
 CHEMBL42359

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.7020    2.2178    1.9740 C   0  0  0  0  0
    3.0479    1.9539    1.4758 N   0  0  0  0  0
    2.9966    1.3576    0.1232 C   0  0  0  0  0
    4.4353    1.1501   -0.4049 C   0  0  0  0  0
    4.4581    0.5719   -1.7961 C   0  0  0  0  0
    4.4817    1.3829   -2.9415 C   0  0  0  0  0
    4.4937    0.8033   -4.2111 C   0  0  0  0  0
    4.4775   -0.5855   -4.3548 C   0  0  0  0  0
    4.4471   -1.4036   -3.2322 C   0  0  0  0  0
    4.4323   -0.8184   -1.9676 C   0  0  0  0  0
    4.3857   -1.6167   -0.8919 F   0  0  0  0  0
    4.4908   -1.1291   -5.6091 O   0  0  0  0  0
    4.5210    1.5929   -5.3258 O   0  0  0  0  0
    5.1153    2.4120   -0.3807 O   0  0  0  0  0
    1.7639    2.6103    2.9937 H   0  0  0  0  0
    1.0968    1.3061    2.0011 H   0  0  0  0  0
    1.1952    2.9693    1.3613 H   0  0  0  0  0
    3.5029    1.2924    2.1087 H   0  0  0  0  0
    2.4631    2.0471   -0.5445 H   0  0  0  0  0
    2.4523    0.4050    0.1408 H   0  0  0  0  0
    4.9915    0.4901    0.2727 H   0  0  0  0  0
    4.4972    2.4638   -2.8274 H   0  0  0  0  0
    4.4345   -2.4844   -3.3110 H   0  0  0  0  0
    4.4858   -2.0957   -5.5419 H   0  0  0  0  0
    4.6083    2.5195   -5.0531 H   0  0  0  0  0
    4.7789    2.8489    0.4287 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 22  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 12 24  1  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL42359

>  <PubChem CID>
541604

>  <Formula>
C9H12FNO3

>  <Molecular Weight>
201.197000

>  <IUPAC Name>
4-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNCC(C1=CC(=C(C=C1F)O)O)O

>  <Isomeric SMILES>
CNCC(C1=CC(=C(C=C1F)O)O)O

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

>  <InChI Key>
DKBXREAGJFVVAP-UHFFFAOYSA-N

