
 CHEMBL2163720

 68 71  0  0  0  0  0  0  0  0999 V2000
    5.3664    9.7693    4.0626 C   0  0  0  0  0
    5.5773    8.2680    3.9643 C   0  0  0  0  0
    5.7778    7.8200    2.5170 C   0  0  0  0  0
    5.9869    6.3096    2.4414 C   0  0  0  0  0
    6.3735    5.9368    1.0636 N   0  0  0  0  0
    6.6271    4.2888    0.8608 S   0  0  0  0  0
    7.5785    3.8758    1.8656 O   0  0  0  0  0
    5.3315    3.6636    0.7372 O   0  0  0  0  0
    7.3402    4.2707   -0.6593 N   0  0  0  0  0
    8.7632    4.3910   -0.6250 C   0  0  0  0  0
    9.4195    5.6018   -0.4707 C   0  0  0  0  0
   10.7841    5.4710   -0.3025 C   0  0  0  0  0
   11.4177    4.2792   -0.2817 N   0  0  0  0  0
   10.6696    3.1625   -0.4197 C   0  0  0  0  0
    9.3398    3.1840   -0.6289 N   0  0  0  0  0
   11.3221    1.8302   -0.2451 C   0  0  0  0  0
   10.5218    0.7722    0.0375 N   0  0  0  0  0
   11.1211   -0.4122    0.2496 C   0  0  0  0  0
   12.4794   -0.5942    0.1763 C   0  0  0  0  0
   13.2128    0.5281   -0.1292 C   0  0  0  0  0
   12.6712    1.7426   -0.3420 N   0  0  0  0  0
   11.5352    6.6015   -0.0768 O   0  0  0  0  0
   12.9335    6.4272    0.1538 C   0  0  0  0  0
   13.7141    6.9804   -1.0357 C   0  0  0  0  0
   15.1193    6.7922   -0.8709 O   0  0  0  0  0
   15.5355    5.5245   -1.2089 C   0  0  0  0  0
   16.6424    5.1037   -0.5777 N   0  0  0  0  0
   17.0689    3.8637   -0.8997 C   0  0  0  0  0
   16.4387    3.0573   -1.8194 C   0  0  0  0  0
   15.3230    3.5965   -2.4148 C   0  0  0  0  0
   14.8556    4.8308   -2.1364 N   0  0  0  0  0
   17.0629    1.3377   -2.2382 Br  0  0  0  0  0
    8.6298    6.7190   -0.4822 O   0  0  0  0  0
    9.1736    7.9775   -0.4732 C   0  0  0  0  0
    9.4634    8.5739    0.7574 C   0  0  0  0  0
    9.8721    9.9041    0.8001 C   0  0  0  0  0
    9.9579   10.6419   -0.3795 C   0  0  0  0  0
    9.6498   10.0487   -1.6091 C   0  0  0  0  0
    9.2613    8.7076   -1.6666 C   0  0  0  0  0
    8.8918    8.0584   -2.8155 O   0  0  0  0  0
    9.4865    8.5373   -4.0166 C   0  0  0  0  0
    5.2336   10.0643    5.1082 H   0  0  0  0  0
    4.4759   10.0769    3.5060 H   0  0  0  0  0
    6.2283   10.3136    3.6633 H   0  0  0  0  0
    4.7141    7.7510    4.3989 H   0  0  0  0  0
    6.4544    7.9922    4.5623 H   0  0  0  0  0
    6.6447    8.3409    2.0924 H   0  0  0  0  0
    4.9113    8.1029    1.9074 H   0  0  0  0  0
    5.0712    5.7859    2.7320 H   0  0  0  0  0
    6.7946    6.0286    3.1268 H   0  0  0  0  0
    7.2012    6.4484    0.7629 H   0  0  0  0  0
    7.1239    3.3603   -1.0675 H   0  0  0  0  0
   10.4523   -1.2336    0.4917 H   0  0  0  0  0
   12.9399   -1.5568    0.3489 H   0  0  0  0  0
   14.2944    0.4813   -0.2079 H   0  0  0  0  0
   13.2389    5.4065    0.4073 H   0  0  0  0  0
   13.1869    7.0195    1.0421 H   0  0  0  0  0
   13.5449    8.0635   -1.0832 H   0  0  0  0  0
   13.3328    6.6040   -1.9931 H   0  0  0  0  0
   17.9611    3.5380   -0.3732 H   0  0  0  0  0
   14.7487    3.0478   -3.1552 H   0  0  0  0  0
    9.3703    8.0055    1.6778 H   0  0  0  0  0
   10.1043   10.3719    1.7540 H   0  0  0  0  0
   10.2469   11.6896   -0.3423 H   0  0  0  0  0
    9.6871   10.6692   -2.4983 H   0  0  0  0  0
    9.2276    7.8388   -4.8182 H   0  0  0  0  0
   10.5784    8.5622   -3.9325 H   0  0  0  0  0
    9.0902    9.5184   -4.2968 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  1  0  0  0
  9 52  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
 12 22  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
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 18 19  2  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 22 23  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
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 62  1  0  0  0
 36 37  2  0  0  0
 36 63  1  0  0  0
 37 38  1  0  0  0
 37 64  1  0  0  0
 38 39  2  0  0  0
 38 65  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 41 66  1  0  0  0
 41 67  1  0  0  0
 41 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2163720

>  <PubChem CID>
71455063

>  <Formula>
C25H27BrN8O6S

>  <Molecular Weight>
647.505000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCCCNS(=O)(=O)NC1=C(C(=NC(=N1)C2=NC=CC=N2)OCCOC3=NC=C(C=N3)Br)OC4=CC=CC=C4OC

>  <Isomeric SMILES>
CCCCNS(=O)(=O)NC1=C(C(=NC(=N1)C2=NC=CC=N2)OCCOC3=NC=C(C=N3)Br)OC4=CC=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C25H27BrN8O6S/c1-3-4-12-31-41(35,36)34-21-20(40-19-9-6-5-8-18(19)37-2)24(33-23(32-21)22-27-10-7-11-28-22)38-13-14-39-25-29-15-17(26)16-30-25/h5-11,15-16,31H,3-4,12-14H2,1-2H3,(H,32,33,34)

>  <InChI Key>
ARFNEXZBRRNUKE-UHFFFAOYSA-N

