
 CHEMBL2382408

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.4213   -0.6617    0.1264 C   0  0  0  0  0
    3.2751   -0.2591   -1.0809 C   0  0  0  0  0
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    4.7525    2.8488    0.1042 N   0  0  0  0  0
    5.4813    3.3615    1.2797 C   0  0  0  0  0
    5.6541    4.9023    1.2932 C   0  0  0  0  0
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    3.7425    3.7304   -0.5103 C   0  0  0  0  0
    4.3294    5.4758    1.0499 N   0  0  0  0  0
    3.9917    6.6791    1.6104 C   0  0  0  0  0
    3.0824    7.4383    0.9802 N   0  0  0  0  0
    2.6463    8.5471    1.6069 C   0  0  0  0  0
    3.0610    8.9346    2.8573 C   0  0  0  0  0
    4.0280    8.1232    3.4017 C   0  0  0  0  0
    4.5045    7.0076    2.8063 N   0  0  0  0  0
    2.6216    9.9957    3.5837 O   0  0  0  0  0
    1.4042   10.5834    3.1216 C   0  0  0  0  0
    0.8637   11.4881    4.1985 C   0  0  0  0  0
   -0.2829   11.1229    4.9213 C   0  0  0  0  0
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   -0.1550   13.1759    6.1738 C   0  0  0  0  0
    0.9855   13.5571    5.4617 C   0  0  0  0  0
    1.4981   12.7062    4.4822 C   0  0  0  0  0
   -0.7993   14.2647    7.4184 S   0  0  0  0  0
   -0.9203   15.5756    6.8107 O   0  0  0  0  0
   -1.9443   13.6143    8.0280 O   0  0  0  0  0
    0.4906   14.3257    8.6347 C   0  0  0  0  0
    1.5941    0.0437    0.2687 H   0  0  0  0  0
    3.0010   -0.6479    1.0548 H   0  0  0  0  0
    2.0029   -1.6661    0.0043 H   0  0  0  0  0
    5.0041   -1.4141   -0.3887 H   0  0  0  0  0
    5.1461   -0.8263   -2.0423 H   0  0  0  0  0
    4.0841   -2.2028   -1.6603 H   0  0  0  0  0
    1.5483    0.4345   -2.2223 H   0  0  0  0  0
    1.9894   -1.2547   -2.5528 H   0  0  0  0  0
    2.9564    0.0850   -3.2100 H   0  0  0  0  0
    6.4581    2.8649    1.3271 H   0  0  0  0  0
    4.9118    3.0543    2.1662 H   0  0  0  0  0
    6.1298    5.2052    2.2322 H   0  0  0  0  0
    6.9389    6.3376    0.2858 H   0  0  0  0  0
    7.2395    4.6731   -0.2280 H   0  0  0  0  0
    5.4133    6.6320   -1.3486 H   0  0  0  0  0
    5.6108    4.9710   -1.9201 H   0  0  0  0  0
    3.2378    5.8135   -0.7988 H   0  0  0  0  0
    2.7885    3.5140   -0.0115 H   0  0  0  0  0
    3.6328    3.4648   -1.5678 H   0  0  0  0  0
    1.9182    9.1058    1.0304 H   0  0  0  0  0
    4.4495    8.3357    4.3802 H   0  0  0  0  0
    0.6566    9.8122    2.8937 H   0  0  0  0  0
    1.5908   11.1729    2.2152 H   0  0  0  0  0
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   -1.6940   11.6740    6.4480 H   0  0  0  0  0
    1.4718   14.5104    5.6509 H   0  0  0  0  0
    2.3911   12.9983    3.9324 H   0  0  0  0  0
    0.6859   13.3152    8.9984 H   0  0  0  0  0
    0.1489   14.9579    9.4570 H   0  0  0  0  0
    1.3876   14.7584    8.1883 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
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 33 61  1  0  0  0
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 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2382408

>  <PubChem CID>
73354930

>  <Formula>
C23H30N4O5S

>  <Molecular Weight>
474.576000

>  <IUPAC Name>
tert-butyl 8-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CC2CCC(C1)N2C3=NC=C(C=N3)OCC4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CC2CCC(C1)N2C3=NC=C(C=N3)OCC4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C23H30N4O5S/c1-23(2,3)32-22(28)26-13-17-7-8-18(14-26)27(17)21-24-11-19(12-25-21)31-15-16-5-9-20(10-6-16)33(4,29)30/h5-6,9-12,17-18H,7-8,13-15H2,1-4H3

>  <InChI Key>
BJEUXFJYQJIXBY-UHFFFAOYSA-N

