
 CHEMBL340189

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.8699    2.0351   -0.2726 C   0  0  0  0  0
    2.2829    2.1950   -0.5923 N   0  0  0  0  0
    3.0780    1.0899   -0.0207 C   0  0  0  0  0
    4.5907    1.2143   -0.3379 C   0  0  0  0  0
    4.9002    0.9940   -1.7982 C   0  0  0  0  0
    5.1398   -0.3004   -2.2699 C   0  0  0  0  0
    5.4078   -0.5597   -3.6157 C   0  0  0  0  0
    5.4289    0.4894   -4.5330 C   0  0  0  0  0
    5.1780    1.7785   -4.0854 C   0  0  0  0  0
    4.9169    2.0269   -2.7367 C   0  0  0  0  0
    4.6886    3.2938   -2.3530 F   0  0  0  0  0
    5.1909    2.7974   -4.9951 O   0  0  0  0  0
    5.1089   -1.3338   -1.4149 F   0  0  0  0  0
    5.0727    2.4769    0.1403 O   0  0  0  0  0
    0.3013    2.8553   -0.7211 H   0  0  0  0  0
    0.6989    2.0584    0.8084 H   0  0  0  0  0
    0.4742    1.0989   -0.6786 H   0  0  0  0  0
    2.6130    3.0695   -0.1811 H   0  0  0  0  0
    2.7026    0.1274   -0.3886 H   0  0  0  0  0
    2.9570    1.1093    1.0699 H   0  0  0  0  0
    5.1245    0.4602    0.2526 H   0  0  0  0  0
    5.5941   -1.5794   -3.9390 H   0  0  0  0  0
    5.6332    0.3031   -5.5832 H   0  0  0  0  0
    4.9652    3.6144   -4.5117 H   0  0  0  0  0
    4.8121    3.1420   -0.5224 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 22  1  0  0  0
  8  9  1  0  0  0
  8 23  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
 14 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL340189

>  <PubChem CID>
44351377

>  <Formula>
C9H11F2NO2

>  <Molecular Weight>
203.189000

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

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C9H11F2NO2/c1-12-4-7(14)8-5(10)2-3-6(13)9(8)11/h2-3,7,12-14H,4H2,1H3

>  <InChI Key>
GZCOBTKQGUJVLJ-UHFFFAOYSA-N

