.4084 C   0  0  0  0  0
    4.8107    1.3203   -0.4063 C   0  0  0  0  0
    3.4517    1.1963   -0.2552 O   0  0  0  0  0
    7.2183    4.0555   -0.5647 O   0  0  0  0  0
    8.8911    1.9095   -0.8548 O   0  0  0  0  0
    7.9288   -0.6227   -0.8566 O   0  0  0  0  0
   -2.4521   -0.0699    0.3022 H   0  0  0  0  0
   -1.0918   -1.7612    1.5024 H   0  0  0  0  0
    1.3564   -1.7760    1.2778 H   0  0  0  0  0
    1.1096    1.6141   -1.3913 H   0  0  0  0  0
   -1.3399    1.6177   -1.1367 H   0  0  0  0  0
    3.1687   -2.1970   -0.4083 H   0  0  0  0  0
    4.6827    3.4780   -0.2931 H   0  0  0  0  0
    8.1826    3.9330   -0.6819 H   0  0  0  0  0
    9.2725    1.0100   -0.9393 H   0  0  0  0  0
    7.4197   -1.4672   -0.8360 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  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 23  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 20  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 17  1  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>
baicalein

>  <PubChem CID>
5281605

>  <Formula>
C15H10O5

>  <Molecular Weight>
270.240000

>  <IUPAC Name>
5,6,7-trihydroxy-2-phenylchromen-4-one

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O

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

>  <InChI Key>
FXNFHKRTJBSTCS-UHFFFAOYSA-N

