
 CHEMBL3342317

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.7806    4.3431   -3.5940 B   0  0  0  0  0
    1.2941    3.7951   -2.1764 C   0  0  0  0  0
    2.0238    4.7143   -1.3922 C   0  0  0  0  0
    2.5201    4.3618   -0.1390 C   0  0  0  0  0
    2.3041    3.0861    0.3641 C   0  0  0  0  0
    1.5868    2.1549   -0.3800 C   0  0  0  0  0
    1.0678    2.4793   -1.6494 C   0  0  0  0  0
    0.2803    1.3903   -2.3542 C   0  0  0  0  0
   -1.1964    0.9098   -1.3785 S   0  0  0  0  0
   -1.9389    2.5356   -1.5030 C   0  0  0  0  0
   -2.6306    2.8743   -2.6191 N   0  0  0  0  0
   -3.1592    4.1151   -2.7902 C   0  0  0  0  0
   -2.9903    5.1070   -1.7945 C   0  0  0  0  0
   -2.2816    4.7517   -0.6293 C   0  0  0  0  0
   -1.7602    3.4685   -0.4831 C   0  0  0  0  0
   -3.5123    6.5106   -1.9370 C   0  0  0  0  0
   -3.2487    7.3096   -1.0533 O   0  0  0  0  0
   -4.2796    6.8913   -3.0110 N   0  0  0  0  0
   -4.8023    8.2081   -3.2745 C   0  0  0  0  0
   -4.4071    9.3756   -2.5780 C   0  0  0  0  0
   -4.9688   10.6097   -2.9196 C   0  0  0  0  0
   -5.8904   10.6949   -3.9133 N   0  0  0  0  0
   -6.2873    9.5974   -4.6052 C   0  0  0  0  0
   -5.7511    8.3456   -4.3034 C   0  0  0  0  0
    1.0895    5.7206   -3.9779 O   0  0  0  0  0
    0.0428    3.5202   -4.5459 O   0  0  0  0  0
    2.2138    5.7200   -1.7481 H   0  0  0  0  0
    3.0758    5.0843    0.4446 H   0  0  0  0  0
    2.6913    2.8166    1.3384 H   0  0  0  0  0
    1.4273    1.1672    0.0362 H   0  0  0  0  0
    0.9342    0.4993   -2.4617 H   0  0  0  0  0
   -0.0599    1.6118   -3.3710 H   0  0  0  0  0
   -3.6764    4.3094   -3.7109 H   0  0  0  0  0
   -2.1223    5.4707    0.1642 H   0  0  0  0  0
   -1.2031    3.2086    0.4081 H   0  0  0  0  0
   -4.5408    6.1738   -3.6956 H   0  0  0  0  0
   -3.6709    9.3760   -1.7961 H   0  0  0  0  0
   -4.6651   11.5049   -2.3935 H   0  0  0  0  0
   -7.0216    9.6951   -5.3938 H   0  0  0  0  0
   -6.0784    7.4806   -4.8670 H   0  0  0  0  0
    0.2932    6.2421   -3.7050 H   0  0  0  0  0
   -0.8752    3.8895   -4.5398 H   0  0  0  0  0
  1 26  1  0  0  0
  1 25  1  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 35  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342317

>  <PubChem CID>
91937330

>  <Formula>
C18H16BN3O3S

>  <Molecular Weight>
365.214000

>  <IUPAC Name>
[2-[[5-(pyridin-4-ylcarbamoyl)pyridin-2-yl]sulfanylmethyl]phenyl]boronic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
B(C1=CC=CC=C1CSC2=NC=C(C=C2)C(=O)NC3=CC=NC=C3)(O)O

>  <Isomeric SMILES>
B(C1=CC=CC=C1CSC2=NC=C(C=C2)C(=O)NC3=CC=NC=C3)(O)O

>  <InChI Std. ID>
InChI=1S/C18H16BN3O3S/c23-18(22-15-7-9-20-10-8-15)13-5-6-17(21-11-13)26-12-14-3-1-2-4-16(14)19(24)25/h1-11,24-25H,12H2,(H,20,22,23)

>  <InChI Key>
BQLBYOUBHCSEKH-UHFFFAOYSA-N

