
 CHEMBL2064654

 63 68  0  0  0  0  0  0  0  0999 V2000
    4.0667    5.0082   -3.9284 C   0  0  0  0  0
    5.0280    4.6332   -2.9218 N   0  0  0  0  0
    5.6070    3.3919   -2.8848 C   0  0  0  0  0
    5.3945    2.4743   -3.6614 O   0  0  0  0  0
    6.6434    3.2475   -1.8276 C   0  0  0  0  0
    6.2331    3.3550   -0.3682 C   0  0  0  0  0
    6.6343    2.0188   -0.9326 C   0  0  0  0  0
    8.0372    1.4398   -0.8642 C   0  0  0  0  0
    8.7892    2.1267   -2.0352 C   0  0  0  0  0
    8.0747    3.4774   -2.2622 C   0  0  0  0  0
    8.6928    4.4949   -1.4713 O   0  0  0  0  0
   10.1893    2.2795   -1.8423 O   0  0  0  0  0
    8.6089    1.5135    0.4697 N   0  0  0  0  0
    9.2040    2.5843    1.0838 C   0  0  0  0  0
    9.5087    2.3417    2.3411 N   0  0  0  0  0
    9.1341    1.0334    2.5426 C   0  0  0  0  0
    8.6021    0.4875    1.3843 C   0  0  0  0  0
    8.1778   -0.7763    1.2083 N   0  0  0  0  0
    8.3453   -1.4931    2.3382 C   0  0  0  0  0
    8.8207   -1.0907    3.5351 N   0  0  0  0  0
    9.2135    0.1991    3.6751 C   0  0  0  0  0
    9.6849    0.6722    4.9035 N   0  0  0  0  0
   10.3326   -0.3253    5.7300 C   0  0  0  0  0
   10.8234    0.3261    7.0015 C   0  0  0  0  0
    9.9743    0.4345    8.1139 C   0  0  0  0  0
   10.4285    1.0365    9.2866 C   0  0  0  0  0
   11.7224    1.5475    9.3635 C   0  0  0  0  0
   12.5673    1.4622    8.2569 C   0  0  0  0  0
   12.1194    0.8579    7.0803 C   0  0  0  0  0
    9.3852    1.1463   10.6511 Cl  0  0  0  0  0
    8.1343   -2.9005    2.2268 C   0  0  0  0  0
    8.0705   -4.0954    2.1562 C   0  0  0  0  0
    8.1084   -5.5236    2.0814 C   0  0  0  0  0
    7.2631   -6.2987    2.8804 C   0  0  0  0  0
    7.3369   -7.6918    2.8190 C   0  0  0  0  0
    8.2541   -8.2942    1.9637 C   0  0  0  0  0
    9.0997   -7.5316    1.1661 C   0  0  0  0  0
    9.0272   -6.1400    1.2250 C   0  0  0  0  0
    8.3270   -9.6303    1.9098 F   0  0  0  0  0
    3.0934    5.1245   -3.4463 H   0  0  0  0  0
    4.0015    4.2614   -4.7232 H   0  0  0  0  0
    4.3760    5.9681   -4.3503 H   0  0  0  0  0
    5.2417    5.2986   -2.1911 H   0  0  0  0  0
    5.1811    3.4854   -0.1285 H   0  0  0  0  0
    6.8830    3.8687    0.3283 H   0  0  0  0  0
    5.8703    1.2647   -1.0833 H   0  0  0  0  0
    7.9876    0.3708   -1.1103 H   0  0  0  0  0
    8.6372    1.5121   -2.9325 H   0  0  0  0  0
    8.1621    3.7792   -3.3117 H   0  0  0  0  0
    8.2364    5.3304   -1.6774 H   0  0  0  0  0
   10.3301    3.2132   -1.5854 H   0  0  0  0  0
    9.3826    3.5274    0.5889 H   0  0  0  0  0
   10.2003    1.5403    4.7737 H   0  0  0  0  0
   11.1806   -0.7836    5.2047 H   0  0  0  0  0
    9.6398   -1.1346    5.9950 H   0  0  0  0  0
    8.9585    0.0488    8.0589 H   0  0  0  0  0
   12.0757    2.0156   10.2781 H   0  0  0  0  0
   13.5748    1.8671    8.3105 H   0  0  0  0  0
   12.7875    0.8017    6.2231 H   0  0  0  0  0
    6.5534   -5.8262    3.5554 H   0  0  0  0  0
    6.6911   -8.3094    3.4345 H   0  0  0  0  0
    9.8107   -8.0219    0.5096 H   0  0  0  0  0
    9.6933   -5.5397    0.6093 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 11 50  1  0  0  0
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 29 59  1  0  0  0
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 32 33  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 35 36  2  0  0  0
 35 61  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 62  1  0  0  0
 38 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2064654

>  <PubChem CID>
57523715

>  <Formula>
C28H24ClFN6O3

>  <Molecular Weight>
546.987000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-[2-(4-fluorophenyl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#CC6=CC=C(C=C6)F

>  <Isomeric SMILES>
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#CC6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C28H24ClFN6O3/c1-31-27(39)28-12-19(28)22(23(37)24(28)38)36-14-33-21-25(32-13-16-3-2-4-17(29)11-16)34-20(35-26(21)36)10-7-15-5-8-18(30)9-6-15/h2-6,8-9,11,14,19,22-24,37-38H,12-13H2,1H3,(H,31,39)(H,32,34,35)/t19-,22-,23+,24+,28+/m1/s1

>  <InChI Key>
NEGGKGPBEVRNGQ-WANRRHMFSA-N

