
 CHEMBL2165332

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.6410   -1.6500    0.3385 C   0  0  0  0  0
    2.0778   -1.2634    0.1488 C   0  0  0  0  0
    2.9073   -1.0339    1.2499 C   0  0  0  0  0
    4.2400   -0.6576    1.0634 C   0  0  0  0  0
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    6.1845   -0.1728   -0.4135 C   0  0  0  0  0
    6.7100    1.1089   -0.4617 C   0  0  0  0  0
    8.0231    1.3838   -0.5077 N   0  0  0  0  0
    8.8438    0.3371   -0.5894 C   0  0  0  0  0
    8.4716   -0.9435   -0.6022 N   0  0  0  0  0
    7.1486   -1.1695   -0.5120 C   0  0  0  0  0
    6.7021   -2.4810   -0.5051 O   0  0  0  0  0
    7.7251   -3.4713   -0.6268 C   0  0  0  0  0
    8.2519   -3.8833    0.7476 C   0  0  0  0  0
    9.3206   -4.8222    0.6315 O   0  0  0  0  0
   10.5326   -4.2232    0.3720 C   0  0  0  0  0
   11.3827   -4.9580   -0.3605 N   0  0  0  0  0
   12.5848   -4.3956   -0.6104 C   0  0  0  0  0
   12.9527   -3.1522   -0.1509 C   0  0  0  0  0
   12.0087   -2.4954    0.6025 C   0  0  0  0  0
   10.7937   -3.0095    0.8848 N   0  0  0  0  0
   14.6315   -2.4016   -0.5233 Br  0  0  0  0  0
    5.9007    2.2684   -0.3628 N   0  0  0  0  0
    5.9488    3.3614   -1.6186 S   0  0  0  0  0
    5.5254    4.6433   -1.1049 O   0  0  0  0  0
    7.1166    3.2188   -2.4515 O   0  0  0  0  0
    4.6831    2.7586   -2.5494 N   0  0  0  0  0
    3.3778    3.4146   -2.3339 C   0  0  0  0  0
    2.3287    2.8700   -3.2737 C   0  0  0  0  0
    1.5003    1.8136   -2.8778 C   0  0  0  0  0
    0.5495    1.2868   -3.7532 C   0  0  0  0  0
    0.4087    1.8211   -5.0318 C   0  0  0  0  0
    1.2200    2.8796   -5.4364 C   0  0  0  0  0
    2.1807    3.3980   -4.5655 C   0  0  0  0  0
    0.3330   -2.3764   -0.4208 H   0  0  0  0  0
    0.0032   -0.7638    0.2640 H   0  0  0  0  0
    0.4822   -2.1150    1.3172 H   0  0  0  0  0
    2.5296   -1.1691    2.2614 H   0  0  0  0  0
    4.8755   -0.5268    1.9382 H   0  0  0  0  0
    4.2992   -0.5665   -2.3396 H   0  0  0  0  0
    1.9671   -1.2535   -2.0106 H   0  0  0  0  0
    9.9058    0.5467   -0.6490 H   0  0  0  0  0
    8.5198   -3.1827   -1.3258 H   0  0  0  0  0
    7.2600   -4.3488   -1.0930 H   0  0  0  0  0
    7.4413   -4.3935    1.2833 H   0  0  0  0  0
    8.4961   -3.0244    1.3843 H   0  0  0  0  0
   13.2563   -5.0026   -1.2103 H   0  0  0  0  0
   12.1951   -1.5101    1.0191 H   0  0  0  0  0
    4.9629    2.1431    0.0017 H   0  0  0  0  0
    4.9727    2.8129   -3.5280 H   0  0  0  0  0
    3.4581    4.4937   -2.5149 H   0  0  0  0  0
    3.0543    3.2707   -1.2977 H   0  0  0  0  0
    1.5905    1.3987   -1.8777 H   0  0  0  0  0
   -0.0829    0.4617   -3.4362 H   0  0  0  0  0
   -0.3354    1.4150   -5.7121 H   0  0  0  0  0
    1.1036    3.3019   -6.4314 H   0  0  0  0  0
    2.8054    4.2241   -4.8988 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
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 31 32  2  0  0  0
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 36 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2165332

>  <PubChem CID>
71462320

>  <Formula>
C24H23BrN6O4S

>  <Molecular Weight>
571.450000

>  <IUPAC Name>
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-amine

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)NCC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)NCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H23BrN6O4S/c1-17-7-9-19(10-8-17)21-22(31-36(32,33)30-13-18-5-3-2-4-6-18)28-16-29-23(21)34-11-12-35-24-26-14-20(25)15-27-24/h2-10,14-16,30H,11-13H2,1H3,(H,28,29,31)

>  <InChI Key>
BIHSQJMJRJBBHK-UHFFFAOYSA-N

