
 CHEMBL3806055

 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.0032    2.5118   -0.5374 C   0  0  0  0  0
   -0.5247    3.8711   -0.9562 C   0  0  0  0  0
    0.8209    4.2336   -0.7813 C   0  0  0  0  0
    1.2643    5.5156   -1.1135 C   0  0  0  0  0
    0.3429    6.4461   -1.6083 C   0  0  0  0  0
   -0.9950    6.0928   -1.7926 C   0  0  0  0  0
   -1.4285    4.8106   -1.4631 C   0  0  0  0  0
    2.5970    5.9449   -0.9745 N   0  0  0  0  0
    3.7309    5.1753   -0.7420 C   0  0  0  0  0
    3.7357    3.9524   -0.6190 O   0  0  0  0  0
    4.9396    5.9878   -0.7175 C   0  0  0  0  0
    4.9083    7.3051   -0.6488 N   0  0  0  0  0
    6.1699    7.8499   -0.7171 N   0  0  0  0  0
    7.1112    6.9345   -0.8675 C   0  0  0  0  0
    6.5079    5.3213   -0.8629 S   0  0  0  0  0
    8.5501    7.2948   -1.0894 C   0  0  0  0  0
    9.3750    6.1288   -1.0876 O   0  0  0  0  0
   10.6942    6.3256   -1.4032 C   0  0  0  0  0
   11.2970    7.5556   -1.6724 C   0  0  0  0  0
   12.6578    7.6215   -1.9881 C   0  0  0  0  0
   13.4391    6.4615   -2.0301 C   0  0  0  0  0
   12.8325    5.2294   -1.7636 C   0  0  0  0  0
   11.4704    5.1656   -1.4502 C   0  0  0  0  0
   14.9045    6.5480   -2.3771 C   0  0  0  0  0
   15.1357    6.4903   -3.8841 C   0  0  0  0  0
   16.5950    6.6511   -4.2013 C   0  0  0  0  0
   17.4369    7.2173   -3.5263 O   0  0  0  0  0
   16.9197    6.1234   -5.3975 O   0  0  0  0  0
   -0.1882    1.7812   -0.5629 H   0  0  0  0  0
   -1.7861    2.1508   -1.2125 H   0  0  0  0  0
   -1.4032    2.5560    0.4805 H   0  0  0  0  0
    1.5010    3.4994   -0.3600 H   0  0  0  0  0
    0.6553    7.4524   -1.8760 H   0  0  0  0  0
   -1.6995    6.8180   -2.1919 H   0  0  0  0  0
   -2.4752    4.5483   -1.5998 H   0  0  0  0  0
    2.7785    6.9318   -1.1381 H   0  0  0  0  0
    8.8658    7.9744   -0.2888 H   0  0  0  0  0
    8.6107    7.8011   -2.0608 H   0  0  0  0  0
   10.7462    8.4895   -1.6459 H   0  0  0  0  0
   13.1059    8.5912   -2.1964 H   0  0  0  0  0
   13.4125    4.3099   -1.7933 H   0  0  0  0  0
   11.0140    4.2010   -1.2413 H   0  0  0  0  0
   15.4513    5.7366   -1.8794 H   0  0  0  0  0
   15.3160    7.4761   -1.9587 H   0  0  0  0  0
   14.5870    7.2855   -4.4013 H   0  0  0  0  0
   14.7909    5.5250   -4.2731 H   0  0  0  0  0
   17.8765    6.3131   -5.4929 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3806055

>  <PubChem CID>
127049161

>  <Formula>
C20H19N3O4S

>  <Molecular Weight>
397.449000

>  <IUPAC Name>
3-[4-[[5-[(3-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]phenyl]propanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)C2=NN=C(S2)COC3=CC=C(C=C3)CCC(=O)O

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)C2=NN=C(S2)COC3=CC=C(C=C3)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H19N3O4S/c1-13-3-2-4-15(11-13)21-19(26)20-23-22-17(28-20)12-27-16-8-5-14(6-9-16)7-10-18(24)25/h2-6,8-9,11H,7,10,12H2,1H3,(H,21,26)(H,24,25)

>  <InChI Key>
ARDGJUQITBHNLR-UHFFFAOYSA-N

