
 CHEMBL1951013

 61 63  0  0  0  0  0  0  0  0999 V2000
    5.1270   -4.7290    1.9934 C   0  0  0  0  0
    4.1688   -5.4502    1.0885 C   0  0  0  0  0
    4.5338   -6.7155    0.5962 C   0  0  0  0  0
    3.6695   -7.3924   -0.2565 C   0  0  0  0  0
    2.5040   -6.7780   -0.6464 C   0  0  0  0  0
    2.1347   -5.5649   -0.1883 N   0  0  0  0  0
    2.9435   -4.9023    0.6741 C   0  0  0  0  0
    2.5091   -3.6569    1.1877 N   0  0  0  0  0
    1.2947   -3.0453    0.8192 C   0  0  0  0  0
    0.0578   -3.6636    0.9507 C   0  0  0  0  0
   -0.9985   -2.9913    0.3589 C   0  0  0  0  0
   -0.9058   -1.7724   -0.1917 N   0  0  0  0  0
    0.3138   -1.2310   -0.1653 C   0  0  0  0  0
    1.4258   -1.8034    0.3134 N   0  0  0  0  0
   -2.1935   -3.6783    0.2728 O   0  0  0  0  0
   -3.3546   -2.9165   -0.0774 C   0  0  0  0  0
   -4.3024   -3.8240   -0.8626 C   0  0  0  0  0
   -4.7535   -5.0201   -0.0361 C   0  0  0  0  0
   -5.2210   -4.6786    1.3025 N   0  0  0  0  0
   -4.4740   -3.6663    2.0479 C   0  0  0  0  0
   -4.0604   -2.4668    1.1991 C   0  0  0  0  0
   -5.8370   -5.7275    1.9904 C   0  0  0  0  0
   -6.2827   -6.7298    1.4441 O   0  0  0  0  0
   -5.8238   -5.5496    3.3410 O   0  0  0  0  0
   -6.2279   -6.6856    4.1274 C   0  0  0  0  0
   -5.5351   -6.5646    5.4795 C   0  0  0  0  0
   -7.7421   -6.6958    4.2890 C   0  0  0  0  0
   -0.1659   -4.9680    1.6507 C   0  0  0  0  0
    4.0300   -9.0019   -0.8650 S   0  0  0  0  0
    3.3385   -9.1547   -2.1304 O   0  0  0  0  0
    5.4636   -9.1928   -0.7706 O   0  0  0  0  0
    3.2497  -10.0666    0.3217 C   0  0  0  0  0
    4.6343   -3.9653    2.6018 H   0  0  0  0  0
    5.9096   -4.2492    1.3965 H   0  0  0  0  0
    5.5974   -5.4316    2.6902 H   0  0  0  0  0
    5.4822   -7.1642    0.8854 H   0  0  0  0  0
    1.8008   -7.2359   -1.3371 H   0  0  0  0  0
    3.2239   -2.9602    0.9950 H   0  0  0  0  0
    0.4183   -0.2370   -0.5861 H   0  0  0  0  0
   -3.1236   -2.0565   -0.7159 H   0  0  0  0  0
   -3.8071   -4.1925   -1.7689 H   0  0  0  0  0
   -5.1797   -3.2464   -1.1793 H   0  0  0  0  0
   -5.5521   -5.5462   -0.5732 H   0  0  0  0  0
   -3.9281   -5.7339    0.0807 H   0  0  0  0  0
   -5.0854   -3.3123    2.8858 H   0  0  0  0  0
   -3.5925   -4.1577    2.4776 H   0  0  0  0  0
   -4.9462   -1.8755    0.9370 H   0  0  0  0  0
   -3.3997   -1.8248    1.7928 H   0  0  0  0  0
   -5.8894   -7.6176    3.6577 H   0  0  0  0  0
   -5.8010   -5.6260    5.9776 H   0  0  0  0  0
   -4.4472   -6.5544    5.3484 H   0  0  0  0  0
   -5.7966   -7.3999    6.1364 H   0  0  0  0  0
   -8.1019   -5.7386    4.6807 H   0  0  0  0  0
   -8.0622   -7.4969    4.9625 H   0  0  0  0  0
   -8.2344   -6.8460    3.3227 H   0  0  0  0  0
    0.6686   -5.2366    2.3056 H   0  0  0  0  0
   -0.3281   -5.7752    0.9304 H   0  0  0  0  0
   -1.0440   -4.9016    2.3034 H   0  0  0  0  0
    3.7100   -9.9075    1.2987 H   0  0  0  0  0
    3.4018  -11.0996    0.0021 H   0  0  0  0  0
    2.1812   -9.8439    0.3562 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 36  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
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 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 28 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
M  END

>  <Chemical Name>
CHEMBL1951013

>  <PubChem CID>
57392378

>  <Formula>
C21H29N5O5S

>  <Molecular Weight>
463.553000

>  <IUPAC Name>
propan-2-yl 4-[5-methyl-6-[(3-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=CC(=CN=C1NC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)C)C)S(=O)(=O)C

>  <Isomeric SMILES>
CC1=CC(=CN=C1NC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)C)C)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C21H29N5O5S/c1-13(2)30-21(27)26-8-6-16(7-9-26)31-20-15(4)19(23-12-24-20)25-18-14(3)10-17(11-22-18)32(5,28)29/h10-13,16H,6-9H2,1-5H3,(H,22,23,24,25)

>  <InChI Key>
KVKXUDOKQOIWMV-UHFFFAOYSA-N

