
 CHEMBL1773287

 62 65  0  0  0  0  0  0  0  0999 V2000
    4.9754   -1.3724    0.1403 C   0  0  0  0  0
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    5.7334    3.1191   -1.5528 C   0  0  0  0  0
    5.7510    4.5782   -2.0019 C   0  0  0  0  0
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    7.0296    5.5263   -0.0291 C   0  0  0  0  0
    7.1218    6.5622    1.0596 C   0  0  0  0  0
    7.2967    6.2729    2.4182 C   0  0  0  0  0
    7.3851    5.1335    3.2320 C   0  0  0  0  0
    7.5303    5.4272    4.5225 N   0  0  0  0  0
    7.6062    6.7877    4.5635 N   0  0  0  0  0
    7.4278    7.3390    3.2949 C   0  0  0  0  0
    7.3571    8.6448    2.9575 N   0  0  0  0  0
    7.1608    8.8181    1.6416 C   0  0  0  0  0
    7.0546    7.8705    0.6913 N   0  0  0  0  0
    7.8854    7.4614    5.7837 C   0  0  0  0  0
    7.6121    6.8431    7.0107 C   0  0  0  0  0
    7.8954    7.4832    8.2158 C   0  0  0  0  0
    8.4686    8.7535    8.1973 C   0  0  0  0  0
    8.7729    9.3797    6.9869 C   0  0  0  0  0
    8.4683    8.7400    5.7809 C   0  0  0  0  0
    8.8685    9.5590    9.7284 S   0  0  0  0  0
    8.9488    8.5348   10.7514 O   0  0  0  0  0
    9.9880   10.4439    9.4702 O   0  0  0  0  0
    7.4372   10.5546   10.0531 C   0  0  0  0  0
    7.0099    5.6482    7.0827 F   0  0  0  0  0
    4.3671   -1.0205    0.9785 H   0  0  0  0  0
    6.0101   -1.0873    0.3619 H   0  0  0  0  0
    4.9103   -2.4659    0.1287 H   0  0  0  0  0
    6.4348   -1.1783   -2.1600 H   0  0  0  0  0
    5.1104   -0.9533   -3.2892 H   0  0  0  0  0
    5.2396   -2.4751   -2.3789 H   0  0  0  0  0
    2.3946   -0.7043   -0.6773 H   0  0  0  0  0
    2.8620   -2.1350   -1.6002 H   0  0  0  0  0
    2.7192   -0.5510   -2.3967 H   0  0  0  0  0
    5.6304    2.4830   -2.4385 H   0  0  0  0  0
    6.6784    2.8440   -1.0709 H   0  0  0  0  0
    6.6355    4.7632   -2.6226 H   0  0  0  0  0
    4.8769    4.7593   -2.6414 H   0  0  0  0  0
    5.5765    6.5706   -1.2319 H   0  0  0  0  0
    4.3950    5.8960    0.8934 H   0  0  0  0  0
    3.5728    5.4305   -0.5847 H   0  0  0  0  0
    5.1913    3.5923    1.2414 H   0  0  0  0  0
    3.4574    3.5752    0.9464 H   0  0  0  0  0
    7.8645    5.7087   -0.7183 H   0  0  0  0  0
    7.2046    4.5340    0.3990 H   0  0  0  0  0
    7.3330    4.0908    2.9433 H   0  0  0  0  0
    7.0787    9.8460    1.2999 H   0  0  0  0  0
    7.6640    6.9755    9.1486 H   0  0  0  0  0
    9.2601   10.3537    6.9685 H   0  0  0  0  0
    8.7441    9.2418    4.8564 H   0  0  0  0  0
    7.3144   11.2770    9.2440 H   0  0  0  0  0
    7.5972   11.0792   10.9975 H   0  0  0  0  0
    6.5621    9.9067   10.1321 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  5  1  0  0  0
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  3 38  1  0  0  0
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  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
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  9 44  1  0  0  0
  9 45  1  0  0  0
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 33 60  1  0  0  0
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 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773287

>  <PubChem CID>
54581118

>  <Formula>
C23H28FN5O4S

>  <Molecular Weight>
489.566000

>  <IUPAC Name>
tert-butyl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]piperidine-1-carboxylate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CC2=C3C=NN(C3=NC=N2)C4=C(C=C(C=C4)S(=O)(=O)C)F

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CC2=C3C=NN(C3=NC=N2)C4=C(C=C(C=C4)S(=O)(=O)C)F

>  <InChI Std. ID>
InChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)28-9-7-15(8-10-28)11-19-17-13-27-29(21(17)26-14-25-19)20-6-5-16(12-18(20)24)34(4,31)32/h5-6,12-15H,7-11H2,1-4H3

>  <InChI Key>
DUQSZAYMEFJTSL-UHFFFAOYSA-N

