
 CHEMBL420501

 66 69  0  0  0  0  0  0  0  0999 V2000
    3.1300    7.5657    5.9692 C   0  0  0  0  0
    2.3821    6.3684    5.3483 C   0  0  0  0  0
    2.4597    5.1681    6.3209 C   0  0  0  0  0
    0.8888    6.7485    5.2338 C   0  0  0  0  0
    3.0378    6.0306    3.9957 C   0  0  0  0  0
    4.3111    5.4296    3.9592 C   0  0  0  0  0
    4.9396    5.1261    2.7494 C   0  0  0  0  0
    4.3036    5.4216    1.5436 C   0  0  0  0  0
    3.0476    6.0204    1.5430 C   0  0  0  0  0
    2.4277    6.3283    2.7618 C   0  0  0  0  0
    5.1206    4.9979    0.0266 S   0  0  0  0  0
    6.5431    5.0091    0.2898 O   0  0  0  0  0
    4.4524    3.8096   -0.4644 O   0  0  0  0  0
    4.7010    6.2333   -1.0552 N   0  0  0  0  0
    5.6655    7.2587   -1.2326 C   0  0  0  0  0
    5.4315    8.5654   -0.8330 C   0  0  0  0  0
    6.4853    9.4198   -1.1267 C   0  0  0  0  0
    7.6227    9.0414   -1.7391 N   0  0  0  0  0
    7.6885    7.7618   -2.1141 C   0  0  0  0  0
    6.7364    6.8459   -1.9254 N   0  0  0  0  0
    6.3524   10.7467   -0.7556 O   0  0  0  0  0
    7.1830   11.6554   -1.4849 C   0  0  0  0  0
    6.5194   12.0557   -2.8040 C   0  0  0  0  0
    7.3485   12.9360   -3.5604 O   0  0  0  0  0
    8.3292   12.2807   -4.2701 C   0  0  0  0  0
    9.4324   13.0030   -4.5063 N   0  0  0  0  0
   10.4036   12.3837   -5.2119 C   0  0  0  0  0
   10.3055   11.0971   -5.7015 C   0  0  0  0  0
    9.1189   10.4614   -5.3993 C   0  0  0  0  0
    8.1140   11.0259   -4.6958 N   0  0  0  0  0
   11.5951   10.3179   -6.6236 S   0  0  0  0  0
   11.1312   10.8798   -8.2829 C   0  0  0  0  0
    4.1563    9.0407   -0.2877 C   0  0  0  0  0
    3.0507    9.2165   -1.1317 C   0  0  0  0  0
    1.8676    9.6994   -0.5977 C   0  0  0  0  0
    1.7091   10.0096    0.7043 N   0  0  0  0  0
    2.7858    9.8463    1.5028 C   0  0  0  0  0
    4.0127    9.3749    1.0613 C   0  0  0  0  0
    3.0904    8.4416    5.3108 H   0  0  0  0  0
    4.1873    7.3379    6.1474 H   0  0  0  0  0
    2.6906    7.8513    6.9319 H   0  0  0  0  0
    3.4894    4.9205    6.5997 H   0  0  0  0  0
    2.0093    4.2715    5.8794 H   0  0  0  0  0
    1.9283    5.3822    7.2561 H   0  0  0  0  0
    0.7445    7.6665    4.6531 H   0  0  0  0  0
    0.4501    6.9292    6.2226 H   0  0  0  0  0
    0.3084    5.9484    4.7595 H   0  0  0  0  0
    4.8396    5.1877    4.8789 H   0  0  0  0  0
    5.9170    4.6473    2.7603 H   0  0  0  0  0
    2.5379    6.2550    0.6122 H   0  0  0  0  0
    1.4541    6.8108    2.7148 H   0  0  0  0  0
    4.4587    5.7810   -1.9357 H   0  0  0  0  0
    8.5921    7.4399   -2.6202 H   0  0  0  0  0
    8.2101   11.2939   -1.6141 H   0  0  0  0  0
    7.2868   12.5552   -0.8659 H   0  0  0  0  0
    5.6023   12.6106   -2.5688 H   0  0  0  0  0
    6.1693   11.1916   -3.3821 H   0  0  0  0  0
   11.2953   12.9832   -5.3748 H   0  0  0  0  0
    8.9264    9.4429   -5.7252 H   0  0  0  0  0
   11.8411   10.4764   -9.0098 H   0  0  0  0  0
   11.1564   11.9715   -8.3400 H   0  0  0  0  0
   10.1293   10.5258   -8.5413 H   0  0  0  0  0
    3.1092    8.9973   -2.1934 H   0  0  0  0  0
    0.9941    9.8587   -1.2238 H   0  0  0  0  0
    2.6328   10.1130    2.5448 H   0  0  0  0  0
    4.8352    9.2723    1.7619 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  7  8  2  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 50  1  0  0  0
 10 51  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
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 19 53  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 31 32  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
 35 64  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 65  1  0  0  0
 38 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL420501

>  <PubChem CID>
11734340

>  <Formula>
C26H28N6O4S2

>  <Molecular Weight>
552.668000

>  <IUPAC Name>
4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCOC3=NC=C(C=N3)SC)C4=CC=NC=C4

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCOC3=NC=C(C=N3)SC)C4=CC=NC=C4

>  <InChI Std. ID>
InChI=1S/C26H28N6O4S2/c1-26(2,3)19-5-7-21(8-6-19)38(33,34)32-23-22(18-9-11-27-12-10-18)24(31-17-30-23)35-13-14-36-25-28-15-20(37-4)16-29-25/h5-12,15-17H,13-14H2,1-4H3,(H,30,31,32)

>  <InChI Key>
GACZLMXVTORVRP-UHFFFAOYSA-N

