
 daphnetin

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2131    1.3958   -0.0021 C   0  0  0  0  0
    2.4305    0.7038   -0.0184 C   0  0  0  0  0
    2.4247   -0.6877   -0.0516 C   0  0  0  0  0
    1.2230   -1.3925   -0.0678 C   0  0  0  0  0
    0.0176   -0.6996   -0.0529 C   0  0  0  0  0
    0.0002    0.6954   -0.0201 C   0  0  0  0  0
   -1.2805    1.3839   -0.0065 C   0  0  0  0  0
   -2.4101    0.6702   -0.0289 C   0  0  0  0  0
   -2.4170   -0.8034   -0.0659 C   0  0  0  0  0
   -3.4773   -1.4173   -0.0878 O   0  0  0  0  0
   -1.1842   -1.4354   -0.0734 O   0  0  0  0  0
    1.2470   -2.7585   -0.0990 O   0  0  0  0  0
    3.5854   -1.4114   -0.0707 O   0  0  0  0  0
    1.2223    2.4834    0.0238 H   0  0  0  0  0
    3.3603    1.2641   -0.0048 H   0  0  0  0  0
   -1.3024    2.4676    0.0206 H   0  0  0  0  0
   -3.3848    1.1428   -0.0210 H   0  0  0  0  0
    2.1951   -2.9952   -0.1022 H   0  0  0  0  0
    4.3354   -0.7918   -0.0676 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  3  4  2  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 11  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 17  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 12 18  1  0  0  0
 13 19  1  0  0  0
M  END

>  <Chemical Name>
daphnetin

>  <PubChem CID>
5280569

>  <Formula>
C9H6O4

>  <Molecular Weight>
178.143000

>  <IUPAC Name>
7,8-dihydroxychromen-2-one

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=C(C2=C1C=CC(=O)O2)O)O

>  <Isomeric SMILES>
C1=CC(=C(C2=C1C=CC(=O)O2)O)O

>  <InChI Std. ID>
InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H

>  <InChI Key>
ATEFPOUAMCWAQS-UHFFFAOYSA-N

