
 Ro 04-6790

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.2716   -0.9894    0.3329 C   0  0  0  0  0
    1.7525    0.3173   -0.0377 N   0  0  0  0  0
    2.6678    1.3750    0.1121 C   0  0  0  0  0
    2.2721    2.6358   -0.2627 C   0  0  0  0  0
    3.1806    3.6294   -0.0199 C   0  0  0  0  0
    4.3937    3.4529    0.5024 N   0  0  0  0  0
    4.7015    2.1986    0.8323 C   0  0  0  0  0
    3.8716    1.1592    0.6683 N   0  0  0  0  0
    5.9740    2.0125    1.3500 N   0  0  0  0  0
    6.4865    0.6643    1.2836 C   0  0  0  0  0
    2.9098    4.9772   -0.3445 N   0  0  0  0  0
    3.2603    5.4189   -1.9368 S   0  0  0  0  0
    2.6024    4.4869   -2.8309 O   0  0  0  0  0
    3.0287    6.8438   -2.0370 O   0  0  0  0  0
    5.0184    5.1801   -2.0699 C   0  0  0  0  0
    5.8728    5.9352   -1.2612 C   0  0  0  0  0
    7.2526    5.7331   -1.3421 C   0  0  0  0  0
    7.7901    4.8340   -2.2682 C   0  0  0  0  0
    6.9186    4.0595   -3.0420 C   0  0  0  0  0
    5.5347    4.2415   -2.9634 C   0  0  0  0  0
    9.1610    4.5496   -2.2556 N   0  0  0  0  0
    1.4874   -1.7390    0.1874 H   0  0  0  0  0
    2.5624   -1.0224    1.3888 H   0  0  0  0  0
    3.1244   -1.2747   -0.2929 H   0  0  0  0  0
    1.3651    0.3246   -0.9775 H   0  0  0  0  0
    1.2997    2.8392   -0.6874 H   0  0  0  0  0
    6.5674    2.7378    0.9617 H   0  0  0  0  0
    5.9338   -0.0002    1.9572 H   0  0  0  0  0
    7.5317    0.6593    1.6089 H   0  0  0  0  0
    6.4529    0.2600    0.2660 H   0  0  0  0  0
    3.3857    5.6005    0.3032 H   0  0  0  0  0
    5.4787    6.6631   -0.5570 H   0  0  0  0  0
    7.9082    6.2905   -0.6773 H   0  0  0  0  0
    7.3134    3.3053   -3.7185 H   0  0  0  0  0
    4.8774    3.6423   -3.5887 H   0  0  0  0  0
    9.5043    4.1659   -3.1315 H   0  0  0  0  0
    9.7348    5.3237   -1.9339 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 15  1  0  0  0
 12 14  2  0  0  0
 12 13  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 35  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
M  END

>  <Chemical Name>
Ro 04-6790

>  <PubChem CID>
5312145

>  <Formula>
C12H16N6O2S

>  <Molecular Weight>
308.360000

>  <IUPAC Name>
4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC1=CC(=NC(=N1)NC)NS(=O)(=O)C2=CC=C(C=C2)N

>  <Isomeric SMILES>
CNC1=CC(=NC(=N1)NC)NS(=O)(=O)C2=CC=C(C=C2)N

>  <InChI Std. ID>
InChI=1S/C12H16N6O2S/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18)

>  <InChI Key>
JELFWSXQTXRMAJ-UHFFFAOYSA-N

