
 CHEMBL3609011

 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.8147    0.9342    1.0711 B   0  0  0  0  0
   -3.6706   -0.5452    0.5450 C   0  0  0  0  0
   -2.4139   -1.1694    0.5294 C   0  0  0  0  0
   -2.2876   -2.4878    0.0818 C   0  0  0  0  0
   -3.4165   -3.1975   -0.3569 C   0  0  0  0  0
   -4.6718   -2.5705   -0.3508 C   0  0  0  0  0
   -4.7987   -1.2520    0.0978 C   0  0  0  0  0
   -3.2893   -4.6324   -0.8000 C   0  0  0  0  0
   -3.6825   -4.8137   -2.1939 N   0  0  0  0  0
   -2.8901   -4.1689   -3.2313 C   0  0  0  0  0
   -4.7899   -5.6608   -2.5336 C   0  0  0  0  0
   -5.6302   -6.1164   -1.5658 N   0  0  0  0  0
   -6.6810   -6.9256   -1.8550 C   0  0  0  0  0
   -6.9156   -7.3321   -3.1836 C   0  0  0  0  0
   -6.0318   -6.8477   -4.1643 C   0  0  0  0  0
   -5.0056   -6.0283   -3.8247 N   0  0  0  0  0
   -8.0492   -8.2330   -3.5916 C   0  0  0  0  0
   -8.1758   -8.4828   -4.7786 O   0  0  0  0  0
   -8.9065   -8.7869   -2.6692 N   0  0  0  0  0
  -10.0353   -9.6422   -2.9446 C   0  0  0  0  0
  -10.5505   -9.8933   -4.2434 C   0  0  0  0  0
  -11.6565  -10.7306   -4.4190 C   0  0  0  0  0
  -12.2699  -11.3300   -3.3202 C   0  0  0  0  0
  -11.7831  -11.0921   -2.0358 C   0  0  0  0  0
  -10.6803  -10.2547   -1.8486 C   0  0  0  0  0
  -13.3421  -12.1401   -3.5003 F   0  0  0  0  0
   -2.6427    1.6591    1.5599 O   0  0  0  0  0
   -5.1261    1.5774    1.1112 O   0  0  0  0  0
   -1.5309   -0.6427    0.8703 H   0  0  0  0  0
   -1.3122   -2.9571    0.0861 H   0  0  0  0  0
   -5.5514   -3.1083   -0.6825 H   0  0  0  0  0
   -5.7778   -0.7888    0.1028 H   0  0  0  0  0
   -3.9041   -5.2450   -0.1109 H   0  0  0  0  0
   -2.2413   -4.9896   -0.6844 H   0  0  0  0  0
   -1.8373   -4.5180   -3.1692 H   0  0  0  0  0
   -2.9137   -3.0674   -3.0940 H   0  0  0  0  0
   -3.2636   -4.3835   -4.2526 H   0  0  0  0  0
   -7.3135   -7.2339   -1.0403 H   0  0  0  0  0
   -6.1545   -7.1242   -5.2043 H   0  0  0  0  0
   -8.7296   -8.6007   -1.6767 H   0  0  0  0  0
  -10.1396   -9.4548   -5.1329 H   0  0  0  0  0
  -12.0414  -10.9111   -5.4147 H   0  0  0  0  0
  -12.2602  -11.5550   -1.1831 H   0  0  0  0  0
  -10.3199  -10.0841   -0.8418 H   0  0  0  0  0
   -2.6099    1.4581    2.5297 H   0  0  0  0  0
   -5.2005    2.0506    0.2442 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  8  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3609011

>  <PubChem CID>
56839499

>  <Formula>
C19H18BFN4O3

>  <Molecular Weight>
380.186000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
B(C1=CC=C(C=C1)CN(C)C2=NC=C(C=N2)C(=O)NC3=CC=C(C=C3)F)(O)O

>  <Isomeric SMILES>
B(C1=CC=C(C=C1)CN(C)C2=NC=C(C=N2)C(=O)NC3=CC=C(C=C3)F)(O)O

>  <InChI Std. ID>
InChI=1S/C19H18BFN4O3/c1-25(12-13-2-4-15(5-3-13)20(27)28)19-22-10-14(11-23-19)18(26)24-17-8-6-16(21)7-9-17/h2-11,27-28H,12H2,1H3,(H,24,26)

>  <InChI Key>
ASWBTVXNCFSFOM-UHFFFAOYSA-N

