
 CHEMBL455557

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.8972   -0.0111    0.0914 C   0  0  0  0  0
    2.3943    0.0113    0.0308 C   0  0  0  0  0
    3.0719    1.1689    0.0028 C   0  0  0  0  0
    4.5234    1.1765   -0.0674 C   0  0  0  0  0
    5.1983   -0.0389   -0.1116 C   0  0  0  0  0
    6.5875   -0.1042   -0.1889 C   0  0  0  0  0
    7.3221    1.0807   -0.2220 C   0  0  0  0  0
    6.6562    2.3084   -0.1755 C   0  0  0  0  0
    5.2606    2.3628   -0.0980 C   0  0  0  0  0
    7.7530    4.0751   -0.2249 I   0  0  0  0  0
    4.4933   -1.2548   -0.0799 O   0  0  0  0  0
    3.1049   -1.2944   -0.0049 C   0  0  0  0  0
    2.5033   -2.3631    0.0283 O   0  0  0  0  0
    0.4827   -1.0215    0.0287 H   0  0  0  0  0
    0.4729    0.5620   -0.7402 H   0  0  0  0  0
    0.5480    0.4293    1.0315 H   0  0  0  0  0
    2.5536    2.1226    0.0287 H   0  0  0  0  0
    7.0914   -1.0659   -0.2240 H   0  0  0  0  0
    8.4065    1.0328   -0.2840 H   0  0  0  0  0
    4.7511    3.3225   -0.0632 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2 12  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 20  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL455557

>  <PubChem CID>
16067272

>  <Formula>
C10H7IO2

>  <Molecular Weight>
286.068000

>  <IUPAC Name>
6-iodo-3-methylchromen-2-one

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC2=C(C=CC(=C2)I)OC1=O

>  <Isomeric SMILES>
CC1=CC2=C(C=CC(=C2)I)OC1=O

>  <InChI Std. ID>
InChI=1S/C10H7IO2/c1-6-4-7-5-8(11)2-3-9(7)13-10(6)12/h2-5H,1H3

>  <InChI Key>
BFLNDZDGFIJKQP-UHFFFAOYSA-N

