
 CHEMBL3609017

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.3247   -5.9915   -5.7854 B   0  0  0  0  0
    0.4778   -5.6509   -4.5016 C   0  0  0  0  0
   -0.2705   -4.4688   -4.4435 C   0  0  0  0  0
   -0.9909   -4.1716   -3.3312 N   0  0  0  0  0
   -1.0193   -4.9945   -2.2469 C   0  0  0  0  0
   -0.2887   -6.1894   -2.2645 C   0  0  0  0  0
    0.4618   -6.5172   -3.3975 C   0  0  0  0  0
   -1.8109   -4.5755   -1.0427 C   0  0  0  0  0
   -3.2131   -4.4041   -1.4025 N   0  0  0  0  0
   -3.7606   -3.0568   -1.5606 C   0  0  0  0  0
   -4.2456   -2.7957   -2.9643 C   0  0  0  0  0
   -4.1251   -3.6427   -3.8385 O   0  0  0  0  0
   -4.8094   -1.6054   -3.2568 O   0  0  0  0  0
   -4.0836   -5.5406   -1.5008 C   0  0  0  0  0
   -3.6421   -6.7829   -1.1593 N   0  0  0  0  0
   -4.4840   -7.8510   -1.1386 C   0  0  0  0  0
   -5.8395   -7.6894   -1.4858 C   0  0  0  0  0
   -6.2571   -6.4071   -1.8703 C   0  0  0  0  0
   -5.3854   -5.3701   -1.8522 N   0  0  0  0  0
   -6.8414   -8.8033   -1.4385 C   0  0  0  0  0
   -7.9278   -8.6232   -1.9656 O   0  0  0  0  0
   -6.5958   -9.9542   -0.7317 N   0  0  0  0  0
   -7.5224  -11.0408   -0.5558 C   0  0  0  0  0
   -8.6170  -11.2848   -1.4227 C   0  0  0  0  0
   -9.4874  -12.3531   -1.1792 C   0  0  0  0  0
   -9.2887  -13.1877   -0.0795 C   0  0  0  0  0
   -8.2096  -12.9672    0.7752 C   0  0  0  0  0
   -7.3294  -11.9090    0.5357 C   0  0  0  0  0
  -10.1414  -14.2159    0.1547 F   0  0  0  0  0
    1.3518   -5.0640   -6.9162 O   0  0  0  0  0
    2.1155   -7.2194   -5.8437 O   0  0  0  0  0
   -0.2801   -3.7780   -5.2772 H   0  0  0  0  0
   -0.2933   -6.8538   -1.4093 H   0  0  0  0  0
    1.0310   -7.4385   -3.4098 H   0  0  0  0  0
   -1.3668   -3.6136   -0.7103 H   0  0  0  0  0
   -1.7155   -5.2751   -0.1840 H   0  0  0  0  0
   -2.9957   -2.2823   -1.3381 H   0  0  0  0  0
   -4.5967   -2.9178   -0.8424 H   0  0  0  0  0
   -5.1308   -1.4102   -4.1490 H   0  0  0  0  0
   -4.0862   -8.8123   -0.8537 H   0  0  0  0  0
   -7.2869   -6.2191   -2.1454 H   0  0  0  0  0
   -5.7215  -10.0120   -0.1938 H   0  0  0  0  0
   -8.8078  -10.6835   -2.2946 H   0  0  0  0  0
  -10.3192  -12.5323   -1.8485 H   0  0  0  0  0
   -8.0547  -13.6154    1.6291 H   0  0  0  0  0
   -6.5015  -11.7503    1.2163 H   0  0  0  0  0
    0.5868   -5.3339   -7.4830 H   0  0  0  0  0
    1.5120   -7.8848   -6.2613 H   0  0  0  0  0
  1 31  1  0  0  0
  1 30  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 32  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 39  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
 30 47  1  0  0  0
 31 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3609017

>  <PubChem CID>
122187267

>  <Formula>
C19H17BFN5O5

>  <Molecular Weight>
425.183000

>  <IUPAC Name>
2-[(5-boronopyridin-2-yl)methyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]acetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C19H17BFN5O5/c21-14-2-5-15(6-3-14)25-18(29)12-7-23-19(24-8-12)26(11-17(27)28)10-16-4-1-13(9-22-16)20(30)31/h1-9,30-31H,10-11H2,(H,25,29)(H,27,28)

>  <InChI Key>
BWRRPMMRHPWKEA-UHFFFAOYSA-N

