
 CHEMBL2086666

 60 63  0  0  0  0  0  0  0  0999 V2000
    3.7022   -0.5257   -1.7752 C   0  0  0  0  0
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    5.5464    5.0513   -1.0406 N   0  0  0  0  0
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    6.1372    6.0994   -3.0391 N   0  0  0  0  0
    6.4677    7.2274   -3.7064 C   0  0  0  0  0
    6.6208    8.4527   -3.1074 C   0  0  0  0  0
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    6.0724    7.3404   -1.0378 N   0  0  0  0  0
    6.9601    9.6389   -3.6714 O   0  0  0  0  0
    7.1115    9.6987   -5.0923 C   0  0  0  0  0
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    9.5878    9.1939   -4.7041 C   0  0  0  0  0
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    8.7165    9.1750   -6.9591 C   0  0  0  0  0
   12.6893    8.4271   -7.1889 S   0  0  0  0  0
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   13.6380    8.8770   -6.1894 O   0  0  0  0  0
   12.7620    6.6573   -7.2611 C   0  0  0  0  0
    3.9548    0.1129   -2.6293 H   0  0  0  0  0
    2.8059   -0.0961   -1.3182 H   0  0  0  0  0
    3.4325   -1.5186   -2.1521 H   0  0  0  0  0
    3.6347   -1.0424    0.9643 H   0  0  0  0  0
    5.3408   -1.3972    1.1832 H   0  0  0  0  0
    4.3235   -2.4745    0.1983 H   0  0  0  0  0
    6.3523   -0.6985   -2.3895 H   0  0  0  0  0
    5.8336   -2.2949   -1.8057 H   0  0  0  0  0
    6.9436   -1.2897   -0.8466 H   0  0  0  0  0
    4.3598    3.9591    1.9781 H   0  0  0  0  0
    3.5334    4.0459    0.3841 H   0  0  0  0  0
    5.3166    6.0394    0.9101 H   0  0  0  0  0
    6.9201    4.1631    1.8780 H   0  0  0  0  0
    7.7231    4.9257    0.4656 H   0  0  0  0  0
    7.2438    2.3449   -0.0408 H   0  0  0  0  0
    7.2553    4.0381   -1.8912 H   0  0  0  0  0
    5.6789    3.2033   -2.1000 H   0  0  0  0  0
    6.6068    7.0716   -4.7699 H   0  0  0  0  0
    6.5285    9.3431   -1.1590 H   0  0  0  0  0
    6.9426   10.7462   -5.3696 H   0  0  0  0  0
    6.3344    9.1166   -5.6030 H   0  0  0  0  0
    9.4597    9.3364   -3.6324 H   0  0  0  0  0
   11.6965    8.8212   -4.4941 H   0  0  0  0  0
   10.1467    8.8074   -8.5272 H   0  0  0  0  0
    7.8957    9.3036   -7.6633 H   0  0  0  0  0
   12.6260    6.2535   -6.2560 H   0  0  0  0  0
   13.7448    6.3750   -7.6446 H   0  0  0  0  0
   11.9831    6.2953   -7.9346 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
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  3 38  1  0  0  0
  4 39  1  0  0  0
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  4 41  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
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  9 10  1  0  0  0
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  9 43  1  0  0  0
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 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2086666

>  <PubChem CID>
58190395

>  <Formula>
C22H28N4O5S

>  <Molecular Weight>
460.549000

>  <IUPAC Name>
tert-butyl (1S,4S)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CC2CC1CN2C3=NC=C(C=N3)OCC4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C3=NC=C(C=N3)OCC4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H28N4O5S/c1-22(2,3)31-21(27)26-13-16-9-17(26)12-25(16)20-23-10-18(11-24-20)30-14-15-5-7-19(8-6-15)32(4,28)29/h5-8,10-11,16-17H,9,12-14H2,1-4H3/t16-,17-/m0/s1

>  <InChI Key>
HJXNBIOSQIYJTB-IRXDYDNUSA-N

