
 CHEMBL3343015

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.4170   -0.4994   -0.0129 C   0  0  0  0  0
   -2.2689    0.8868   -0.0968 C   0  0  0  0  0
   -0.9941    1.4551   -0.1437 C   0  0  0  0  0
    0.1337    0.6353   -0.1064 C   0  0  0  0  0
   -0.0174   -0.7455   -0.0216 C   0  0  0  0  0
   -1.2901   -1.3211    0.0251 C   0  0  0  0  0
    1.1885   -1.5792    0.0201 C   0  0  0  0  0
    1.1592   -2.8042    0.0910 O   0  0  0  0  0
    2.4930   -0.8760   -0.0252 C   0  0  0  0  0
    2.5017    0.4666   -0.1101 C   0  0  0  0  0
    1.3576    1.2516   -0.1568 O   0  0  0  0  0
    3.7480    1.2540   -0.1460 C   0  0  0  0  0
    3.9435    2.3135    0.7505 C   0  0  0  0  0
    5.1045    3.0847    0.7225 C   0  0  0  0  0
    6.0974    2.8076   -0.2153 C   0  0  0  0  0
    5.9160    1.7597   -1.1171 C   0  0  0  0  0
    4.7518    0.9876   -1.0902 C   0  0  0  0  0
    7.2596    1.3824   -2.3930 Br  0  0  0  0  0
    3.0122    2.6042    1.6719 F   0  0  0  0  0
    3.6325   -1.6575    0.0362 O   0  0  0  0  0
   -3.4115   -0.9391    0.0244 H   0  0  0  0  0
   -3.1487    1.5258   -0.1244 H   0  0  0  0  0
   -0.8817    2.5344   -0.2069 H   0  0  0  0  0
   -1.4045   -2.4009    0.0922 H   0  0  0  0  0
    5.2251    3.8952    1.4349 H   0  0  0  0  0
    7.0027    3.4086   -0.2351 H   0  0  0  0  0
    4.6265    0.1747   -1.8026 H   0  0  0  0  0
    3.3010   -2.5783    0.1152 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 11  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 24  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 27  1  0  0  0
 20 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3343015

>  <PubChem CID>
101879981

>  <Formula>
C15H8BrFO3

>  <Molecular Weight>
335.128000

>  <IUPAC Name>
2-(5-bromo-2-fluorophenyl)-3-hydroxychromen-4-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=C(C=CC(=C3)Br)F)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=C(C=CC(=C3)Br)F)O

>  <InChI Std. ID>
InChI=1S/C15H8BrFO3/c16-8-5-6-11(17)10(7-8)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,19H

>  <InChI Key>
OGIJEXWCHFAYRS-UHFFFAOYSA-N

