
 CHEMBL1762257

 47 48  0  0  0  0  0  0  0  0999 V2000
    9.0993    4.7889   -5.0484 C   0  0  0  0  0
    7.6488    4.2712   -5.0349 C   0  0  0  0  0
    6.7564    5.3711   -5.6382 C   0  0  0  0  0
    7.5697    3.0002   -5.8926 C   0  0  0  0  0
    7.2839    3.9720   -3.6405 N   0  0  0  0  0
    6.0305    3.6426   -3.2183 C   0  0  0  0  0
    5.0456    3.5860   -3.9393 O   0  0  0  0  0
    5.8705    3.3418   -1.8753 N   0  0  0  0  0
    6.9380    3.4383   -0.6250 S   0  0  0  0  0
    6.3025    2.8198    0.5218 O   0  0  0  0  0
    8.2239    2.9728   -1.1048 O   0  0  0  0  0
    7.0620    5.1670   -0.3055 C   0  0  0  0  0
    6.1769    5.8594    0.5392 C   0  0  0  0  0
    6.4033    7.2375    0.6706 C   0  0  0  0  0
    7.5082    7.8241    0.0658 C   0  0  0  0  0
    8.4003    7.1472   -0.6786 N   0  0  0  0  0
    8.1569    5.8299   -0.8481 C   0  0  0  0  0
    5.0379    5.2441    1.0979 N   0  0  0  0  0
    4.4774    5.7874    2.3412 C   0  0  0  0  0
    3.2741    5.0051    2.8356 C   0  0  0  0  0
    2.2499    5.6943    3.5115 C   0  0  0  0  0
    1.1425    5.0166    4.0276 C   0  0  0  0  0
    1.0422    3.6364    3.8830 C   0  0  0  0  0
    2.0555    2.9337    3.2368 C   0  0  0  0  0
    3.1693    3.6094    2.7293 C   0  0  0  0  0
    9.7918    4.0456   -4.6374 H   0  0  0  0  0
    9.1988    5.6970   -4.4420 H   0  0  0  0  0
    9.4290    5.0274   -6.0663 H   0  0  0  0  0
    6.7680    6.2727   -5.0152 H   0  0  0  0  0
    5.7141    5.0540   -5.7378 H   0  0  0  0  0
    7.0986    5.6503   -6.6414 H   0  0  0  0  0
    8.2221    2.2155   -5.4921 H   0  0  0  0  0
    7.8789    3.1988   -6.9251 H   0  0  0  0  0
    6.5532    2.5942   -5.9233 H   0  0  0  0  0
    8.0306    3.6323   -3.0423 H   0  0  0  0  0
    4.9270    3.0782   -1.6052 H   0  0  0  0  0
    5.7370    7.8820    1.2311 H   0  0  0  0  0
    7.7026    8.8882    0.1696 H   0  0  0  0  0
    8.9002    5.3205   -1.4553 H   0  0  0  0  0
    5.2022    4.2383    1.2047 H   0  0  0  0  0
    4.1512    6.8200    2.1735 H   0  0  0  0  0
    5.2374    5.7843    3.1322 H   0  0  0  0  0
    2.3076    6.7729    3.6452 H   0  0  0  0  0
    0.3599    5.5664    4.5441 H   0  0  0  0  0
    0.1798    3.1071    4.2791 H   0  0  0  0  0
    1.9845    1.8540    3.1307 H   0  0  0  0  0
    3.9473    3.0179    2.2548 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1762257

>  <PubChem CID>
54586336

>  <Formula>
C17H22N4O3S

>  <Molecular Weight>
362.448000

>  <IUPAC Name>
1-[4-(benzylamino)pyridin-3-yl]sulfonyl-3-tert-butylurea

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NCC2=CC=CC=C2

>  <Isomeric SMILES>
CC(C)(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NCC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C17H22N4O3S/c1-17(2,3)20-16(22)21-25(23,24)15-12-18-10-9-14(15)19-11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,18,19)(H2,20,21,22)

>  <InChI Key>
CCBRPMFCKGSWFQ-UHFFFAOYSA-N

