
 CHEMBL3658338

 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.3123   -0.3309   -6.3808 B   0  0  0  0  0
   -0.3579   -1.4531   -5.2440 C   0  0  0  0  0
    0.1567   -2.7209   -5.5785 C   0  0  0  0  0
    0.1521   -3.7623   -4.6540 C   0  0  0  0  0
   -0.3636   -3.5622   -3.3797 C   0  0  0  0  0
   -0.8798   -2.3192   -3.0172 C   0  0  0  0  0
   -0.8903   -1.2406   -3.9332 C   0  0  0  0  0
   -1.4626    0.1150   -3.5342 C   0  0  0  0  0
   -2.1483    0.2277   -1.8322 S   0  0  0  0  0
   -2.6946    1.9418   -1.9206 C   0  0  0  0  0
   -3.1296    2.4673   -3.0950 N   0  0  0  0  0
   -3.5709    3.7479   -3.1967 C   0  0  0  0  0
   -3.6042    4.5858   -2.0585 C   0  0  0  0  0
   -3.1628    4.0435   -0.8349 C   0  0  0  0  0
   -2.7063    2.7265   -0.7671 C   0  0  0  0  0
   -4.1083    6.0038   -2.1035 C   0  0  0  0  0
   -4.1741    6.6225   -1.0534 O   0  0  0  0  0
   -4.4316    6.6160   -3.2894 N   0  0  0  0  0
   -4.9674    7.9423   -3.4659 C   0  0  0  0  0
   -5.7667    8.6297   -2.5026 C   0  0  0  0  0
   -6.2515    9.9180   -2.7934 C   0  0  0  0  0
   -5.9730   10.5252   -4.0167 C   0  0  0  0  0
   -5.2158    9.8527   -4.9701 C   0  0  0  0  0
   -4.7249    8.5751   -4.7016 C   0  0  0  0  0
   -6.4540   11.7643   -4.2841 F   0  0  0  0  0
   -6.1139    8.0589   -1.3325 O   0  0  0  0  0
   -0.8304    1.0168   -6.1575 O   0  0  0  0  0
    0.2482   -0.6552   -7.6926 O   0  0  0  0  0
    0.5646   -2.9111   -6.5639 H   0  0  0  0  0
    0.5502   -4.7306   -4.9289 H   0  0  0  0  0
   -0.3652   -4.3759   -2.6659 H   0  0  0  0  0
   -1.2689   -2.2162   -2.0163 H   0  0  0  0  0
   -2.2953    0.3267   -4.2366 H   0  0  0  0  0
   -0.6533    0.8705   -3.6189 H   0  0  0  0  0
   -3.9056    4.0813   -4.1630 H   0  0  0  0  0
   -3.1736    4.6383    0.0703 H   0  0  0  0  0
   -2.3733    2.3166    0.1783 H   0  0  0  0  0
   -4.2135    6.1178   -4.1594 H   0  0  0  0  0
   -6.8614   10.4441   -2.0695 H   0  0  0  0  0
   -5.0082   10.3201   -5.9244 H   0  0  0  0  0
   -4.1382    8.0726   -5.4606 H   0  0  0  0  0
   -6.6700    8.5127   -0.6830 H   0  0  0  0  0
   -0.0258    1.5740   -6.0066 H   0  0  0  0  0
   -0.5232   -0.9776   -8.2237 H   0  0  0  0  0
  1 28  1  0  0  0
  1 27  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 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  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 35  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 26 42  1  0  0  0
 27 43  1  0  0  0
 28 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3658338

>  <PubChem CID>
59446410

>  <Formula>
C19H16BFN2O4S

>  <Molecular Weight>
398.215000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C19H16BFN2O4S/c21-14-6-7-16(17(24)9-14)23-19(25)12-5-8-18(22-10-12)28-11-13-3-1-2-4-15(13)20(26)27/h1-10,24,26-27H,11H2,(H,23,25)

>  <InChI Key>
AWJICKRJDXZSSC-UHFFFAOYSA-N

