
 CHEMBL1951014

 61 63  0  0  0  0  0  0  0  0999 V2000
    1.0325   -0.1809    1.6600 C   0  0  0  0  0
    2.2717    0.1206    0.8753 C   0  0  0  0  0
    2.5575    1.3948    0.3881 C   0  0  0  0  0
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    3.9097   -3.4836    3.5903 C   0  0  0  0  0
    3.5216   -4.8462    3.2561 N   0  0  0  0  0
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    3.6897   -4.4368    0.8359 C   0  0  0  0  0
    3.4975   -5.8096    4.2536 C   0  0  0  0  0
    3.8596   -5.6100    5.4075 O   0  0  0  0  0
    3.0421   -7.0112    3.8049 O   0  0  0  0  0
    2.9934   -8.0850    4.7641 C   0  0  0  0  0
    2.0093   -9.1176    4.2246 C   0  0  0  0  0
    4.3767   -8.7063    4.9285 C   0  0  0  0  0
    1.6747    2.4560    0.6614 N   0  0  0  0  0
    1.9187    3.8296    0.5942 C   0  0  0  0  0
    0.8623    4.6100    0.2735 N   0  0  0  0  0
    1.0083    5.9676    0.2529 C   0  0  0  0  0
    2.2104    6.5742    0.6044 C   0  0  0  0  0
    3.2973    5.7651    0.9367 C   0  0  0  0  0
    3.1464    4.3820    0.9332 C   0  0  0  0  0
    2.4279    8.3322    0.6590 S   0  0  0  0  0
    3.8563    8.5949    0.6546 O   0  0  0  0  0
    1.5749    8.9415   -0.3386 O   0  0  0  0  0
    1.8169    8.7732    2.2662 C   0  0  0  0  0
   -0.2173    6.7154   -0.1804 C   0  0  0  0  0
    1.1658   -1.0473    2.3156 H   0  0  0  0  0
    0.1986   -0.3818    0.9807 H   0  0  0  0  0
    0.7632    0.6545    2.3149 H   0  0  0  0  0
    5.3686    0.8217   -1.1689 H   0  0  0  0  0
    4.8655   -2.7507    0.3362 H   0  0  0  0  0
    4.9530   -1.8125    2.7357 H   0  0  0  0  0
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    2.9897   -2.9059    3.7379 H   0  0  0  0  0
    2.6574   -6.0744    1.7604 H   0  0  0  0  0
    1.8839   -4.5167    2.0364 H   0  0  0  0  0
    4.5871   -5.0549    0.7041 H   0  0  0  0  0
    3.1121   -4.4880   -0.0942 H   0  0  0  0  0
    2.6191   -7.7172    5.7271 H   0  0  0  0  0
    2.3265   -9.4876    3.2431 H   0  0  0  0  0
    1.0211   -8.6667    4.0856 H   0  0  0  0  0
    1.9119   -9.9691    4.9050 H   0  0  0  0  0
    4.7742   -9.0390    3.9634 H   0  0  0  0  0
    4.3464   -9.5630    5.6095 H   0  0  0  0  0
    5.0906   -7.9788    5.3273 H   0  0  0  0  0
    0.7307    2.2798    0.3390 H   0  0  0  0  0
    4.2612    6.1920    1.2051 H   0  0  0  0  0
    3.9827    3.7487    1.2109 H   0  0  0  0  0
    0.7600    8.5135    2.3379 H   0  0  0  0  0
    1.9415    9.8513    2.3898 H   0  0  0  0  0
    2.3976    8.2453    3.0260 H   0  0  0  0  0
   -1.0651    6.0306   -0.2949 H   0  0  0  0  0
   -0.0538    7.1893   -1.1527 H   0  0  0  0  0
   -0.5074    7.4639    0.5616 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951014

>  <PubChem CID>
57401105

>  <Formula>
C21H29N5O5S

>  <Molecular Weight>
463.553000

>  <IUPAC Name>
propan-2-yl 4-[5-methyl-6-[(6-methyl-5-methylsulfonylpyridin-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(N=CN=C1OC2CCN(CC2)C(=O)OC(C)C)NC3=NC(=C(C=C3)S(=O)(=O)C)C

>  <Isomeric SMILES>
CC1=C(N=CN=C1OC2CCN(CC2)C(=O)OC(C)C)NC3=NC(=C(C=C3)S(=O)(=O)C)C

>  <InChI Std. ID>
InChI=1S/C21H29N5O5S/c1-13(2)30-21(27)26-10-8-16(9-11-26)31-20-14(3)19(22-12-23-20)25-18-7-6-17(15(4)24-18)32(5,28)29/h6-7,12-13,16H,8-11H2,1-5H3,(H,22,23,24,25)

>  <InChI Key>
VSAANDHHKMNLAM-UHFFFAOYSA-N

