
 CHEMBL2011719

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.2923   -1.3138    0.1489 C   0  0  0  0  0
    2.7107   -0.2270   -0.7392 C   0  0  0  0  0
    3.6646    0.9483   -0.9579 C   0  0  0  0  0
    3.9410    1.7372    0.3280 C   0  0  0  0  0
    4.6832    2.9859    0.0705 N   0  0  0  0  0
    4.0418    4.1929   -0.2307 C   0  0  0  0  0
    4.5384    5.4057   -0.3306 N   0  0  0  0  0
    3.6324    6.3231   -0.8413 N   0  0  0  0  0
    2.4620    5.7775   -1.1022 C   0  0  0  0  0
    2.3534    4.1535   -0.5663 S   0  0  0  0  0
    1.3264    6.4357   -1.7545 C   0  0  0  0  0
    0.3926    5.7325   -2.5188 C   0  0  0  0  0
   -0.6718    6.2924   -3.1467 N   0  0  0  0  0
   -0.8160    7.6239   -3.0203 C   0  0  0  0  0
    0.0603    8.4235   -2.2988 C   0  0  0  0  0
    1.1456    7.8163   -1.6655 C   0  0  0  0  0
    6.0867    2.8647    0.1379 C   0  0  0  0  0
    6.6208    1.7871    0.4331 O   0  0  0  0  0
    7.0486    3.9620   -0.1262 C   0  0  0  0  0
    8.0968    4.1272    0.7913 C   0  0  0  0  0
    9.0893    5.0812    0.5664 C   0  0  0  0  0
    9.0385    5.8921   -0.5662 C   0  0  0  0  0
    8.0320    5.6919   -1.5135 C   0  0  0  0  0
    7.0546    4.7080   -1.3081 C   0  0  0  0  0
   10.0485    6.8075   -0.6769 O   0  0  0  0  0
    9.6921    8.0166   -1.3386 C   0  0  0  0  0
    2.6120   -2.1703    0.1897 H   0  0  0  0  0
    3.4390   -0.9580    1.1733 H   0  0  0  0  0
    4.2549   -1.6622   -0.2381 H   0  0  0  0  0
    1.7676    0.1316   -0.3098 H   0  0  0  0  0
    2.4668   -0.6639   -1.7152 H   0  0  0  0  0
    3.2220    1.6037   -1.7162 H   0  0  0  0  0
    4.6094    0.5920   -1.3853 H   0  0  0  0  0
    4.5148    1.1114    1.0212 H   0  0  0  0  0
    3.0151    1.9631    0.8688 H   0  0  0  0  0
    0.4662    4.6602   -2.6780 H   0  0  0  0  0
   -1.6756    8.0517   -3.5295 H   0  0  0  0  0
   -0.1011    9.4928   -2.2343 H   0  0  0  0  0
    1.8434    8.4308   -1.0996 H   0  0  0  0  0
    8.1545    3.4947    1.6756 H   0  0  0  0  0
    9.9016    5.1968    1.2800 H   0  0  0  0  0
    7.9970    6.2715   -2.4301 H   0  0  0  0  0
    6.3012    4.5450   -2.0728 H   0  0  0  0  0
   10.4869    8.7453   -1.1499 H   0  0  0  0  0
    8.7586    8.4310   -0.9424 H   0  0  0  0  0
    9.6283    7.8670   -2.4206 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2011719

>  <PubChem CID>
70691539

>  <Formula>
C19H20N4O2S

>  <Molecular Weight>
368.455000

>  <IUPAC Name>
N-butyl-4-methoxy-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CCCCN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C19H20N4O2S/c1-3-4-12-23(18(24)14-7-9-16(25-2)10-8-14)19-22-21-17(26-19)15-6-5-11-20-13-15/h5-11,13H,3-4,12H2,1-2H3

>  <InChI Key>
AIAHCDISJNPEOK-UHFFFAOYSA-N

