
 CHEMBL1951023

 58 60  0  0  0  0  0  0  0  0999 V2000
    1.0549   -0.2002    0.2081 C   0  0  0  0  0
    2.4252    0.1816   -0.2580 C   0  0  0  0  0
    2.8469    1.5047   -0.3399 C   0  0  0  0  0
    4.0741    1.8354   -0.7836 N   0  0  0  0  0
    4.8994    0.8369   -1.1025 C   0  0  0  0  0
    4.6133   -0.4625   -1.0294 N   0  0  0  0  0
    3.3727   -0.7645   -0.6162 C   0  0  0  0  0
    3.0137   -2.0987   -0.5302 O   0  0  0  0  0
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    4.9505   -3.4187    0.1587 C   0  0  0  0  0
    4.2375   -4.2307    1.2343 C   0  0  0  0  0
    3.5287   -5.3717    0.6712 N   0  0  0  0  0
    2.6144   -5.0805   -0.4278 C   0  0  0  0  0
    3.2935   -4.2739   -1.5274 C   0  0  0  0  0
    3.4134   -6.5216    1.4420 C   0  0  0  0  0
    4.0101   -6.7006    2.4979 O   0  0  0  0  0
    2.5578   -7.4281    0.8974 O   0  0  0  0  0
    2.3283   -8.6335    1.6497 C   0  0  0  0  0
    0.9505   -9.1481    1.2494 C   0  0  0  0  0
    3.4043   -9.6617    1.3215 C   0  0  0  0  0
    1.9772    2.5485    0.0614 N   0  0  0  0  0
    2.1073    3.9066   -0.2988 C   0  0  0  0  0
    2.5346    4.3090   -1.5707 C   0  0  0  0  0
    2.6216    5.5931   -1.9954 N   0  0  0  0  0
    2.2592    6.5272   -1.0852 C   0  0  0  0  0
    1.8069    6.2593    0.1971 C   0  0  0  0  0
    1.7200    4.9213    0.5838 C   0  0  0  0  0
    2.3706    8.2072   -1.6535 S   0  0  0  0  0
    1.0236    8.7459   -1.6545 O   0  0  0  0  0
    3.4247    8.8486   -0.8857 O   0  0  0  0  0
    2.9135    8.0973   -3.3390 C   0  0  0  0  0
    0.7410   -1.1669   -0.1995 H   0  0  0  0  0
    0.3063    0.5254   -0.1260 H   0  0  0  0  0
    1.0310   -0.2566    1.3008 H   0  0  0  0  0
    5.8910    1.1083   -1.4477 H   0  0  0  0  0
    4.5823   -2.6221   -1.8280 H   0  0  0  0  0
    5.3842   -2.5273    0.6250 H   0  0  0  0  0
    5.7783   -4.0125   -0.2476 H   0  0  0  0  0
    4.9689   -4.5638    1.9787 H   0  0  0  0  0
    3.4989   -3.6148    1.7621 H   0  0  0  0  0
    2.2177   -6.0030   -0.8632 H   0  0  0  0  0
    1.7640   -4.5302   -0.0079 H   0  0  0  0  0
    4.0284   -4.9126   -2.0336 H   0  0  0  0  0
    2.5417   -3.9820   -2.2699 H   0  0  0  0  0
    2.3182   -8.4204    2.7256 H   0  0  0  0  0
    0.9033   -9.3504    0.1736 H   0  0  0  0  0
    0.1868   -8.3914    1.4600 H   0  0  0  0  0
    0.6938  -10.0634    1.7911 H   0  0  0  0  0
    3.4415   -9.8612    0.2450 H   0  0  0  0  0
    3.2215  -10.6051    1.8461 H   0  0  0  0  0
    4.3953   -9.2958    1.6076 H   0  0  0  0  0
    1.7187    2.4193    1.0342 H   0  0  0  0  0
    2.8128    3.5718   -2.3204 H   0  0  0  0  0
    1.5280    7.0626    0.8715 H   0  0  0  0  0
    1.3616    4.6840    1.5820 H   0  0  0  0  0
    3.8893    7.6100   -3.3739 H   0  0  0  0  0
    2.9971    9.1123   -3.7331 H   0  0  0  0  0
    2.1748    7.5403   -3.9195 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  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 35  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 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
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 14 44  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
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 31 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951023

>  <PubChem CID>
57394106

>  <Formula>
C20H27N5O5S

>  <Molecular Weight>
449.526000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C20H27N5O5S/c1-13(2)29-20(26)25-9-7-16(8-10-25)30-19-14(3)18(22-12-23-19)24-15-5-6-17(21-11-15)31(4,27)28/h5-6,11-13,16H,7-10H2,1-4H3,(H,22,23,24)

>  <InChI Key>
WDWMROZWFVKIOA-UHFFFAOYSA-N

