
 CHEMBL2163722

 67 71  0  0  0  0  0  0  0  0999 V2000
    4.1964    3.2646   -3.1132 C   0  0  0  0  0
    4.0947    1.9767   -2.5161 O   0  0  0  0  0
    2.8388    1.4246   -2.4550 C   0  0  0  0  0
    1.7215    1.9282   -3.1354 C   0  0  0  0  0
    0.4694    1.3246   -2.9944 C   0  0  0  0  0
    0.3133    0.2389   -2.1406 C   0  0  0  0  0
    1.4169   -0.2679   -1.4537 C   0  0  0  0  0
    2.6969    0.2753   -1.6566 C   0  0  0  0  0
    3.8569   -0.2480   -1.0981 O   0  0  0  0  0
    3.8667   -1.5533   -0.6906 C   0  0  0  0  0
    4.3762   -1.8925    0.5456 C   0  0  0  0  0
    4.2800   -3.0996    1.1157 N   0  0  0  0  0
    3.7062   -4.0643    0.3663 C   0  0  0  0  0
    3.3165   -3.8784   -0.9144 N   0  0  0  0  0
    3.4303   -2.6377   -1.4207 C   0  0  0  0  0
    3.0665   -2.4274   -2.7349 O   0  0  0  0  0
    2.7478   -3.6187   -3.4516 C   0  0  0  0  0
    2.3939   -3.2265   -4.8846 C   0  0  0  0  0
    2.0928   -4.3731   -5.6782 O   0  0  0  0  0
    3.2184   -5.0263   -6.1257 C   0  0  0  0  0
    3.0847   -6.3528   -6.2698 N   0  0  0  0  0
    4.1691   -7.0082   -6.7364 C   0  0  0  0  0
    5.3488   -6.3847   -7.0710 C   0  0  0  0  0
    5.3699   -5.0212   -6.8942 C   0  0  0  0  0
    4.3196   -4.3159   -6.4228 N   0  0  0  0  0
    6.8287   -7.3306   -7.7315 Br  0  0  0  0  0
    3.4547   -5.3962    0.9877 C   0  0  0  0  0
    3.5080   -5.4947    2.3382 N   0  0  0  0  0
    3.2286   -6.6984    2.8702 C   0  0  0  0  0
    2.8992   -7.8021    2.1218 C   0  0  0  0  0
    2.8674   -7.6094    0.7624 C   0  0  0  0  0
    3.1324   -6.4301    0.1734 N   0  0  0  0  0
    5.2167   -1.0098    1.2814 N   0  0  0  0  0
    6.8384   -1.2285    0.8607 S   0  0  0  0  0
    7.3977   -2.1594    1.8138 O   0  0  0  0  0
    6.9802   -1.4260   -0.5604 O   0  0  0  0  0
    7.4347    0.3026    1.2457 N   0  0  0  0  0
    8.9171    0.3781    1.4431 C   0  0  0  0  0
    9.6579    0.5194    0.1111 C   0  0  0  0  0
    9.2049    1.6793   -0.6016 O   0  0  0  0  0
    7.8048    1.5644   -0.9013 C   0  0  0  0  0
    6.9667    1.4301    0.3772 C   0  0  0  0  0
    4.0443    3.2014   -4.1952 H   0  0  0  0  0
    5.2099    3.6371   -2.9380 H   0  0  0  0  0
    3.5005    3.9783   -2.6574 H   0  0  0  0  0
    1.7935    2.7847   -3.7977 H   0  0  0  0  0
   -0.3859    1.7103   -3.5443 H   0  0  0  0  0
   -0.6631   -0.2241   -2.0181 H   0  0  0  0  0
    1.2545   -1.1115   -0.7898 H   0  0  0  0  0
    1.8848   -4.1251   -3.0001 H   0  0  0  0  0
    3.6010   -4.3080   -3.4473 H   0  0  0  0  0
    3.1562   -2.5753   -5.3315 H   0  0  0  0  0
    1.4877   -2.6084   -4.8610 H   0  0  0  0  0
    4.0446   -8.0824   -6.8349 H   0  0  0  0  0
    6.2486   -4.4286   -7.1316 H   0  0  0  0  0
    3.2772   -6.7481    3.9542 H   0  0  0  0  0
    2.6786   -8.7590    2.5728 H   0  0  0  0  0
    2.6178   -8.4199    0.0837 H   0  0  0  0  0
    5.1604   -1.2585    2.2691 H   0  0  0  0  0
    9.2862   -0.4885    2.0009 H   0  0  0  0  0
    9.1127    1.2585    2.0682 H   0  0  0  0  0
   10.7285    0.6494    0.2982 H   0  0  0  0  0
    9.5395   -0.3662   -0.5223 H   0  0  0  0  0
    7.5106    2.4742   -1.4347 H   0  0  0  0  0
    7.6571    0.7271   -1.5902 H   0  0  0  0  0
    7.0648    2.3464    0.9725 H   0  0  0  0  0
    5.9058    1.3258    0.1340 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  5  6  2  0  0  0
  5 47  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
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
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 18 53  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 55  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 34 37  1  0  0  0
 34 36  2  0  0  0
 34 35  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 60  1  0  0  0
 38 61  1  0  0  0
 39 40  1  0  0  0
 39 62  1  0  0  0
 39 63  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 64  1  0  0  0
 41 65  1  0  0  0
 42 66  1  0  0  0
 42 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2163722

>  <PubChem CID>
71460537

>  <Formula>
C25H25BrN8O7S

>  <Molecular Weight>
661.488000

>  <IUPAC Name>
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]morpholine-4-sulfonamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
COC1=CC=CC=C1OC2=C(N=C(N=C2OCCOC3=NC=C(C=N3)Br)C4=NC=CC=N4)NS(=O)(=O)N5CCOCC5

>  <Isomeric SMILES>
COC1=CC=CC=C1OC2=C(N=C(N=C2OCCOC3=NC=C(C=N3)Br)C4=NC=CC=N4)NS(=O)(=O)N5CCOCC5

>  <InChI Std. ID>
InChI=1S/C25H25BrN8O7S/c1-37-18-5-2-3-6-19(18)41-20-21(33-42(35,36)34-9-11-38-12-10-34)31-23(22-27-7-4-8-28-22)32-24(20)39-13-14-40-25-29-15-17(26)16-30-25/h2-8,15-16H,9-14H2,1H3,(H,31,32,33)

>  <InChI Key>
BCPQODVHPDJJAT-UHFFFAOYSA-N

