
 CHEMBL3426950

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.5442   -1.2963   -0.0838 B   0  0  0  0  0
    0.8183   -1.3649   -1.6533 C   0  0  0  0  0
    1.3719   -2.5711   -2.1513 C   0  0  0  0  0
    1.6564   -2.6658   -3.5058 C   0  0  0  0  0
    1.4281   -1.6642   -4.3539 C   0  0  0  0  0
    0.8851   -0.4543   -3.9450 C   0  0  0  0  0
    0.5610   -0.2810   -2.5739 C   0  0  0  0  0
   -0.0392    1.0444   -2.1501 C   0  0  0  0  0
   -1.7732    0.8198   -1.6158 S   0  0  0  0  0
   -2.1692    2.5701   -1.6037 C   0  0  0  0  0
   -2.8157    3.1136   -2.6649 N   0  0  0  0  0
   -3.1630    4.4267   -2.6987 C   0  0  0  0  0
   -2.8599    5.2826   -1.6185 C   0  0  0  0  0
   -2.1847    4.7244   -0.5095 C   0  0  0  0  0
   -1.8430    3.3680   -0.5053 C   0  0  0  0  0
   -3.2761    6.7289   -1.6981 C   0  0  0  0  0
   -3.8968    7.0844   -2.6858 O   0  0  0  0  0
   -2.9524    7.6391   -0.7190 N   0  0  0  0  0
   -3.3104    9.0378   -0.6948 C   0  0  0  0  0
   -4.2590    9.6334   -1.5696 C   0  0  0  0  0
   -4.5482   10.9989   -1.4792 C   0  0  0  0  0
   -3.9111   11.7947   -0.5288 C   0  0  0  0  0
   -2.9854   11.2270    0.3443 C   0  0  0  0  0
   -2.6906    9.8630    0.2665 C   0  0  0  0  0
   -4.1961   13.1181   -0.4511 F   0  0  0  0  0
    1.7990   -2.0328   -5.5805 O   0  0  0  0  0
    2.2939   -3.3395   -5.5175 C   0  0  0  0  0
    2.1796   -3.6962   -4.1702 O   0  0  0  0  0
    0.8423   -2.4619    0.7484 O   0  0  0  0  0
    0.0876   -0.0728    0.5684 O   0  0  0  0  0
    1.5852   -3.4124   -1.5033 H   0  0  0  0  0
    0.7137    0.3307   -4.6707 H   0  0  0  0  0
   -0.0544    1.7368   -3.0199 H   0  0  0  0  0
    0.5807    1.5019   -1.3517 H   0  0  0  0  0
   -3.6796    4.8028   -3.5718 H   0  0  0  0  0
   -1.9230    5.3071    0.3580 H   0  0  0  0  0
   -1.3327    2.9405    0.3487 H   0  0  0  0  0
   -2.3717    7.3183    0.0637 H   0  0  0  0  0
   -4.7992    9.0803   -2.3137 H   0  0  0  0  0
   -5.2740   11.4405   -2.1508 H   0  0  0  0  0
   -2.4928   11.8445    1.0846 H   0  0  0  0  0
   -1.9666    9.4452    0.9547 H   0  0  0  0  0
    1.6815   -4.0168   -6.1497 H   0  0  0  0  0
    3.3579   -3.3661   -5.8353 H   0  0  0  0  0
   -0.0047   -2.9754    0.7726 H   0  0  0  0  0
   -0.8258   -0.2849    0.8877 H   0  0  0  0  0
  1 30  1  0  0  0
  1 29  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 31  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 26  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 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 27  1  0  0  0
 27 28  1  0  0  0
 27 43  1  0  0  0
 27 44  1  0  0  0
 29 45  1  0  0  0
 30 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3426950

>  <PubChem CID>
77844110

>  <Formula>
C20H16BFN2O5S

>  <Molecular Weight>
426.225000

>  <IUPAC Name>
[6-[[5-[(4-fluorophenyl)carbamoyl]pyridin-2-yl]sulfanylmethyl]-1,3-benzodioxol-5-yl]boronic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
B(C1=CC2=C(C=C1CSC3=NC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)OCO2)(O)O

>  <Isomeric SMILES>
B(C1=CC2=C(C=C1CSC3=NC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)OCO2)(O)O

>  <InChI Std. ID>
InChI=1S/C20H16BFN2O5S/c22-14-2-4-15(5-3-14)24-20(25)12-1-6-19(23-9-12)30-10-13-7-17-18(29-11-28-17)8-16(13)21(26)27/h1-9,26-27H,10-11H2,(H,24,25)

>  <InChI Key>
AJEKQDSOIAHGRB-UHFFFAOYSA-N

