
 CHEMBL3560195

 48 50  0  0  0  0  0  0  0  0999 V2000
   -2.8996   -7.7816   -0.3165 B   0  0  0  0  0
   -1.5421   -7.5604    0.4541 C   0  0  0  0  0
   -0.6965   -6.5000    0.0970 C   0  0  0  0  0
    0.5246   -6.2857    0.7692 C   0  0  0  0  0
    0.8557   -7.1372    1.8453 C   0  0  0  0  0
    0.0136   -8.1950    2.1984 C   0  0  0  0  0
   -1.1767   -8.4121    1.5039 C   0  0  0  0  0
    1.3650   -5.1084    0.3589 C   0  0  0  0  0
    0.7619   -4.1470   -0.1016 O   0  0  0  0  0
    2.7445   -5.0407    0.4593 N   0  0  0  0  0
    3.6082   -6.1861    0.7610 C   0  0  0  0  0
    4.6266   -6.3703   -0.3745 C   0  0  0  0  0
    5.2995   -5.0994   -0.6354 N   0  0  0  0  0
    4.4137   -3.9882   -0.9796 C   0  0  0  0  0
    3.4354   -3.7803    0.1738 C   0  0  0  0  0
    6.6759   -4.9947   -0.5386 C   0  0  0  0  0
    7.3317   -5.9859   -0.2433 O   0  0  0  0  0
    7.4181   -3.7124   -0.7801 C   0  0  0  0  0
    8.7644   -3.6454   -0.7014 C   0  0  0  0  0
    9.5569   -2.3992   -0.9395 C   0  0  0  0  0
   10.9596   -2.4792   -0.8708 C   0  0  0  0  0
   11.7500   -1.3470   -1.0916 C   0  0  0  0  0
   11.1523   -0.1193   -1.3819 C   0  0  0  0  0
    9.7621   -0.0210   -1.4499 C   0  0  0  0  0
    8.9642   -1.1477   -1.2324 C   0  0  0  0  0
   12.2336    1.4255   -1.6858 Br  0  0  0  0  0
   -3.2811   -6.8861   -1.4076 O   0  0  0  0  0
   -3.7927   -8.8737    0.0640 O   0  0  0  0  0
   -0.9826   -5.8410   -0.7148 H   0  0  0  0  0
    1.7423   -6.9761    2.4401 H   0  0  0  0  0
    0.2795   -8.8424    3.0238 H   0  0  0  0  0
   -1.8170   -9.2349    1.7970 H   0  0  0  0  0
    3.0838   -7.1515    0.8255 H   0  0  0  0  0
    4.1537   -5.9881    1.7092 H   0  0  0  0  0
    5.3213   -7.1956   -0.1099 H   0  0  0  0  0
    4.0842   -6.6776   -1.2965 H   0  0  0  0  0
    4.9016   -3.0284   -1.1854 H   0  0  0  0  0
    3.8448   -4.2509   -1.8985 H   0  0  0  0  0
    4.0043   -3.4672    1.0771 H   0  0  0  0  0
    2.7488   -2.9461   -0.0832 H   0  0  0  0  0
    6.8849   -2.8225   -1.0241 H   0  0  0  0  0
    9.3184   -4.5489   -0.4599 H   0  0  0  0  0
   11.4433   -3.4228   -0.6489 H   0  0  0  0  0
   12.8282   -1.4256   -1.0386 H   0  0  0  0  0
    9.2959    0.9302   -1.6741 H   0  0  0  0  0
    7.8965   -1.0192   -1.2961 H   0  0  0  0  0
   -3.7301   -6.1228   -0.9621 H   0  0  0  0  0
   -4.3558   -8.4954    0.7868 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  8  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560195

>  <PubChem CID>
73330412

>  <Formula>
C20H20BBrN2O4

>  <Molecular Weight>
443.104000

>  <IUPAC Name>
[3-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl]boronic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
B(C1=CC(=CC=C1)C(=O)N2CCN(CC2)C(=O)C=CC3=CC=C(C=C3)Br)(O)O

>  <Isomeric SMILES>
B(C1=CC(=CC=C1)C(=O)N2CCN(CC2)C(=O)/C=C/C3=CC=C(C=C3)Br)(O)O

>  <InChI Std. ID>
InChI=1S/C20H20BBrN2O4/c22-18-7-4-15(5-8-18)6-9-19(25)23-10-12-24(13-11-23)20(26)16-2-1-3-17(14-16)21(27)28/h1-9,14,27-28H,10-13H2/b9-6+

>  <InChI Key>
IILLKBXSLNSZHT-RMKNXTFCSA-N

