
 CHEMBL2322841

 66 69  0  0  0  0  0  0  0  0999 V2000
    3.9201   -0.7976   -4.1763 C   0  0  0  0  0
    3.7947    0.7261   -4.2249 C   0  0  0  0  0
    4.2236    1.2256   -5.6137 C   0  0  0  0  0
    2.3525    1.1843   -3.9783 C   0  0  0  0  0
    4.7622    1.3063   -3.3111 O   0  0  0  0  0
    4.5724    1.3077   -1.9690 C   0  0  0  0  0
    3.5575    0.9341   -1.3995 O   0  0  0  0  0
    5.6734    1.8189   -1.3155 N   0  0  0  0  0
    5.7303    1.9344    0.1257 C   0  0  0  0  0
    6.6841    0.8048    0.5265 C   0  0  0  0  0
    7.5075    0.5228   -0.7391 C   0  0  0  0  0
    7.0304    1.5704   -1.7542 C   0  0  0  0  0
    7.8222    2.8727   -1.6514 C   0  0  0  0  0
    7.5721    3.6923   -0.3608 C   0  0  0  0  0
    6.3134    3.3142    0.4545 C   0  0  0  0  0
    8.7922    3.6617    0.4677 N   0  0  0  0  0
    9.1028    4.8178    1.2065 C   0  0  0  0  0
    8.2194    5.8325    1.1995 N   0  0  0  0  0
    8.5611    6.9619    1.8344 C   0  0  0  0  0
    9.7163    7.1822    2.4662 N   0  0  0  0  0
   10.6096    6.1746    2.4915 C   0  0  0  0  0
   10.3215    4.9719    1.8592 C   0  0  0  0  0
   11.2768    3.9096    1.8692 N   0  0  0  0  0
   12.4296    4.1792    1.4957 O   0  0  0  0  0
   10.8955    2.7959    2.2632 O   0  0  0  0  0
   11.8280    6.3777    3.1832 N   0  0  0  0  0
   12.0598    7.3462    4.1870 C   0  0  0  0  0
   11.1028    7.6520    5.1728 C   0  0  0  0  0
   11.3438    8.5918    6.1653 C   0  0  0  0  0
   12.5792    9.2288    6.2013 C   0  0  0  0  0
   13.5561    8.9602    5.2428 C   0  0  0  0  0
   13.2965    8.0096    4.2437 C   0  0  0  0  0
   12.8895   10.4290    7.4773 S   0  0  0  0  0
   13.9439   11.2977    7.0074 O   0  0  0  0  0
   11.6099   10.9708    7.8920 O   0  0  0  0  0
   13.5368    9.4461    8.8060 C   0  0  0  0  0
    9.9363    6.9866    5.2172 F   0  0  0  0  0
    3.6509   -1.1864   -3.1880 H   0  0  0  0  0
    4.9566   -1.1070   -4.3576 H   0  0  0  0  0
    3.2795   -1.2790   -4.9208 H   0  0  0  0  0
    5.2673    0.9621   -5.8222 H   0  0  0  0  0
    4.1665    2.3198   -5.6643 H   0  0  0  0  0
    3.5958    0.8112   -6.4080 H   0  0  0  0  0
    1.9160    0.7082   -3.0945 H   0  0  0  0  0
    1.7043    0.9244   -4.8218 H   0  0  0  0  0
    2.3043    2.2671   -3.8206 H   0  0  0  0  0
    4.7481    1.8180    0.5943 H   0  0  0  0  0
    6.1139   -0.0944    0.7912 H   0  0  0  0  0
    7.3116    1.0570    1.3865 H   0  0  0  0  0
    8.5850    0.5496   -0.5585 H   0  0  0  0  0
    7.2566   -0.4811   -1.1032 H   0  0  0  0  0
    7.0872    1.1720   -2.7717 H   0  0  0  0  0
    8.8906    2.6759   -1.7986 H   0  0  0  0  0
    7.5149    3.5028   -2.4975 H   0  0  0  0  0
    7.4309    4.7197   -0.7213 H   0  0  0  0  0
    6.4881    3.4000    1.5341 H   0  0  0  0  0
    5.5401    4.0581    0.2149 H   0  0  0  0  0
    8.9076    2.8141    1.0247 H   0  0  0  0  0
    7.8383    7.7709    1.8284 H   0  0  0  0  0
   12.6273    6.2105    2.5746 H   0  0  0  0  0
   10.5671    8.8009    6.8971 H   0  0  0  0  0
   14.5136    9.4761    5.2561 H   0  0  0  0  0
   14.0678    7.8072    3.5043 H   0  0  0  0  0
   12.7917    8.7043    9.0945 H   0  0  0  0  0
   13.7463   10.1111    9.6477 H   0  0  0  0  0
   14.4599    8.9642    8.4757 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
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 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 37  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
 33 36  1  0  0  0
 33 35  2  0  0  0
 33 34  2  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
M  CHG  2  23   1  25  -1
M  END

>  <Chemical Name>
CHEMBL2322841

>  <PubChem CID>
71719854

>  <Formula>
C23H29FN6O6S

>  <Molecular Weight>
536.579000

>  <IUPAC Name>
tert-butyl (1S,5S)-3-[[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1C2CCC1CC(C2)NC3=NC=NC(=C3[N+](=O)[O-])NC4=C(C=C(C=C4)S(=O)(=O)C)F

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(C2)NC3=NC=NC(=C3[N+](=O)[O-])NC4=C(C=C(C=C4)S(=O)(=O)C)F

>  <InChI Std. ID>
InChI=1S/C23H29FN6O6S/c1-23(2,3)36-22(31)29-14-5-6-15(29)10-13(9-14)27-20-19(30(32)33)21(26-12-25-20)28-18-8-7-16(11-17(18)24)37(4,34)35/h7-8,11-15H,5-6,9-10H2,1-4H3,(H2,25,26,27,28)/t14-,15-/m0/s1

>  <InChI Key>
AJTCMLMKPYAVBB-GJZGRUSLSA-N

