
 CHEMBL126347

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.3314    1.0688    1.9213 C   0  0  0  0  0
    3.5351    1.1328    1.0959 N   0  0  0  0  0
    3.1976    0.8489   -0.3157 C   0  0  0  0  0
    4.4677    0.9354   -1.1999 C   0  0  0  0  0
    4.1840    0.6918   -2.6651 C   0  0  0  0  0
    4.4158    1.6668   -3.6503 C   0  0  0  0  0
    4.1488    1.4005   -4.9946 C   0  0  0  0  0
    3.6482    0.1625   -5.3836 C   0  0  0  0  0
    3.4212   -0.8130   -4.4240 C   0  0  0  0  0
    3.6927   -0.5526   -3.0812 C   0  0  0  0  0
    3.4760   -1.5273   -2.1863 F   0  0  0  0  0
    2.9279   -2.0268   -4.8277 O   0  0  0  0  0
    3.3801   -0.1034   -6.6973 O   0  0  0  0  0
    4.3819    2.3560   -5.9041 F   0  0  0  0  0
    5.0628    2.2237   -1.0011 O   0  0  0  0  0
    2.6072    1.1459    2.9776 H   0  0  0  0  0
    1.7970    0.1224    1.7849 H   0  0  0  0  0
    1.6558    1.8986    1.6921 H   0  0  0  0  0
    4.1918    0.4237    1.4280 H   0  0  0  0  0
    2.4697    1.5937   -0.6612 H   0  0  0  0  0
    2.7386   -0.1422   -0.3954 H   0  0  0  0  0
    5.2084    0.1988   -0.8659 H   0  0  0  0  0
    4.8120    2.6458   -3.3874 H   0  0  0  0  0
    2.8392   -2.5776   -4.0257 H   0  0  0  0  0
    3.0484   -1.0233   -6.7142 H   0  0  0  0  0
    4.8757    2.4408   -0.0642 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4 15  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 12 24  1  0  0  0
 13 25  1  0  0  0
 15 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL126347

>  <PubChem CID>
541614

>  <Formula>
C9H11F2NO3

>  <Molecular Weight>
219.188000

>  <IUPAC Name>
3,6-difluoro-4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

>  <XlogP>
0.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C9H11F2NO3/c1-12-3-6(13)4-2-5(10)8(14)9(15)7(4)11/h2,6,12-15H,3H2,1H3

>  <InChI Key>
KCSBHJHUGQEHSD-UHFFFAOYSA-N

