
 CHEMBL3609002

 44 46  0  0  0  0  0  0  0  0999 V2000
   -2.2671   -6.1910    0.3499 B   0  0  0  0  0
   -1.3435   -6.5691    1.5705 C   0  0  0  0  0
   -0.3891   -5.6560    2.0520 C   0  0  0  0  0
    0.4311   -5.9960    3.1414 C   0  0  0  0  0
    0.2883   -7.2545    3.7479 C   0  0  0  0  0
   -0.6578   -8.1623    3.2695 C   0  0  0  0  0
   -1.4713   -7.8245    2.1859 C   0  0  0  0  0
    1.4585   -5.0176    3.6556 C   0  0  0  0  0
    2.4231   -4.6821    2.6261 N   0  0  0  0  0
    3.2737   -5.6611    2.0372 C   0  0  0  0  0
    3.1924   -6.9640    2.4192 N   0  0  0  0  0
    3.9715   -7.9332    1.8705 C   0  0  0  0  0
    4.9107   -7.6097    0.8656 C   0  0  0  0  0
    5.0052   -6.2606    0.4688 C   0  0  0  0  0
    4.1916   -5.2908    1.0523 C   0  0  0  0  0
    5.7890   -8.6342    0.1982 C   0  0  0  0  0
    6.5080   -8.2597   -0.7132 O   0  0  0  0  0
    5.8132   -9.9466    0.6066 N   0  0  0  0  0
    6.5801  -11.0157    0.0156 C   0  0  0  0  0
    7.2247  -10.9264   -1.2448 C   0  0  0  0  0
    7.9388  -12.0169   -1.7535 C   0  0  0  0  0
    8.0251  -13.2046   -1.0288 C   0  0  0  0  0
    7.3912  -13.3121    0.2079 C   0  0  0  0  0
    6.6714  -12.2313    0.7237 C   0  0  0  0  0
    8.7192  -14.2561   -1.5293 F   0  0  0  0  0
   -2.1439   -4.8843   -0.2935 O   0  0  0  0  0
   -3.2614   -7.1434   -0.1426 O   0  0  0  0  0
   -0.2797   -4.6839    1.5850 H   0  0  0  0  0
    0.9123   -7.5326    4.5881 H   0  0  0  0  0
   -0.7608   -9.1317    3.7400 H   0  0  0  0  0
   -2.1996   -8.5430    1.8301 H   0  0  0  0  0
    2.0003   -5.4299    4.5345 H   0  0  0  0  0
    0.9335   -4.0948    3.9855 H   0  0  0  0  0
    2.4988   -3.6992    2.3221 H   0  0  0  0  0
    3.8306   -8.9409    2.2192 H   0  0  0  0  0
    5.7081   -5.9566   -0.2965 H   0  0  0  0  0
    4.2724   -4.2581    0.7353 H   0  0  0  0  0
    5.2590  -10.2070    1.4293 H   0  0  0  0  0
    7.1819  -10.0498   -1.8633 H   0  0  0  0  0
    8.4233  -11.9390   -2.7185 H   0  0  0  0  0
    7.4546  -14.2351    0.7695 H   0  0  0  0  0
    6.1861  -12.3382    1.6857 H   0  0  0  0  0
   -1.5673   -5.0465   -1.0820 H   0  0  0  0  0
   -4.0787   -6.9469    0.3812 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  8  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 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>
CHEMBL3609002

>  <PubChem CID>
122187254

>  <Formula>
C19H17BFN3O3

>  <Molecular Weight>
365.171000

>  <IUPAC Name>
[3-[[[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(=CC=C1)CNC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)(O)O

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

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

>  <InChI Key>
DGGJPUBUCAEEHT-UHFFFAOYSA-N

