
 CHEMBL3343014

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.4085   -0.4840    0.0351 C   0  0  0  0  0
   -2.2506    0.9032    0.0047 C   0  0  0  0  0
   -0.9724    1.4631   -0.0543 C   0  0  0  0  0
    0.1484    0.6342   -0.0823 C   0  0  0  0  0
   -0.0120   -0.7472   -0.0506 C   0  0  0  0  0
   -1.2882   -1.3156    0.0077 C   0  0  0  0  0
    1.1867   -1.5921   -0.0772 C   0  0  0  0  0
    1.1492   -2.8182   -0.0568 O   0  0  0  0  0
    2.4962   -0.8971   -0.1298 C   0  0  0  0  0
    2.5142    0.4477   -0.1590 C   0  0  0  0  0
    1.3762    1.2426   -0.1411 O   0  0  0  0  0
    3.7656    1.2273   -0.1972 C   0  0  0  0  0
    3.9930    2.2510    0.7333 C   0  0  0  0  0
    5.1565    3.0171    0.7064 C   0  0  0  0  0
    6.1148    2.7634   -0.2689 C   0  0  0  0  0
    5.9153    1.7551   -1.2110 C   0  0  0  0  0
    4.7432    0.9922   -1.1762 C   0  0  0  0  0
    7.6986    3.7932   -0.3188 Br  0  0  0  0  0
    3.0877    2.5111    1.6893 F   0  0  0  0  0
    3.6294   -1.6902   -0.1328 O   0  0  0  0  0
   -3.4051   -0.9172    0.0817 H   0  0  0  0  0
   -3.1250    1.5497    0.0283 H   0  0  0  0  0
   -0.8524    2.5440   -0.0755 H   0  0  0  0  0
   -1.4100   -2.3957    0.0330 H   0  0  0  0  0
    5.2946    3.7966    1.4477 H   0  0  0  0  0
    6.6623    1.5522   -1.9746 H   0  0  0  0  0
    4.6013    0.2092   -1.9184 H   0  0  0  0  0
    3.2910   -2.6101   -0.0782 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 18  1  0  0  0
 16 17  2  0  0  0
 16 26  1  0  0  0
 17 27  1  0  0  0
 20 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3343014

>  <PubChem CID>
118716779

>  <Formula>
C15H8BrFO3

>  <Molecular Weight>
335.128000

>  <IUPAC Name>
2-(4-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=C(C=C3)Br)F)O

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

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

>  <InChI Key>
NZSBISUOYULDTB-UHFFFAOYSA-N

