
 CHEMBL1762696

 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.1285   -1.5391   -3.4342 C   0  0  0  0  0
   -6.0324   -2.4922   -3.9107 C   0  0  0  0  0
   -6.7711   -3.2588   -3.0041 C   0  0  0  0  0
   -6.6027   -3.0926   -1.6288 C   0  0  0  0  0
   -5.6905   -2.1471   -1.1598 C   0  0  0  0  0
   -4.9495   -1.3592   -2.0554 C   0  0  0  0  0
   -3.9883   -0.3145   -1.5259 C   0  0  0  0  0
   -4.5967    1.0933   -1.4037 C   0  0  0  0  0
   -5.7418    1.0869   -0.4867 N   0  0  0  0  0
   -6.3438    2.3468   -0.2895 C   0  0  0  0  0
   -5.7035    3.4794   -0.6273 N   0  0  0  0  0
   -6.3225    4.6455   -0.3915 C   0  0  0  0  0
   -7.5350    4.7519    0.1662 N   0  0  0  0  0
   -8.1366    3.6086    0.5231 C   0  0  0  0  0
   -7.5752    2.3728    0.3324 C   0  0  0  0  0
   -5.6172    5.7876   -0.7532 N   0  0  0  0  0
   -5.9393    6.9752    0.0261 C   0  0  0  0  0
   -5.0759    8.1530   -0.4413 C   0  0  0  0  0
   -5.4244    9.4385    0.2710 C   0  0  0  0  0
   -4.7671    9.7998    1.4554 C   0  0  0  0  0
   -5.0993   10.9864    2.1143 C   0  0  0  0  0
   -6.0929   11.8134    1.5952 C   0  0  0  0  0
   -6.7606   11.4628    0.4245 C   0  0  0  0  0
   -6.4289   10.2768   -0.2349 C   0  0  0  0  0
   -6.4983   13.2763    2.4057 Cl  0  0  0  0  0
   -7.9137   -4.4612   -3.6126 S   0  0  0  0  0
   -7.2386   -5.3007   -4.5731 O   0  0  0  0  0
   -8.6813   -4.9966   -2.5104 O   0  0  0  0  0
   -8.9977   -3.5221   -4.4884 N   0  0  0  0  0
   -4.5611   -0.9433   -4.1466 H   0  0  0  0  0
   -6.1558   -2.6343   -4.9817 H   0  0  0  0  0
   -7.1686   -3.6926   -0.9197 H   0  0  0  0  0
   -5.5613   -2.0209   -0.0852 H   0  0  0  0  0
   -3.1141   -0.2714   -2.1880 H   0  0  0  0  0
   -3.6074   -0.6391   -0.5489 H   0  0  0  0  0
   -4.9127    1.4447   -2.3941 H   0  0  0  0  0
   -3.8138    1.7661   -1.0321 H   0  0  0  0  0
   -6.4537    0.4402   -0.8212 H   0  0  0  0  0
   -9.1127    3.7192    0.9844 H   0  0  0  0  0
   -8.0823    1.4712    0.6451 H   0  0  0  0  0
   -4.6414    5.5129   -0.7733 H   0  0  0  0  0
   -5.7659    6.7927    1.0947 H   0  0  0  0  0
   -6.9974    7.2386   -0.1028 H   0  0  0  0  0
   -5.1892    8.2974   -1.5240 H   0  0  0  0  0
   -4.0134    7.9244   -0.2867 H   0  0  0  0  0
   -3.9898    9.1625    1.8716 H   0  0  0  0  0
   -4.5799   11.2591    3.0294 H   0  0  0  0  0
   -7.5381   12.1054    0.0198 H   0  0  0  0  0
   -6.9586   10.0114   -1.1478 H   0  0  0  0  0
   -9.9232   -3.5812   -4.0610 H   0  0  0  0  0
   -8.9817   -3.8072   -5.4682 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1762696

>  <PubChem CID>
54584004

>  <Formula>
C20H22ClN5O2S

>  <Molecular Weight>
431.939000

>  <IUPAC Name>
4-[2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC=C1CCNC2=NC(=NC=C2)NCCC3=CC=C(C=C3)Cl)S(=O)(=O)N

>  <Isomeric SMILES>
C1=CC(=CC=C1CCNC2=NC(=NC=C2)NCCC3=CC=C(C=C3)Cl)S(=O)(=O)N

>  <InChI Std. ID>
InChI=1S/C20H22ClN5O2S/c21-17-5-1-15(2-6-17)10-13-24-20-25-14-11-19(26-20)23-12-9-16-3-7-18(8-4-16)29(22,27)28/h1-8,11,14H,9-10,12-13H2,(H2,22,27,28)(H2,23,24,25,26)

>  <InChI Key>
UBWIYHMTQBCTLZ-UHFFFAOYSA-N

