
 CHEMBL43711

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.8504    0.3757    1.6639 C   0  0  0  0  0
    3.1079    0.6605    0.9795 N   0  0  0  0  0
    2.9500    0.4948   -0.4816 C   0  0  0  0  0
    4.2727    0.8558   -1.1979 C   0  0  0  0  0
    4.1439    0.7543   -2.6972 C   0  0  0  0  0
    4.3211   -0.4861   -3.3198 C   0  0  0  0  0
    4.1890   -0.6228   -4.6984 C   0  0  0  0  0
    3.8675    0.4818   -5.4741 C   0  0  0  0  0
    3.6777    1.7252   -4.8862 C   0  0  0  0  0
    3.8144    1.8607   -3.4996 C   0  0  0  0  0
    3.7325    0.3552   -6.8265 O   0  0  0  0  0
    4.3650   -1.8311   -5.3187 O   0  0  0  0  0
    4.6125   -1.5723   -2.5879 F   0  0  0  0  0
    4.6578    2.1805   -0.8131 O   0  0  0  0  0
    1.9905    0.4907    2.7427 H   0  0  0  0  0
    1.5150   -0.6491    1.4748 H   0  0  0  0  0
    1.0660    1.0736    1.3560 H   0  0  0  0  0
    3.8150    0.0021    1.3129 H   0  0  0  0  0
    2.1584    1.1726   -0.8267 H   0  0  0  0  0
    2.6524   -0.5326   -0.7229 H   0  0  0  0  0
    5.0768    0.1925   -0.8571 H   0  0  0  0  0
    3.4273    2.5859   -5.5000 H   0  0  0  0  0
    3.6686    2.8398   -3.0458 H   0  0  0  0  0
    3.9165   -0.5874   -7.0111 H   0  0  0  0  0
    4.6052   -2.4689   -4.6192 H   0  0  0  0  0
    4.3734    2.2533    0.1211 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 11 24  1  0  0  0
 12 25  1  0  0  0
 14 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL43711

>  <PubChem CID>
10420352

>  <Formula>
C9H12FNO3

>  <Molecular Weight>
201.197000

>  <IUPAC Name>
3-fluoro-4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNCC(C1=C(C(=C(C=C1)O)O)F)O

>  <Isomeric SMILES>
CNCC(C1=C(C(=C(C=C1)O)O)F)O

>  <InChI Std. ID>
InChI=1S/C9H12FNO3/c1-11-4-7(13)5-2-3-6(12)9(14)8(5)10/h2-3,7,11-14H,4H2,1H3

>  <InChI Key>
HGZKLMFEVVYGMO-UHFFFAOYSA-N

