
 CHEMBL608217

 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.1405   -1.6254    0.0349 B   0  0  0  0  0
   -1.1509   -3.2031    0.0581 C   0  0  0  0  0
    0.0270   -3.9095    0.3507 C   0  0  0  0  0
    0.0336   -5.3236    0.3745 C   0  0  0  0  0
   -1.1710   -6.0049    0.1265 C   0  0  0  0  0
   -2.3406   -5.3009   -0.1704 C   0  0  0  0  0
   -2.3324   -3.9068   -0.2098 C   0  0  0  0  0
    1.2124   -6.0922    0.6593 N   0  0  0  0  0
    2.5577   -5.6296    0.5046 C   0  0  0  0  0
    2.8445   -4.4245   -0.0770 N   0  0  0  0  0
    4.1357   -4.0034   -0.2706 C   0  0  0  0  0
    5.1833   -4.7948    0.1047 N   0  0  0  0  0
    4.9021   -5.9900    0.6729 C   0  0  0  0  0
    3.6393   -6.4229    0.8805 C   0  0  0  0  0
    3.6653   -7.6434    1.4513 N   0  0  0  0  0
    4.9935   -7.9210    1.5777 C   0  0  0  0  0
    5.7703   -6.9138    1.1008 N   0  0  0  0  0
    7.2341   -6.8417    1.0372 C   0  0  0  0  0
    7.7852   -5.6460    1.8232 C   0  0  0  0  0
    9.2124   -6.1072    1.9811 C   0  0  0  0  0
    8.9413   -7.5783    2.3478 C   0  0  0  0  0
    7.8495   -8.0149    1.5533 O   0  0  0  0  0
   10.1586   -8.5032    2.2080 C   0  0  0  0  0
   11.1987   -8.0838    3.0494 O   0  0  0  0  0
    9.9191   -5.9367    0.7667 O   0  0  0  0  0
    7.1557   -5.5782    3.0805 O   0  0  0  0  0
    0.0920   -0.8926    0.3241 O   0  0  0  0  0
   -2.3616   -0.8832   -0.2724 O   0  0  0  0  0
    0.9125   -3.3435    0.5778 H   0  0  0  0  0
   -1.1973   -7.0870    0.1469 H   0  0  0  0  0
   -3.2574   -5.8403   -0.3732 H   0  0  0  0  0
   -3.2499   -3.3787   -0.4412 H   0  0  0  0  0
    1.0835   -7.0869    0.9026 H   0  0  0  0  0
    4.3245   -3.0428   -0.7293 H   0  0  0  0  0
    5.3771   -8.8400    2.0014 H   0  0  0  0  0
    7.5315   -6.7531   -0.0313 H   0  0  0  0  0
    7.6555   -4.6725    1.2984 H   0  0  0  0  0
    9.7806   -5.5665    2.7687 H   0  0  0  0  0
    8.6047   -7.6216    3.4095 H   0  0  0  0  0
   10.5110   -8.5774    1.1550 H   0  0  0  0  0
    9.8647   -9.5318    2.5058 H   0  0  0  0  0
   11.7112   -7.3950    2.5510 H   0  0  0  0  0
    9.7579   -6.7008    0.1569 H   0  0  0  0  0
    7.5192   -4.7736    3.5354 H   0  0  0  0  0
    0.5457   -0.8061   -0.5527 H   0  0  0  0  0
   -2.7702   -0.6973    0.6097 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  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 39  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL608217

>  <PubChem CID>
46876961

>  <Formula>
C16H18BN5O6

>  <Molecular Weight>
387.159000

>  <IUPAC Name>
[3-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]boronic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
B(C1=CC(=CC=C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)(O)O

>  <Isomeric SMILES>
B(C1=CC(=CC=C1)NC2=NC=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O)(O)O

>  <InChI Std. ID>
InChI=1S/C16H18BN5O6/c23-5-10-12(24)13(25)16(28-10)22-7-20-11-14(18-6-19-15(11)22)21-9-3-1-2-8(4-9)17(26)27/h1-4,6-7,10,12-13,16,23-27H,5H2,(H,18,19,21)/t10-,12-,13-,16?/m1/s1

>  <InChI Key>
RZZBKEJIVKIRHK-AARXTDBFSA-N

