
 CHEMBL3609004

 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.8227   -0.4417    3.8742 B   0  0  0  0  0
   -1.2055   -1.7019    3.0089 C   0  0  0  0  0
   -1.5604   -1.5536    1.6587 C   0  0  0  0  0
   -1.8971   -2.6734    0.8923 C   0  0  0  0  0
   -1.8856   -3.9540    1.4665 C   0  0  0  0  0
   -1.5297   -4.1015    2.8165 C   0  0  0  0  0
   -1.1918   -2.9826    3.5827 C   0  0  0  0  0
   -2.2402   -5.1599    0.6358 C   0  0  0  0  0
   -3.5955   -5.0743    0.1240 N   0  0  0  0  0
   -4.1290   -6.1090   -0.6911 C   0  0  0  0  0
   -3.3761   -7.2015   -0.9873 N   0  0  0  0  0
   -3.8426   -8.2195   -1.7551 C   0  0  0  0  0
   -5.1521   -8.1742   -2.2841 C   0  0  0  0  0
   -5.9377   -7.0417   -1.9887 C   0  0  0  0  0
   -5.4300   -6.0137   -1.1926 C   0  0  0  0  0
   -5.7297   -9.2707   -3.1399 C   0  0  0  0  0
   -6.8395   -9.0982   -3.6155 O   0  0  0  0  0
   -5.0562  -10.4495   -3.3553 N   0  0  0  0  0
   -5.4982  -11.5682   -4.1492 C   0  0  0  0  0
   -6.6173  -11.5351   -5.0213 C   0  0  0  0  0
   -6.9738  -12.6706   -5.7574 C   0  0  0  0  0
   -6.2345  -13.8478   -5.6438 C   0  0  0  0  0
   -5.1288  -13.8947   -4.7981 C   0  0  0  0  0
   -4.7609  -12.7670   -4.0616 C   0  0  0  0  0
   -6.5887  -14.9436   -6.3591 F   0  0  0  0  0
   -0.8453    0.8944    3.2808 O   0  0  0  0  0
   -0.4520   -0.5985    5.2792 O   0  0  0  0  0
   -1.5759   -0.5743    1.1960 H   0  0  0  0  0
   -2.1659   -2.5453   -0.1491 H   0  0  0  0  0
   -1.5120   -5.0822    3.2753 H   0  0  0  0  0
   -0.9194   -3.1195    4.6223 H   0  0  0  0  0
   -2.1454   -6.0873    1.2421 H   0  0  0  0  0
   -1.5272   -5.2267   -0.2147 H   0  0  0  0  0
   -4.1836   -4.2576    0.3536 H   0  0  0  0  0
   -3.1753   -9.0415   -1.9443 H   0  0  0  0  0
   -6.9479   -6.9539   -2.3686 H   0  0  0  0  0
   -6.0451   -5.1512   -0.9686 H   0  0  0  0  0
   -4.1575  -10.5831   -2.8802 H   0  0  0  0  0
   -7.2202  -10.6586   -5.1666 H   0  0  0  0  0
   -7.8281  -12.6346   -6.4215 H   0  0  0  0  0
   -4.5522  -14.8072   -4.7105 H   0  0  0  0  0
   -3.8983  -12.8278   -3.4099 H   0  0  0  0  0
    0.0743    1.0331    2.9397 H   0  0  0  0  0
    0.5275   -0.7464    5.2654 H   0  0  0  0  0
  1 27  1  0  0  0
  1 26  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 28  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  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 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3609004

>  <PubChem CID>
122187256

>  <Formula>
C19H17BFN3O3

>  <Molecular Weight>
365.171000

>  <IUPAC Name>
[4-[[[5-[(4-fluorophenyl)carbamoyl]pyridin-2-yl]amino]methyl]phenyl]boronic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
B(C1=CC=C(C=C1)CNC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)(O)O

>  <Isomeric SMILES>
B(C1=CC=C(C=C1)CNC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)(O)O

>  <InChI Std. ID>
InChI=1S/C19H17BFN3O3/c21-16-6-8-17(9-7-16)24-19(25)14-3-10-18(23-12-14)22-11-13-1-4-15(5-2-13)20(26)27/h1-10,12,26-27H,11H2,(H,22,23)(H,24,25)

>  <InChI Key>
DNASEUWFOAMSHX-UHFFFAOYSA-N

