
 CHEMBL2165330

 61 64  0  0  0  0  0  0  0  0999 V2000
    6.8393    3.5083    4.1111 C   0  0  0  0  0
    5.7653    4.0908    3.3809 O   0  0  0  0  0
    4.9297    3.2272    2.7294 C   0  0  0  0  0
    4.1464    3.8064    1.7265 C   0  0  0  0  0
    3.2634    3.0329    0.9628 C   0  0  0  0  0
    3.1539    1.6601    1.2260 C   0  0  0  0  0
    3.9267    1.0848    2.2402 C   0  0  0  0  0
    4.8169    1.8619    2.9854 C   0  0  0  0  0
    2.1870    0.5799    0.2955 Cl  0  0  0  0  0
    2.7315    3.6690   -0.1417 O   0  0  0  0  0
    1.3756    3.7255   -0.2443 C   0  0  0  0  0
    0.7094    3.1091   -1.2836 C   0  0  0  0  0
   -0.6251    3.1090   -1.4531 N   0  0  0  0  0
   -1.3074    3.8340   -0.5603 C   0  0  0  0  0
   -0.7780    4.5502    0.4378 N   0  0  0  0  0
    0.5635    4.5063    0.5528 C   0  0  0  0  0
    1.1417    5.3106    1.5129 O   0  0  0  0  0
    0.5442    6.6166    1.5302 C   0  0  0  0  0
   -0.4638    6.7641    2.6706 C   0  0  0  0  0
   -1.1168    8.0341    2.6075 O   0  0  0  0  0
   -2.2150    8.0455    1.7759 C   0  0  0  0  0
   -2.4761    9.2292    1.1989 N   0  0  0  0  0
   -3.5740    9.2778    0.4141 C   0  0  0  0  0
   -4.4061    8.2011    0.2050 C   0  0  0  0  0
   -4.0511    7.0439    0.8565 C   0  0  0  0  0
   -2.9655    6.9393    1.6510 N   0  0  0  0  0
   -5.9259    8.3038   -0.8908 Br  0  0  0  0  0
    1.3541    2.4016   -2.3387 N   0  0  0  0  0
    2.1647    3.3523   -3.4494 S   0  0  0  0  0
    2.1839    2.6075   -4.6883 O   0  0  0  0  0
    1.6698    4.7030   -3.3792 O   0  0  0  0  0
    3.7069    3.3602   -2.8319 N   0  0  0  0  0
    4.4783    2.1205   -2.8811 C   0  0  0  0  0
    5.8835    2.3513   -2.3708 C   0  0  0  0  0
    6.2157    2.0726   -1.0387 C   0  0  0  0  0
    7.4926    2.3473   -0.5462 C   0  0  0  0  0
    8.4597    2.8875   -1.3885 C   0  0  0  0  0
    8.1485    3.1593   -2.7197 C   0  0  0  0  0
    6.8640    2.9022   -3.2068 C   0  0  0  0  0
    7.4669    2.8901    3.4596 H   0  0  0  0  0
    6.4741    2.9336    4.9680 H   0  0  0  0  0
    7.4592    4.3220    4.4993 H   0  0  0  0  0
    4.2554    4.8684    1.5143 H   0  0  0  0  0
    3.8672    0.0155    2.4345 H   0  0  0  0  0
    5.4081    1.3699    3.7507 H   0  0  0  0  0
   -2.3874    3.8582   -0.6624 H   0  0  0  0  0
    0.1166    6.8998    0.5585 H   0  0  0  0  0
    1.3583    7.3344    1.6927 H   0  0  0  0  0
    0.0884    6.7419    3.6182 H   0  0  0  0  0
   -1.1564    5.9180    2.7396 H   0  0  0  0  0
   -3.7644   10.2410   -0.0489 H   0  0  0  0  0
   -4.6405    6.1364    0.7679 H   0  0  0  0  0
    0.6238    1.8995   -2.8464 H   0  0  0  0  0
    3.7794    3.8828   -1.9595 H   0  0  0  0  0
    4.5362    1.7428   -3.9081 H   0  0  0  0  0
    3.9949    1.3486   -2.2731 H   0  0  0  0  0
    5.4808    1.6378   -0.3719 H   0  0  0  0  0
    7.7283    2.1416    0.4944 H   0  0  0  0  0
    9.4558    3.0995   -1.0081 H   0  0  0  0  0
    8.9037    3.5802   -3.3783 H   0  0  0  0  0
    6.6292    3.1394   -4.2423 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  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 43  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8 45  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
 32 33  1  0  0  0
 32 54  1  0  0  0
 33 34  1  0  0  0
 33 55  1  0  0  0
 33 56  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 57  1  0  0  0
 36 37  2  0  0  0
 36 58  1  0  0  0
 37 38  1  0  0  0
 37 59  1  0  0  0
 38 39  2  0  0  0
 38 60  1  0  0  0
 39 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2165330

>  <PubChem CID>
21041370

>  <Formula>
C24H22BrClN6O6S

>  <Molecular Weight>
637.890000

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

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
COC1=CC(=C(C=C1)Cl)OC2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)NCC4=CC=CC=C4

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)Cl)OC2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)NCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H22BrClN6O6S/c1-35-18-7-8-19(26)20(11-18)38-21-22(32-39(33,34)31-12-16-5-3-2-4-6-16)29-15-30-23(21)36-9-10-37-24-27-13-17(25)14-28-24/h2-8,11,13-15,31H,9-10,12H2,1H3,(H,29,30,32)

>  <InChI Key>
ADKWUFCPMCLUKI-UHFFFAOYSA-N

