
 CHEMBL1951028

 64 66  0  0  0  0  0  0  0  0999 V2000
    2.1977    0.6595    2.7692 C   0  0  0  0  0
    2.4770    0.2927    1.3165 C   0  0  0  0  0
    2.7981    1.5104    0.4901 C   0  0  0  0  0
    1.8375    2.2460   -0.2032 C   0  0  0  0  0
    2.1729    3.3481   -0.8974 N   0  0  0  0  0
    3.4560    3.7181   -0.9058 C   0  0  0  0  0
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    4.0927    2.0097    0.4202 C   0  0  0  0  0
    5.0871    1.2940    1.0544 O   0  0  0  0  0
    6.2289    2.0629    1.4601 C   0  0  0  0  0
    7.4529    1.1336    1.3984 C   0  0  0  0  0
    8.6664    1.7978    2.0442 C   0  0  0  0  0
    8.3191    2.1849    3.4031 N   0  0  0  0  0
    7.2548    3.1778    3.4825 C   0  0  0  0  0
    5.9806    2.5913    2.8843 C   0  0  0  0  0
    8.4701    1.2141    4.3886 C   0  0  0  0  0
    9.1062    0.1775    4.2270 O   0  0  0  0  0
    7.7528    1.4921    5.5098 O   0  0  0  0  0
    7.5194    0.3815    6.3933 C   0  0  0  0  0
    7.3568    0.9323    7.8022 C   0  0  0  0  0
    6.2462   -0.3240    5.9343 C   0  0  0  0  0
    0.4875    1.8062   -0.2023 N   0  0  0  0  0
   -0.6208    2.2853   -0.9465 C   0  0  0  0  0
   -1.9441    1.9209   -0.6042 C   0  0  0  0  0
   -3.0461    2.3447   -1.2822 N   0  0  0  0  0
   -2.8212    3.1187   -2.3711 C   0  0  0  0  0
   -1.5767    3.4692   -2.8485 C   0  0  0  0  0
   -0.4712    3.0233   -2.1302 C   0  0  0  0  0
   -4.2750    3.6847   -3.2207 S   0  0  0  0  0
   -4.3580    5.1208   -3.0168 O   0  0  0  0  0
   -4.2304    3.1273   -4.5617 O   0  0  0  0  0
   -5.6389    2.9378   -2.3727 C   0  0  0  0  0
   -2.2325    1.0276    0.5705 C   0  0  0  0  0
    1.9623   -0.2381    3.3497 H   0  0  0  0  0
    1.3497    1.3479    2.8520 H   0  0  0  0  0
    3.0642    1.1426    3.2332 H   0  0  0  0  0
    1.6163   -0.2429    0.8997 H   0  0  0  0  0
    3.3038   -0.4267    1.2728 H   0  0  0  0  0
    3.7094    4.5994   -1.4838 H   0  0  0  0  0
    6.4418    2.9055    0.7908 H   0  0  0  0  0
    7.6696    0.8724    0.3560 H   0  0  0  0  0
    7.2217    0.1876    1.9057 H   0  0  0  0  0
    9.5226    1.1153    2.0406 H   0  0  0  0  0
    8.9591    2.6994    1.4931 H   0  0  0  0  0
    7.0839    3.4928    4.5166 H   0  0  0  0  0
    7.5731    4.0635    2.9203 H   0  0  0  0  0
    5.6111    1.7720    3.5147 H   0  0  0  0  0
    5.1849    3.3450    2.8734 H   0  0  0  0  0
    8.3629   -0.3190    6.3908 H   0  0  0  0  0
    6.5559    1.6783    7.8458 H   0  0  0  0  0
    8.2760    1.4363    8.1196 H   0  0  0  0  0
    7.1341    0.1332    8.5160 H   0  0  0  0  0
    5.3973    0.3695    5.9276 H   0  0  0  0  0
    6.0024   -1.1713    6.5814 H   0  0  0  0  0
    6.3542   -0.6904    4.9072 H   0  0  0  0  0
    0.2203    1.5644    0.7450 H   0  0  0  0  0
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    0.5117    3.2729   -2.5169 H   0  0  0  0  0
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   -6.5576    3.2558   -2.8711 H   0  0  0  0  0
   -5.6497    3.2780   -1.3357 H   0  0  0  0  0
   -1.6192    0.1218    0.5296 H   0  0  0  0  0
   -3.2814    0.7114    0.5676 H   0  0  0  0  0
   -2.0393    1.5597    1.5067 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 33  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951028

>  <PubChem CID>
57402865

>  <Formula>
C22H31N5O5S

>  <Molecular Weight>
477.580000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC1=C(N=CN=C1OC2CCN(CC2)C(=O)OC(C)C)NC3=C(N=C(C=C3)S(=O)(=O)C)C

>  <Isomeric SMILES>
CCC1=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/C22H31N5O5S/c1-6-17-20(26-18-7-8-19(25-15(18)4)33(5,29)30)23-13-24-21(17)32-16-9-11-27(12-10-16)22(28)31-14(2)3/h7-8,13-14,16H,6,9-12H2,1-5H3,(H,23,24,26)

>  <InChI Key>
HEKRYOXGMAACSE-UHFFFAOYSA-N

