
 CHEMBL3609014

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.5419   -6.3140   -5.8669 B   0  0  0  0  0
    0.6367   -5.9507   -4.6286 C   0  0  0  0  0
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   -6.8148   -2.2053    0.8635 C   0  0  0  0  0
   -6.1384   -3.4212    0.9581 C   0  0  0  0  0
   -5.1532   -3.7202    0.0717 N   0  0  0  0  0
   -4.1767   -5.7072   -1.7323 C   0  0  0  0  0
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   -6.4360   -6.3841   -2.1103 C   0  0  0  0  0
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   -8.4089   -8.3319   -1.8753 O   0  0  0  0  0
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   -9.4262  -11.7968    1.8124 C   0  0  0  0  0
   -8.3925  -10.9602    1.3831 C   0  0  0  0  0
  -11.5087  -12.8734    1.3905 F   0  0  0  0  0
    0.9618   -6.3894   -7.2072 O   0  0  0  0  0
    2.9800   -6.5131   -5.6943 O   0  0  0  0  0
   -1.2060   -5.8346   -5.7587 H   0  0  0  0  0
    0.8333   -5.3463   -1.2883 H   0  0  0  0  0
    2.2604   -5.9713   -3.1962 H   0  0  0  0  0
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   -1.7468   -5.4549   -0.4249 H   0  0  0  0  0
   -4.1513   -3.2054   -2.9609 H   0  0  0  0  0
   -2.9087   -2.5080   -1.8790 H   0  0  0  0  0
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   -7.4191   -6.1149   -2.4741 H   0  0  0  0  0
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    0.6949   -7.3368   -7.3130 H   0  0  0  0  0
    3.0788   -7.4805   -5.5053 H   0  0  0  0  0
  1 34  1  0  0  0
  1 33  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 35  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 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3609014

>  <PubChem CID>
122187264

>  <Formula>
C24H21BFN5O3

>  <Molecular Weight>
457.272000

>  <IUPAC Name>
[6-[[[5-[(4-fluorophenyl)carbamoyl]pyridin-2-yl]-(pyridin-2-ylmethyl)amino]methyl]pyridin-3-yl]boronic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
B(C1=CN=C(C=C1)CN(CC2=CC=CC=N2)C3=NC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)(O)O

>  <Isomeric SMILES>
B(C1=CN=C(C=C1)CN(CC2=CC=CC=N2)C3=NC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)(O)O

>  <InChI Std. ID>
InChI=1S/C24H21BFN5O3/c26-19-6-9-20(10-7-19)30-24(32)17-4-11-23(29-13-17)31(15-21-3-1-2-12-27-21)16-22-8-5-18(14-28-22)25(33)34/h1-14,33-34H,15-16H2,(H,30,32)

>  <InChI Key>
CFKXCSKSSUHXBL-UHFFFAOYSA-N

