
 CHEMBL557312

 40 43  0  0  0  0  0  0  0  0999 V2000
    5.0426   -3.1927   -2.8746 C   0  0  0  0  0
    4.2771   -3.3284   -4.1653 C   0  0  0  0  0
    4.9760   -3.1716   -5.3769 C   0  0  0  0  0
    4.3226   -3.2840   -6.6033 C   0  0  0  0  0
    2.9639   -3.5697   -6.6392 C   0  0  0  0  0
    2.2571   -3.7313   -5.4466 C   0  0  0  0  0
    2.8903   -3.6009   -4.1937 C   0  0  0  0  0
    2.1015   -3.7392   -2.9585 C   0  0  0  0  0
    2.4704   -4.3761   -1.8625 N   0  0  0  0  0
    1.5184   -4.2983   -0.8608 N   0  0  0  0  0
    0.4704   -3.5949   -1.2288 C   0  0  0  0  0
    0.5597   -2.9852   -2.8135 S   0  0  0  0  0
   -0.6052   -3.3889   -0.3988 N   0  0  0  0  0
   -1.7136   -2.6227   -0.6818 C   0  0  0  0  0
   -1.9189   -1.9645   -1.6931 O   0  0  0  0  0
   -2.7453   -2.5733    0.3916 C   0  0  0  0  0
   -3.0135   -3.6697    1.2199 C   0  0  0  0  0
   -4.0015   -3.5658    2.2000 C   0  0  0  0  0
   -4.7469   -2.3891    2.3334 C   0  0  0  0  0
   -4.4820   -1.2973    1.5116 C   0  0  0  0  0
   -3.4871   -1.3908    0.5373 C   0  0  0  0  0
   -5.7545   -2.2365    3.2505 O   0  0  0  0  0
   -6.1786   -3.5002    3.7739 C   0  0  0  0  0
   -4.9781   -4.3528    4.1496 C   0  0  0  0  0
   -4.1973   -4.6699    2.9902 O   0  0  0  0  0
    6.0797   -2.8884   -3.0546 H   0  0  0  0  0
    5.0725   -4.1508   -2.3463 H   0  0  0  0  0
    4.5890   -2.4280   -2.2361 H   0  0  0  0  0
    6.0422   -2.9534   -5.3714 H   0  0  0  0  0
    4.8757   -3.1519   -7.5293 H   0  0  0  0  0
    2.4503   -3.6662   -7.5929 H   0  0  0  0  0
    1.1957   -3.9656   -5.5104 H   0  0  0  0  0
   -0.4908   -3.8091    0.5115 H   0  0  0  0  0
   -2.4876   -4.6125    1.1061 H   0  0  0  0  0
   -5.0587   -0.3819    1.6157 H   0  0  0  0  0
   -3.2955   -0.5402   -0.1153 H   0  0  0  0  0
   -6.7947   -3.3028    4.6566 H   0  0  0  0  0
   -6.8057   -3.9965    3.0229 H   0  0  0  0  0
   -5.3083   -5.2961    4.5954 H   0  0  0  0  0
   -4.3326   -3.8395    4.8731 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 25  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 35  1  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 37  1  0  0  0
 23 38  1  0  0  0
 24 25  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL557312

>  <PubChem CID>
45273534

>  <Formula>
C18H15N3O3S

>  <Molecular Weight>
353.396000

>  <IUPAC Name>
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC=C1C2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)OCCO4

>  <Isomeric SMILES>
CC1=CC=CC=C1C2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)OCCO4

>  <InChI Std. ID>
InChI=1S/C18H15N3O3S/c1-11-4-2-3-5-13(11)17-20-21-18(25-17)19-16(22)12-6-7-14-15(10-12)24-9-8-23-14/h2-7,10H,8-9H2,1H3,(H,19,21,22)

>  <InChI Key>
BAIUZEKJBYRNJE-UHFFFAOYSA-N

