
 CHEMBL2086672

 62 64  0  0  0  0  0  0  0  0999 V2000
    1.0755   -0.6614    0.4119 C   0  0  0  0  0
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    3.8444    1.7167   -0.0424 C   0  0  0  0  0
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    5.3925    3.3791   -0.4468 C   0  0  0  0  0
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    4.3860    1.4890    1.1666 N   0  0  0  0  0
    6.9998    4.0833    1.0944 O   0  0  0  0  0
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    8.1623    5.3623    2.7156 C   0  0  0  0  0
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    8.0384    7.7841    2.8828 C   0  0  0  0  0
    7.4229    6.5547    2.6461 C   0  0  0  0  0
   10.2003    9.3928    3.4193 S   0  0  0  0  0
   11.6117    9.1959    3.1551 O   0  0  0  0  0
    9.4328   10.3736    2.6769 O   0  0  0  0  0
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    1.6130   -1.9313   -3.6589 O   0  0  0  0  0
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    0.9223   -4.1537   -4.4826 C   0  0  0  0  0
   -0.7751   -2.5023   -3.5568 C   0  0  0  0  0
    0.5700    0.1165    0.9940 H   0  0  0  0  0
    0.9524   -1.6122    0.9421 H   0  0  0  0  0
    0.5550   -0.7421   -0.5458 H   0  0  0  0  0
    2.9527   -0.3068    1.2810 H   0  0  0  0  0
    3.1444   -2.4120   -0.0962 H   0  0  0  0  0
    4.4203   -1.2418   -0.4403 H   0  0  0  0  0
    4.3400    0.1144   -2.4966 H   0  0  0  0  0
    3.0264   -0.1154   -3.6530 H   0  0  0  0  0
    2.6006    1.9736   -2.3409 H   0  0  0  0  0
    1.3716    0.7832   -2.0240 H   0  0  0  0  0
    5.7485    4.1209   -1.1572 H   0  0  0  0  0
    5.8083    1.9930    2.5378 H   0  0  0  0  0
    8.1944    3.2055    2.5291 H   0  0  0  0  0
    6.6907    3.9234    3.1726 H   0  0  0  0  0
   11.2093    6.6618    3.5088 H   0  0  0  0  0
    7.4574    8.7005    2.7918 H   0  0  0  0  0
    6.3668    6.5276    2.3810 H   0  0  0  0  0
    8.9382    9.7764    5.3843 H   0  0  0  0  0
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   -1.0145   -1.4396   -3.4341 H   0  0  0  0  0
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  1 34  1  0  0  0
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  2  3  1  0  0  0
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  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
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  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
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  8  9  2  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2086672

>  <PubChem CID>
51029965

>  <Formula>
C22H29FN4O5S

>  <Molecular Weight>
480.555000

>  <IUPAC Name>
tert-butyl (3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)S(=O)(=O)C)F)C(=O)OC(C)(C)C

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)S(=O)(=O)C)F)C(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C22H29FN4O5S/c1-15-13-26(21(28)32-22(2,3)4)8-9-27(15)20-24-11-17(12-25-20)31-14-16-6-7-18(10-19(16)23)33(5,29)30/h6-7,10-12,15H,8-9,13-14H2,1-5H3/t15-/m1/s1

>  <InChI Key>
KGJGWMONADZJGW-OAHLLOKOSA-N

