
 CHEMBL170663

 81 84  0  0  0  0  0  0  0  0999 V2000
    5.1375    9.2555    5.3021 C   0  0  0  0  0
    4.5310    7.8390    5.3086 C   0  0  0  0  0
    5.1669    7.0285    6.4625 C   0  0  0  0  0
    3.0250    7.9602    5.6422 C   0  0  0  0  0
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    6.0497    6.6231    3.6308 C   0  0  0  0  0
    6.3098    6.0409    2.3838 C   0  0  0  0  0
    5.3134    6.0215    1.4102 C   0  0  0  0  0
    4.0623    6.5745    1.6810 C   0  0  0  0  0
    3.8189    7.1725    2.9228 C   0  0  0  0  0
    5.5971    5.1941   -0.1426 S   0  0  0  0  0
    7.0214    4.9436   -0.2445 O   0  0  0  0  0
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    6.0210    7.3376   -1.6383 C   0  0  0  0  0
    5.8967    8.6045   -1.1151 C   0  0  0  0  0
    6.8691    9.4831   -1.5307 C   0  0  0  0  0
    7.8200    9.1632   -2.4292 N   0  0  0  0  0
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    6.9553    6.9738   -2.5256 N   0  0  0  0  0
    8.6975    7.5386   -3.9040 N   0  0  0  0  0
    9.9943    8.1889   -3.9310 C   0  0  0  0  0
   10.9742    7.5777   -2.9131 C   0  0  0  0  0
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   11.8974   11.9534   -5.0649 C   0  0  0  0  0
   10.6100   11.5809   -5.3727 C   0  0  0  0  0
    9.5284   11.9874   -4.6732 N   0  0  0  0  0
   13.3748   11.3594   -6.0567 Br  0  0  0  0  0
    4.9076    8.8836   -0.2210 O   0  0  0  0  0
    3.9815    9.8598   -0.5311 C   0  0  0  0  0
    3.5102   10.5714    0.5792 C   0  0  0  0  0
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    2.4556   11.0940   -1.9449 C   0  0  0  0  0
    3.4486   10.1152   -1.8063 C   0  0  0  0  0
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    3.8656    9.9631   -4.1314 C   0  0  0  0  0
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    6.2199    9.2302    5.1313 H   0  0  0  0  0
    4.9657    9.7642    6.2577 H   0  0  0  0  0
    6.2616    7.0306    6.4212 H   0  0  0  0  0
    4.8310    5.9855    6.4464 H   0  0  0  0  0
    4.8956    7.4503    7.4379 H   0  0  0  0  0
    2.5083    8.6522    4.9682 H   0  0  0  0  0
    2.8734    8.3460    6.6575 H   0  0  0  0  0
    2.5245    6.9866    5.5818 H   0  0  0  0  0
    6.8517    6.6142    4.3667 H   0  0  0  0  0
    7.2793    5.5836    2.1988 H   0  0  0  0  0
    3.2610    6.5404    0.9470 H   0  0  0  0  0
    2.8376    7.6125    3.0787 H   0  0  0  0  0
    4.1635    6.6277   -1.1658 H   0  0  0  0  0
    8.6965    6.5247   -3.9503 H   0  0  0  0  0
    9.9043    9.2689   -3.7744 H   0  0  0  0  0
   10.4082    8.0617   -4.9389 H   0  0  0  0  0
   11.1052    6.5145   -3.1509 H   0  0  0  0  0
   10.5553    7.6400   -1.9016 H   0  0  0  0  0
   12.1450    9.2248   -2.6247 H   0  0  0  0  0
   13.4337    6.5750   -2.4562 H   0  0  0  0  0
   12.9186    7.5683   -1.0659 H   0  0  0  0  0
   14.1972    8.1366   -2.1515 H   0  0  0  0  0
    8.9169   11.0321   -1.4104 H   0  0  0  0  0
    8.1024   12.3091   -0.5636 H   0  0  0  0  0
    6.7550   12.9156   -2.5358 H   0  0  0  0  0
    7.4872   11.6811   -3.5123 H   0  0  0  0  0
   12.9997   13.1544   -3.6578 H   0  0  0  0  0
   10.3918   10.9213   -6.2081 H   0  0  0  0  0
    3.9119   10.3604    1.5675 H   0  0  0  0  0
    2.1681   12.0985    1.2941 H   0  0  0  0  0
    1.2271   12.5634   -0.9537 H   0  0  0  0  0
    1.9927   11.2982   -2.9057 H   0  0  0  0  0
    2.8566    9.9777   -4.5547 H   0  0  0  0  0
    4.4984    9.3672   -4.7961 H   0  0  0  0  0
    4.2872   10.9740   -4.0875 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL170663

>  <PubChem CID>
44380772

>  <Formula>
C30H36BrN7O6S

>  <Molecular Weight>
702.625000

>  <IUPAC Name>
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)NCCNC)OCCOC3=NC=C(C=N3)Br)OC4=CC=CC=C4OC

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)NCCNC)OCCOC3=NC=C(C=N3)Br)OC4=CC=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C30H36BrN7O6S/c1-30(2,3)20-10-12-22(13-11-20)45(39,40)38-26-25(44-24-9-7-6-8-23(24)41-5)27(37-28(36-26)33-15-14-32-4)42-16-17-43-29-34-18-21(31)19-35-29/h6-13,18-19,32H,14-17H2,1-5H3,(H2,33,36,37,38)

>  <InChI Key>
DMALCJGUOHYOMN-UHFFFAOYSA-N

