
 CHEMBL1951033

 65 67  0  0  0  0  0  0  0  0999 V2000
    1.6374   -0.2149    1.9518 C   0  0  0  0  0
    2.8149   -0.2513    0.9941 C   0  0  0  0  0
    3.6480    0.8776    1.2868 O   0  0  0  0  0
    4.3691    1.2576    0.1855 C   0  0  0  0  0
    4.1099    2.4951   -0.4032 C   0  0  0  0  0
    4.8148    2.9268   -1.4650 N   0  0  0  0  0
    5.7986    2.1320   -1.9063 C   0  0  0  0  0
    6.1529    0.9503   -1.3895 N   0  0  0  0  0
    5.4336    0.5402   -0.3305 C   0  0  0  0  0
    5.7526   -0.6735    0.2537 O   0  0  0  0  0
    7.1276   -1.0643    0.0834 C   0  0  0  0  0
    7.5566   -1.8225    1.3565 C   0  0  0  0  0
    6.9520   -3.2241    1.4247 C   0  0  0  0  0
    7.2424   -3.9379    0.1892 N   0  0  0  0  0
    6.6855   -3.3171   -1.0004 C   0  0  0  0  0
    7.2983   -1.9309   -1.1785 C   0  0  0  0  0
    8.3145   -4.8073    0.0480 C   0  0  0  0  0
    8.7099   -5.2322   -1.0316 O   0  0  0  0  0
    8.8946   -5.1200    1.2390 O   0  0  0  0  0
   10.0303   -6.0045    1.1807 C   0  0  0  0  0
   10.8576   -5.7627    2.4380 C   0  0  0  0  0
    9.5521   -7.4508    1.1219 C   0  0  0  0  0
    3.0467    3.2713    0.1366 N   0  0  0  0  0
    2.5545    4.5301   -0.2686 C   0  0  0  0  0
    1.9301    5.4078    0.6464 C   0  0  0  0  0
    1.4181    6.6201    0.3019 N   0  0  0  0  0
    1.5095    6.9622   -1.0056 C   0  0  0  0  0
    2.0655    6.1760   -1.9939 C   0  0  0  0  0
    2.5832    4.9413   -1.6097 C   0  0  0  0  0
    0.8533    8.5622   -1.4138 S   0  0  0  0  0
    1.9590    9.3649   -1.9088 O   0  0  0  0  0
   -0.3294    8.3462   -2.2288 O   0  0  0  0  0
    0.3286    9.2631    0.1272 C   0  0  0  0  0
    1.8030    5.0594    2.1033 C   0  0  0  0  0
    0.9622   -1.0562    1.7728 H   0  0  0  0  0
    1.0772    0.7194    1.8370 H   0  0  0  0  0
    1.9832   -0.2531    2.9901 H   0  0  0  0  0
    2.4405   -0.2227   -0.0373 H   0  0  0  0  0
    3.3815   -1.1755    1.1490 H   0  0  0  0  0
    6.3636    2.4827   -2.7637 H   0  0  0  0  0
    7.7721   -0.1773    0.0184 H   0  0  0  0  0
    7.2564   -1.2617    2.2492 H   0  0  0  0  0
    8.6504   -1.9064    1.3658 H   0  0  0  0  0
    7.3392   -3.7602    2.2961 H   0  0  0  0  0
    5.8623   -3.1721    1.5344 H   0  0  0  0  0
    6.8786   -3.9300   -1.8870 H   0  0  0  0  0
    5.5983   -3.2535   -0.8761 H   0  0  0  0  0
    8.3701   -2.0364   -1.3878 H   0  0  0  0  0
    6.8377   -1.4579   -2.0514 H   0  0  0  0  0
   10.6547   -5.7713    0.3093 H   0  0  0  0  0
   10.2630   -5.9393    3.3411 H   0  0  0  0  0
   11.1911   -4.7201    2.4796 H   0  0  0  0  0
   11.7389   -6.4109    2.4651 H   0  0  0  0  0
    8.9010   -7.6820    1.9720 H   0  0  0  0  0
   10.3960   -8.1473    1.1254 H   0  0  0  0  0
    8.9623   -7.6314    0.2175 H   0  0  0  0  0
    3.0290    3.1194    1.1407 H   0  0  0  0  0
    2.0964    6.5036   -3.0274 H   0  0  0  0  0
    3.0029    4.2974   -2.3777 H   0  0  0  0  0
   -0.4562    8.6392    0.5597 H   0  0  0  0  0
   -0.0685   10.2611   -0.0740 H   0  0  0  0  0
    1.1850    9.3406    0.7999 H   0  0  0  0  0
    1.2281    4.1364    2.2268 H   0  0  0  0  0
    1.2816    5.8531    2.6489 H   0  0  0  0  0
    2.7934    4.9396    2.5533 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  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 17  1  0  0  0
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 17 19  1  0  0  0
 17 18  2  0  0  0
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 20 22  1  0  0  0
 20 21  1  0  0  0
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 22 55  1  0  0  0
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 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 34  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 33  1  0  0  0
 30 32  2  0  0  0
 30 31  2  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951033

>  <PubChem CID>
11663249

>  <Formula>
C22H31N5O6S

>  <Molecular Weight>
493.579000

>  <IUPAC Name>
propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylsulfonylpyridin-3-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCOC1=C(N=CN=C1OC2CCN(CC2)C(=O)OC(C)C)NC3=C(N=C(C=C3)S(=O)(=O)C)C

>  <Isomeric SMILES>
CCOC1=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/C22H31N5O6S/c1-6-31-19-20(26-17-7-8-18(25-15(17)4)34(5,29)30)23-13-24-21(19)33-16-9-11-27(12-10-16)22(28)32-14(2)3/h7-8,13-14,16H,6,9-12H2,1-5H3,(H,23,24,26)

>  <InChI Key>
APWQZAPNNAEDMQ-UHFFFAOYSA-N

