
 CHEMBL129190

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.8673    0.7267    0.0725 C   0  0  0  0  0
    0.5414    0.6501    0.0613 C   0  0  0  0  0
    1.1329   -0.6241    0.1215 C   0  0  0  0  0
    0.3456   -1.7764    0.1434 C   0  0  0  0  0
   -1.0373   -1.6841    0.1254 C   0  0  0  0  0
   -1.6405   -0.4322    0.0961 C   0  0  0  0  0
   -3.0076   -0.3831    0.0900 O   0  0  0  0  0
   -1.8144   -2.8080    0.1395 O   0  0  0  0  0
    0.9513   -2.9719    0.1814 F   0  0  0  0  0
    1.3621    1.9303    0.0444 C   0  0  0  0  0
    2.7961    1.8456   -0.5405 C   0  0  0  0  0
    2.7698    1.6293   -1.9983 N   0  0  0  0  0
    0.6536    2.9184   -0.7214 O   0  0  0  0  0
   -1.3458    1.7040    0.0539 H   0  0  0  0  0
    2.2092   -0.7591    0.1518 H   0  0  0  0  0
   -3.2759    0.5528    0.0555 H   0  0  0  0  0
   -2.7337   -2.4760    0.1206 H   0  0  0  0  0
    1.4228    2.2989    1.0752 H   0  0  0  0  0
    3.3996    1.0781   -0.0477 H   0  0  0  0  0
    3.2936    2.8084   -0.3756 H   0  0  0  0  0
    2.3324    0.7265   -2.1977 H   0  0  0  0  0
    3.7293    1.5506   -2.3391 H   0  0  0  0  0
    1.0700    2.8784   -1.6085 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  3  4  2  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  7 16  1  0  0  0
  8 17  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
 12 21  1  0  0  0
 12 22  1  0  0  0
 13 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL129190

>  <PubChem CID>
594115

>  <Formula>
C8H10FNO3

>  <Molecular Weight>
187.170000

>  <IUPAC Name>
5-(2-amino-1-hydroxyethyl)-3-fluorobenzene-1,2-diol

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=C(C=C(C(=C1O)O)F)C(CN)O

>  <Isomeric SMILES>
C1=C(C=C(C(=C1O)O)F)C(CN)O

>  <InChI Std. ID>
InChI=1S/C8H10FNO3/c9-5-1-4(7(12)3-10)2-6(11)8(5)13/h1-2,7,11-13H,3,10H2

>  <InChI Key>
CMXBGHSRBYAOPP-UHFFFAOYSA-N

