
 CHEMBL2011712

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.4866    3.7232    2.4952 C   0  0  0  0  0
    2.2468    3.4876    1.1976 C   0  0  0  0  0
    3.4008    2.5056    1.3986 C   0  0  0  0  0
    4.0707    2.0690    0.0900 C   0  0  0  0  0
    4.9466    3.0767   -0.5240 N   0  0  0  0  0
    4.6779    3.6877   -1.7543 C   0  0  0  0  0
    5.5334    4.2429   -2.5834 N   0  0  0  0  0
    4.9373    4.7596   -3.7126 N   0  0  0  0  0
    3.6291    4.6020   -3.7107 C   0  0  0  0  0
    3.0606    3.7641   -2.3217 S   0  0  0  0  0
    2.7351    5.0426   -4.7851 C   0  0  0  0  0
    3.2702    5.3940   -6.0240 C   0  0  0  0  0
    2.5409    5.7978   -7.0955 N   0  0  0  0  0
    1.2050    5.8668   -6.9291 C   0  0  0  0  0
    0.5670    5.5569   -5.7418 C   0  0  0  0  0
    1.3431    5.1427   -4.6584 C   0  0  0  0  0
    6.2205    3.2175    0.0697 C   0  0  0  0  0
    6.5861    2.5219    1.0211 O   0  0  0  0  0
    7.1750    4.2661   -0.3737 C   0  0  0  0  0
    6.8082    5.6137   -0.2348 C   0  0  0  0  0
    7.6774    6.6190   -0.6569 C   0  0  0  0  0
    8.9201    6.2843   -1.1910 C   0  0  0  0  0
    9.3060    4.9456   -1.2901 C   0  0  0  0  0
    8.4428    3.9180   -0.8795 C   0  0  0  0  0
    8.8943    2.4882   -0.9762 C   0  0  0  0  0
    0.6472    4.4047    2.3250 H   0  0  0  0  0
    2.1361    4.1643    3.2574 H   0  0  0  0  0
    1.0830    2.7843    2.8890 H   0  0  0  0  0
    2.6273    4.4449    0.8255 H   0  0  0  0  0
    1.5466    3.0946    0.4516 H   0  0  0  0  0
    3.0069    1.6033    1.8839 H   0  0  0  0  0
    4.1363    2.9381    2.0862 H   0  0  0  0  0
    3.3214    1.7053   -0.6204 H   0  0  0  0  0
    4.6920    1.1903    0.3089 H   0  0  0  0  0
    4.3431    5.3543   -6.2060 H   0  0  0  0  0
    0.6436    6.1882   -7.8020 H   0  0  0  0  0
   -0.5118    5.6355   -5.6579 H   0  0  0  0  0
    0.8383    4.9104   -3.7248 H   0  0  0  0  0
    5.8422    5.8817    0.1832 H   0  0  0  0  0
    7.3841    7.6623   -0.5769 H   0  0  0  0  0
    9.5939    7.0672   -1.5301 H   0  0  0  0  0
   10.2863    4.7093   -1.6989 H   0  0  0  0  0
    8.1508    1.8818   -1.5029 H   0  0  0  0  0
    9.0633    2.0763    0.0239 H   0  0  0  0  0
    9.8344    2.4032   -1.5322 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  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  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 35  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 38  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 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2011712

>  <PubChem CID>
70693631

>  <Formula>
C19H20N4OS

>  <Molecular Weight>
352.456000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C3=CC=CC=C3C

>  <Isomeric SMILES>
CCCCN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C3=CC=CC=C3C

>  <InChI Std. ID>
InChI=1S/C19H20N4OS/c1-3-4-12-23(18(24)16-10-6-5-8-14(16)2)19-22-21-17(25-19)15-9-7-11-20-13-15/h5-11,13H,3-4,12H2,1-2H3

>  <InChI Key>
ACERZXQPHJZKLO-UHFFFAOYSA-N

