
 TC-G-1008

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.4591   -1.0741    0.7539 C   0  0  0  0  0
    2.6902   -0.7816    0.0522 N   0  0  0  0  0
    3.1009    0.5423    0.1674 C   0  0  0  0  0
    2.1984    1.5227    0.2310 N   0  0  0  0  0
    2.6546    2.7797    0.4245 C   0  0  0  0  0
    4.0035    3.0456    0.5469 C   0  0  0  0  0
    4.8713    1.9872    0.3894 C   0  0  0  0  0
    4.4218    0.7347    0.2199 N   0  0  0  0  0
    6.2531    2.2339    0.4903 N   0  0  0  0  0
    7.0908    1.1415    0.0088 C   0  0  0  0  0
    8.5453    1.5308    0.1698 C   0  0  0  0  0
    9.2919    1.2128    1.3165 C   0  0  0  0  0
   10.6197    1.6341    1.4426 C   0  0  0  0  0
   11.2149    2.3704    0.4223 C   0  0  0  0  0
   10.4880    2.7123   -0.7148 C   0  0  0  0  0
    9.1612    2.2917   -0.8421 C   0  0  0  0  0
   12.5435    2.8656    0.5890 N   0  0  0  0  0
   12.6909    4.3533    1.3991 S   0  0  0  0  0
   13.5739    5.1503    0.5741 O   0  0  0  0  0
   11.3939    4.8381    1.8123 O   0  0  0  0  0
   13.5994    3.8504    2.8425 C   0  0  0  0  0
    8.6282    0.2966    2.6229 Cl  0  0  0  0  0
    1.6337    3.8472    0.4739 C   0  0  0  0  0
    0.3679    3.6820   -0.0948 C   0  0  0  0  0
   -0.5528    4.7252   -0.0374 C   0  0  0  0  0
   -0.1983    5.9075    0.5966 C   0  0  0  0  0
    1.0711    6.0004    1.1395 C   0  0  0  0  0
    1.9911    5.0111    1.0832 N   0  0  0  0  0
    1.2666   -2.1512    0.7089 H   0  0  0  0  0
    0.6029   -0.5719    0.2908 H   0  0  0  0  0
    1.5163   -0.7923    1.8119 H   0  0  0  0  0
    3.4897   -1.3351    0.3432 H   0  0  0  0  0
    4.3630    4.0516    0.7249 H   0  0  0  0  0
    6.4858    3.1130    0.0392 H   0  0  0  0  0
    6.8946    0.9533   -1.0558 H   0  0  0  0  0
    6.8864    0.2008    0.5317 H   0  0  0  0  0
   11.1837    1.3893    2.3374 H   0  0  0  0  0
   10.9313    3.3231   -1.4967 H   0  0  0  0  0
    8.6022    2.5765   -1.7315 H   0  0  0  0  0
   13.0797    2.9292   -0.2799 H   0  0  0  0  0
   12.9961    3.1451    3.4165 H   0  0  0  0  0
   13.7978    4.7421    3.4413 H   0  0  0  0  0
   14.5425    3.3985    2.5290 H   0  0  0  0  0
    0.1043    2.7515   -0.5899 H   0  0  0  0  0
   -1.5361    4.6108   -0.4842 H   0  0  0  0  0
   -0.8938    6.7361    0.6661 H   0  0  0  0  0
    1.3939    6.9027    1.6513 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 27 28  2  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
TC-G-1008

>  <PubChem CID>
91826086

>  <Formula>
C18H19ClN6O2S

>  <Molecular Weight>
418.900000

>  <IUPAC Name>
N-[3-chloro-4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC1=NC(=CC(=N1)NCC2=C(C=C(C=C2)NS(=O)(=O)C)Cl)C3=CC=CC=N3

>  <Isomeric SMILES>
CNC1=NC(=CC(=N1)NCC2=C(C=C(C=C2)NS(=O)(=O)C)Cl)C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C18H19ClN6O2S/c1-20-18-23-16(15-5-3-4-8-21-15)10-17(24-18)22-11-12-6-7-13(9-14(12)19)25-28(2,26)27/h3-10,25H,11H2,1-2H3,(H2,20,22,23,24)

>  <InChI Key>
DRSZMILOMUPIBJ-UHFFFAOYSA-N

