
 CHEMBL295651

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.9920    1.0355    1.9814 C   0  0  0  0  0
    3.2483    0.9978    1.2403 N   0  0  0  0  0
    3.0006    1.1462   -0.2101 C   0  0  0  0  0
    4.3485    1.1824   -0.9685 C   0  0  0  0  0
    4.1606    1.4013   -2.4476 C   0  0  0  0  0
    3.9653    0.3021   -3.2906 C   0  0  0  0  0
    3.7782    0.4686   -4.6593 C   0  0  0  0  0
    3.7735    1.7462   -5.2044 C   0  0  0  0  0
    3.9526    2.8583   -4.3942 C   0  0  0  0  0
    4.1447    2.6866   -3.0187 C   0  0  0  0  0
    3.5909    1.9187   -6.5457 O   0  0  0  0  0
    3.5964   -0.6010   -5.4943 O   0  0  0  0  0
    3.9474   -0.9414   -2.7835 F   0  0  0  0  0
    5.1622    2.2209   -0.4098 O   0  0  0  0  0
    2.1961    0.9012    3.0481 H   0  0  0  0  0
    1.3148    0.2362    1.6643 H   0  0  0  0  0
    1.4911    2.0010    1.8608 H   0  0  0  0  0
    3.6981    0.0955    1.4087 H   0  0  0  0  0
    2.4674    2.0906   -0.3797 H   0  0  0  0  0
    2.3751    0.3263   -0.5814 H   0  0  0  0  0
    4.8948    0.2456   -0.8044 H   0  0  0  0  0
    3.9488    3.8544   -4.8280 H   0  0  0  0  0
    4.2931    3.5638   -2.3898 H   0  0  0  0  0
    3.5010    1.0142   -6.9068 H   0  0  0  0  0
    3.6586   -1.4006   -4.9368 H   0  0  0  0  0
    4.9392    2.2154    0.5437 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 12  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 11 24  1  0  0  0
 12 25  1  0  0  0
 14 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL295651

>  <PubChem CID>
10488284

>  <Formula>
C9H12FNO3

>  <Molecular Weight>
201.197000

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

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
CNC[C@H](C1=C(C(=C(C=C1)O)O)F)O

>  <InChI Std. ID>
InChI=1S/C9H12FNO3/c1-11-4-7(13)5-2-3-6(12)9(14)8(5)10/h2-3,7,11-14H,4H2,1H3/t7-/m1/s1

>  <InChI Key>
HGZKLMFEVVYGMO-SSDOTTSWSA-N

