
 CHEMBL388685

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.6427    0.4151    0.8415 C   0  0  0  0  0
    2.3751    0.0754    0.0528 C   0  0  0  0  0
    2.7021   -0.7740   -1.1670 C   0  0  0  0  0
    2.4212   -0.2947   -2.4549 C   0  0  0  0  0
    2.6929   -1.0795   -3.5785 C   0  0  0  0  0
    3.2639   -2.3434   -3.4307 C   0  0  0  0  0
    3.5345   -2.8364   -2.1564 C   0  0  0  0  0
    3.2595   -2.0542   -1.0314 C   0  0  0  0  0
    3.4651   -3.0622   -4.5800 O   0  0  0  0  0
    4.8333   -3.9400   -4.7913 S   0  0  0  0  0
    5.9729   -3.0517   -4.6176 O   0  0  0  0  0
    4.7248   -5.1490   -3.9862 O   0  0  0  0  0
    4.5956   -4.3381   -6.5691 C   0  0  0  0  0
    5.6827   -4.0139   -7.3281 F   0  0  0  0  0
    4.3659   -5.6670   -6.7808 F   0  0  0  0  0
    3.5354   -3.6772   -7.1224 F   0  0  0  0  0
    1.3217   -0.5716    0.9580 C   0  0  0  0  0
    1.4160   -0.6399    2.1849 O   0  0  0  0  0
    0.1905   -1.0185    0.3072 N   0  0  0  0  0
   -0.7363   -1.7039    1.1317 O   0  0  0  0  0
    3.4184    1.1200    1.6499 H   0  0  0  0  0
    4.4002    0.8729    0.1960 H   0  0  0  0  0
    4.0864   -0.4746    1.3027 H   0  0  0  0  0
    1.9370    1.0260   -0.2809 H   0  0  0  0  0
    1.9880    0.6937   -2.5972 H   0  0  0  0  0
    2.4637   -0.6940   -4.5693 H   0  0  0  0  0
    3.9454   -3.8305   -2.0037 H   0  0  0  0  0
    3.4800   -2.4625   -0.0456 H   0  0  0  0  0
    0.2281   -1.3228   -0.6613 H   0  0  0  0  0
   -0.3328   -1.6134    2.0238 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2 17  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 29  1  0  0  0
 20 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL388685

>  <PubChem CID>
44427718

>  <Formula>
C10H10F3NO5S

>  <Molecular Weight>
313.247000

>  <IUPAC Name>
[4-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F)C(=O)NO

>  <Isomeric SMILES>
C[C@H](C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F)C(=O)NO

>  <InChI Std. ID>
InChI=1S/C10H10F3NO5S/c1-6(9(15)14-16)7-2-4-8(5-3-7)19-20(17,18)10(11,12)13/h2-6,16H,1H3,(H,14,15)/t6-/m1/s1

>  <InChI Key>
AZGLLZCAKWZCBV-ZCFIWIBFSA-N

