
 CHEMBL40986

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.7002    1.6695    1.9241 C   0  0  0  0  0
    2.9362    1.1757    1.3263 N   0  0  0  0  0
    2.8668    1.2536   -0.1488 C   0  0  0  0  0
    4.2255    0.8302   -0.7556 C   0  0  0  0  0
    4.2371    0.9435   -2.2591 C   0  0  0  0  0
    4.6969    2.0935   -2.9188 C   0  0  0  0  0
    4.6782    2.1554   -4.3131 C   0  0  0  0  0
    4.1998    1.0795   -5.0632 C   0  0  0  0  0
    3.7315   -0.0634   -4.4249 C   0  0  0  0  0
    3.7507   -0.1168   -3.0332 C   0  0  0  0  0
    3.2810   -1.2172   -2.4269 F   0  0  0  0  0
    4.1966    1.1615   -6.4273 O   0  0  0  0  0
    5.1304    3.2724   -4.9575 O   0  0  0  0  0
    5.2545    1.6496   -0.1843 O   0  0  0  0  0
    1.7583    1.5698    3.0126 H   0  0  0  0  0
    0.8307    1.1001    1.5796 H   0  0  0  0  0
    1.5490    2.7299    1.6980 H   0  0  0  0  0
    3.0590    0.1978    1.5976 H   0  0  0  0  0
    2.6545    2.2915   -0.4367 H   0  0  0  0  0
    2.0596    0.6181   -0.5316 H   0  0  0  0  0
    4.4610   -0.2016   -0.4669 H   0  0  0  0  0
    5.0723    2.9296   -2.3341 H   0  0  0  0  0
    3.3499   -0.9131   -4.9786 H   0  0  0  0  0
    3.8866    0.3222   -6.8004 H   0  0  0  0  0
    5.4933    3.8886   -4.3022 H   0  0  0  0  0
    4.9687    1.7764    0.7440 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>
CHEMBL40986

>  <PubChem CID>
10774431

>  <Formula>
C9H12FNO3

>  <Molecular Weight>
201.197000

>  <IUPAC Name>
4-fluoro-5-[(1R)-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>
CNC[C@@H](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/t9-/m0/s1

>  <InChI Key>
DKBXREAGJFVVAP-VIFPVBQESA-N

