
 CHEMBL3982536

 59 62  0  0  0  0  0  0  0  0999 V2000
    7.1544    4.6382   -4.1666 C   0  0  0  0  0
    8.3839    5.0316   -3.3712 C   0  0  0  0  0
    7.9678    5.4195   -2.0565 O   0  0  0  0  0
    7.9071    4.4239   -1.1336 C   0  0  0  0  0
    8.2820    3.2745   -1.3268 O   0  0  0  0  0
    7.3470    4.8581    0.0362 N   0  0  0  0  0
    7.3516    4.0866    1.2578 C   0  0  0  0  0
    8.1560    5.0077    2.1851 C   0  0  0  0  0
    7.9328    6.4290    1.6215 C   0  0  0  0  0
    7.0291    6.2240    0.3985 C   0  0  0  0  0
    5.5278    6.2610    0.7367 C   0  0  0  0  0
    5.1326    5.2509    1.8373 C   0  0  0  0  0
    5.8864    3.9090    1.6984 C   0  0  0  0  0
    5.4657    5.8540    3.0970 O   0  0  0  0  0
    4.7315    5.4677    4.1907 C   0  0  0  0  0
    3.5037    4.9522    3.9946 N   0  0  0  0  0
    2.8152    4.6578    5.1005 C   0  0  0  0  0
    3.2453    4.8359    6.3588 N   0  0  0  0  0
    4.4881    5.3401    6.5397 C   0  0  0  0  0
    5.2553    5.6695    5.4455 C   0  0  0  0  0
    6.5738    6.1883    5.6104 N   0  0  0  0  0
    7.3999    5.4397    6.1543 O   0  0  0  0  0
    6.7941    7.3422    5.2268 O   0  0  0  0  0
    4.9491    5.5579    7.8593 N   0  0  0  0  0
    4.1480    5.5931    9.0223 C   0  0  0  0  0
    4.6298    5.0548   10.2274 C   0  0  0  0  0
    3.8616    5.0547   11.3860 C   0  0  0  0  0
    2.5908    5.6292   11.3520 C   0  0  0  0  0
    2.0932    6.1961   10.1780 C   0  0  0  0  0
    2.8781    6.1863    9.0241 C   0  0  0  0  0
    1.5568    5.5667   12.7907 S   0  0  0  0  0
    0.1792    5.6291   12.3403 O   0  0  0  0  0
    2.0224    4.4671   13.6131 O   0  0  0  0  0
    1.9313    7.0832   13.6324 C   0  0  0  0  0
    5.8552    4.5023   10.2528 F   0  0  0  0  0
    7.4216    4.3530   -5.1868 H   0  0  0  0  0
    6.4447    5.4697   -4.2025 H   0  0  0  0  0
    6.6336    3.8001   -3.6884 H   0  0  0  0  0
    8.8637    5.9020   -3.8303 H   0  0  0  0  0
    9.1272    4.2271   -3.3468 H   0  0  0  0  0
    7.8332    3.1120    1.1358 H   0  0  0  0  0
    9.2237    4.7674    2.1109 H   0  0  0  0  0
    7.8791    4.9109    3.2376 H   0  0  0  0  0
    7.5191    7.1268    2.3534 H   0  0  0  0  0
    8.9005    6.8355    1.3024 H   0  0  0  0  0
    7.2540    6.9428   -0.3938 H   0  0  0  0  0
    5.2439    7.2756    1.0371 H   0  0  0  0  0
    4.9650    6.0148   -0.1735 H   0  0  0  0  0
    4.0517    5.0887    1.7520 H   0  0  0  0  0
    5.8560    3.3505    2.6405 H   0  0  0  0  0
    5.3702    3.3046    0.9407 H   0  0  0  0  0
    1.8204    4.2436    4.9747 H   0  0  0  0  0
    5.8418    5.0892    8.0309 H   0  0  0  0  0
    4.2574    4.5926   12.2860 H   0  0  0  0  0
    1.0962    6.6311   10.1396 H   0  0  0  0  0
    2.4820    6.6371    8.1158 H   0  0  0  0  0
    2.9955    7.1050   13.8690 H   0  0  0  0  0
    1.3444    7.1120   14.5534 H   0  0  0  0  0
    1.6570    7.9238   12.9909 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
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 12 14  1  0  0  0
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 13 50  1  0  0  0
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 15 20  1  0  0  0
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 31 32  2  0  0  0
 34 57  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
M  CHG  2  21   1  23  -1
M  END

>  <Chemical Name>
CHEMBL3982536

>  <PubChem CID>
134156958

>  <Formula>
C21H24FN5O7S

>  <Molecular Weight>
509.509000

>  <IUPAC Name>
ethyl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCOC(=O)N1C2CCC1CC(C2)OC3=NC=NC(=C3[N+](=O)[O-])NC4=C(C=C(C=C4)S(=O)(=O)C)F

>  <Isomeric SMILES>
CCOC(=O)N1[C@@H]2CC[C@@H]1CC(C2)OC3=NC=NC(=C3[N+](=O)[O-])NC4=C(C=C(C=C4)S(=O)(=O)C)F

>  <InChI Std. ID>
InChI=1S/C21H24FN5O7S/c1-3-33-21(28)26-12-4-5-13(26)9-14(8-12)34-20-18(27(29)30)19(23-11-24-20)25-17-7-6-15(10-16(17)22)35(2,31)32/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,23,24,25)/t12-,13-/m1/s1

>  <InChI Key>
BMXINKWPXAYFRZ-CHWSQXEVSA-N

