
 CHEMBL3914281

 66 69  0  0  0  0  0  0  0  0999 V2000
    0.6636    2.8812   -2.0248 C   0  0  0  0  0
    1.2598    1.9913   -0.9319 C   0  0  0  0  0
    0.4260    2.1508    0.3484 C   0  0  0  0  0
    1.2572    0.5089   -1.3308 C   0  0  0  0  0
    2.5936    2.4069   -0.5487 O   0  0  0  0  0
    3.6293    2.2766   -1.4145 C   0  0  0  0  0
    3.5089    2.1118   -2.6219 O   0  0  0  0  0
    4.8523    2.2442   -0.7533 N   0  0  0  0  0
    4.9496    1.9139    0.6603 C   0  0  0  0  0
    5.1504    0.3923    0.6190 C   0  0  0  0  0
    5.7721    0.1294   -0.7691 C   0  0  0  0  0
    5.9419    1.5277   -1.3887 C   0  0  0  0  0
    7.2680    2.2126   -1.0155 C   0  0  0  0  0
    7.4892    2.3857    0.5071 C   0  0  0  0  0
    6.1636    2.6369    1.2549 C   0  0  0  0  0
    8.2694    1.2385    0.9944 N   0  0  0  0  0
    8.8167    1.1854    2.2732 C   0  0  0  0  0
    8.5132    2.1667    3.1374 N   0  0  0  0  0
    9.0368    2.0888    4.3660 C   0  0  0  0  0
    9.8750    1.1418    4.8040 N   0  0  0  0  0
   10.2465    0.1826    3.9359 C   0  0  0  0  0
    9.7049    0.1817    2.6522 C   0  0  0  0  0
   10.0733   -0.8460    1.7143 N   0  0  0  0  0
   11.2697   -1.1726    1.6671 O   0  0  0  0  0
    9.1724   -1.3600    1.0327 O   0  0  0  0  0
   11.0854   -0.8647    4.3793 N   0  0  0  0  0
   11.6296   -1.1839    5.6438 C   0  0  0  0  0
   12.4539   -2.3232    5.7374 C   0  0  0  0  0
   12.9474   -2.7952    6.9494 C   0  0  0  0  0
   12.5966   -2.1254    8.1180 C   0  0  0  0  0
   11.7965   -0.9834    8.0681 C   0  0  0  0  0
   11.3055   -0.5298    6.8364 C   0  0  0  0  0
   13.1709   -2.7464    9.6776 S   0  0  0  0  0
   14.5922   -2.9830    9.5365 O   0  0  0  0  0
   12.6546   -1.8768   10.7151 O   0  0  0  0  0
   12.3515   -4.3131    9.8340 C   0  0  0  0  0
   12.7634   -2.9964    4.6176 F   0  0  0  0  0
    1.1989    2.7845   -2.9736 H   0  0  0  0  0
    0.7165    3.9375   -1.7398 H   0  0  0  0  0
   -0.3845    2.6241   -2.2140 H   0  0  0  0  0
    0.4203    3.1950    0.6821 H   0  0  0  0  0
    0.8595    1.5675    1.1697 H   0  0  0  0  0
   -0.6099    1.8277    0.2031 H   0  0  0  0  0
    1.7707    0.3429   -2.2831 H   0  0  0  0  0
    0.2384    0.1220   -1.4346 H   0  0  0  0  0
    1.7851   -0.0942   -0.5828 H   0  0  0  0  0
    4.0535    2.1859    1.2262 H   0  0  0  0  0
    4.1795   -0.1148    0.6787 H   0  0  0  0  0
    5.7621    0.0165    1.4440 H   0  0  0  0  0
    6.6945   -0.4540   -0.7337 H   0  0  0  0  0
    5.0533   -0.4517   -1.3617 H   0  0  0  0  0
    5.8402    1.4886   -2.4782 H   0  0  0  0  0
    8.1057    1.6705   -1.4722 H   0  0  0  0  0
    7.2606    3.2140   -1.4670 H   0  0  0  0  0
    8.1289    3.2686    0.6410 H   0  0  0  0  0
    6.2302    2.3976    2.3194 H   0  0  0  0  0
    5.9606    3.7159    1.1965 H   0  0  0  0  0
    7.9512    0.3241    0.6771 H   0  0  0  0  0
    8.7471    2.8573    5.0749 H   0  0  0  0  0
   11.6839   -1.2340    3.6323 H   0  0  0  0  0
   13.5861   -3.6729    6.9600 H   0  0  0  0  0
   11.5372   -0.4406    8.9757 H   0  0  0  0  0
   10.6701    0.3496    6.8430 H   0  0  0  0  0
   11.2720   -4.1562    9.7966 H   0  0  0  0  0
   12.6307   -4.7466   10.7968 H   0  0  0  0  0
   12.6763   -4.9725    9.0271 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
 11 12  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 55  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 16 58  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 59  1  0  0  0
 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
 26 60  1  0  0  0
 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>
CHEMBL3914281

>  <PubChem CID>
134142930

>  <Formula>
C23H29FN6O6S

>  <Molecular Weight>
536.579000

>  <IUPAC Name>
tert-butyl (1R,5R)-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-/m1/s1

>  <InChI Key>
AJTCMLMKPYAVBB-HUUCEWRRSA-N

