
 CHEMBL1951022

 61 63  0  0  0  0  0  0  0  0999 V2000
    1.0489   -0.0602    1.6011 C   0  0  0  0  0
    2.3074    0.1937    0.8321 C   0  0  0  0  0
    2.5908    1.4299    0.2494 C   0  0  0  0  0
    3.7176    1.6538   -0.4502 N   0  0  0  0  0
    4.5560    0.6294   -0.5944 C   0  0  0  0  0
    4.3755   -0.5935   -0.1027 N   0  0  0  0  0
    3.2617   -0.7885    0.6214 C   0  0  0  0  0
    3.0607   -2.0420    1.1928 O   0  0  0  0  0
    4.1438   -2.9660    0.9632 C   0  0  0  0  0
    4.3127   -3.9021    2.1669 C   0  0  0  0  0
    3.3501   -5.0818    2.2057 C   0  0  0  0  0
    3.1501   -5.6997    0.9063 N   0  0  0  0  0
    2.8306   -4.7955   -0.1869 C   0  0  0  0  0
    3.9061   -3.7326   -0.3381 C   0  0  0  0  0
    2.7810   -7.0382    0.8703 C   0  0  0  0  0
    3.0708   -7.8609    1.7250 O   0  0  0  0  0
    2.0163   -7.3083   -0.2220 O   0  0  0  0  0
    1.4913   -8.6361   -0.3683 C   0  0  0  0  0
    0.1436   -8.4978   -1.0681 C   0  0  0  0  0
    2.4630   -9.4370   -1.2211 C   0  0  0  0  0
    1.6506    2.4839    0.3611 N   0  0  0  0  0
    1.9033    3.8701    0.2123 C   0  0  0  0  0
    0.8973    4.7716   -0.1941 C   0  0  0  0  0
    1.0794    6.1167   -0.2737 N   0  0  0  0  0
    2.2994    6.5828    0.0907 C   0  0  0  0  0
    3.3478    5.8033    0.5359 C   0  0  0  0  0
    3.1315    4.4304    0.6037 C   0  0  0  0  0
    2.4987    8.3451   -0.0240 S   0  0  0  0  0
    2.6535    8.8499    1.3233 O   0  0  0  0  0
    3.5205    8.5939   -1.0347 O   0  0  0  0  0
    0.9587    8.9492   -0.6604 C   0  0  0  0  0
   -0.4719    4.2885   -0.5806 C   0  0  0  0  0
    1.1768   -0.8553    2.3421 H   0  0  0  0  0
    0.2419   -0.3440    0.9178 H   0  0  0  0  0
    0.7373    0.8291    2.1602 H   0  0  0  0  0
    5.4632    0.8068   -1.1616 H   0  0  0  0  0
    5.1001   -2.4323    0.9028 H   0  0  0  0  0
    4.2194   -3.3359    3.1013 H   0  0  0  0  0
    5.3329   -4.3058    2.1350 H   0  0  0  0  0
    3.7117   -5.8237    2.9278 H   0  0  0  0  0
    2.3653   -4.7534    2.5569 H   0  0  0  0  0
    2.7620   -5.3462   -1.1323 H   0  0  0  0  0
    1.8462   -4.3570    0.0123 H   0  0  0  0  0
    4.8440   -4.2152   -0.6392 H   0  0  0  0  0
    3.6114   -3.0541   -1.1468 H   0  0  0  0  0
    1.3370   -9.1182    0.6045 H   0  0  0  0  0
    0.2462   -7.9503   -2.0123 H   0  0  0  0  0
   -0.5509   -7.9197   -0.4480 H   0  0  0  0  0
   -0.3051   -9.4742   -1.2746 H   0  0  0  0  0
    2.6834   -8.9075   -2.1555 H   0  0  0  0  0
    2.0643  -10.4263   -1.4617 H   0  0  0  0  0
    3.4175   -9.5611   -0.6996 H   0  0  0  0  0
    0.7931    2.1873   -0.0915 H   0  0  0  0  0
    4.2961    6.2406    0.8281 H   0  0  0  0  0
    3.9329    3.7958    0.9749 H   0  0  0  0  0
    0.7790    8.5159   -1.6461 H   0  0  0  0  0
    1.0329   10.0356   -0.7461 H   0  0  0  0  0
    0.1574    8.6917    0.0350 H   0  0  0  0  0
   -0.4073    3.6103   -1.4371 H   0  0  0  0  0
   -1.1155    5.1272   -0.8653 H   0  0  0  0  0
   -0.9446    3.7728    0.2610 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
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
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 19 47  1  0  0  0
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 20 50  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 32  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 55  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951022

>  <PubChem CID>
23649212

>  <Formula>
C21H29N5O5S

>  <Molecular Weight>
463.553000

>  <IUPAC Name>
propan-2-yl 4-[5-methyl-6-[(2-methyl-6-methylsulfonylpyridin-3-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=C(N=C(C=C3)S(=O)(=O)C)C

>  <Isomeric SMILES>
CC1=C(N=CN=C1OC2CCN(CC2)C(=O)OC(C)C)NC3=C(N=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)25-17-6-7-18(24-15(17)4)32(5,28)29/h6-7,12-13,16H,8-11H2,1-5H3,(H,22,23,25)

>  <InChI Key>
BTVNNMSDLVBWRW-UHFFFAOYSA-N

