
 CHEMBL3805888

 44 46  0  0  0  0  0  0  0  0999 V2000
    3.9887    5.7890   -2.0739 C   0  0  0  0  0
    3.3760    6.3516   -0.9533 C   0  0  0  0  0
    3.3878    5.6636    0.2567 C   0  0  0  0  0
    4.0124    4.4214    0.3305 C   0  0  0  0  0
    4.6374    3.8416   -0.7816 C   0  0  0  0  0
    4.6184    4.5398   -1.9902 C   0  0  0  0  0
    5.2503    2.5859   -0.5947 N   0  0  0  0  0
    5.9913    1.8399   -1.4976 C   0  0  0  0  0
    6.2165    2.1759   -2.6558 O   0  0  0  0  0
    6.5127    0.6109   -0.9096 C   0  0  0  0  0
    6.2463    0.2399    0.3291 N   0  0  0  0  0
    6.9308   -0.9060    0.6799 N   0  0  0  0  0
    7.6871   -1.3591   -0.3029 C   0  0  0  0  0
    7.5732   -0.4358   -1.7513 S   0  0  0  0  0
    8.6542   -2.4937   -0.1780 C   0  0  0  0  0
    7.9291   -3.7157   -0.3187 O   0  0  0  0  0
    8.6661   -4.8664   -0.2094 C   0  0  0  0  0
    8.0068   -6.0318   -0.6027 C   0  0  0  0  0
    8.6581   -7.2694   -0.5635 C   0  0  0  0  0
    9.9793   -7.3628   -0.1111 C   0  0  0  0  0
   10.6287   -6.1955    0.3063 C   0  0  0  0  0
    9.9786   -4.9570    0.2574 C   0  0  0  0  0
   10.7063   -8.6857   -0.0995 C   0  0  0  0  0
   10.1132   -9.6836    0.8853 C   0  0  0  0  0
   10.9124  -10.9506    0.8531 C   0  0  0  0  0
   10.7532  -11.8849    0.0837 O   0  0  0  0  0
   11.9126  -10.9624    1.7537 O   0  0  0  0  0
    4.0201    3.7716    1.5055 F   0  0  0  0  0
    3.9796    6.3227   -3.0220 H   0  0  0  0  0
    2.8919    7.3223   -1.0263 H   0  0  0  0  0
    2.9188    6.0842    1.1402 H   0  0  0  0  0
    5.0792    4.1431   -2.8901 H   0  0  0  0  0
    5.1668    2.1901    0.3430 H   0  0  0  0  0
    9.1126   -2.4295    0.8165 H   0  0  0  0  0
    9.4347   -2.4285   -0.9469 H   0  0  0  0  0
    6.9800   -5.9777   -0.9574 H   0  0  0  0  0
    8.1249   -8.1566   -0.8990 H   0  0  0  0  0
   11.6540   -6.2369    0.6697 H   0  0  0  0  0
   10.5338   -4.0894    0.5973 H   0  0  0  0  0
   11.7656   -8.5243    0.1388 H   0  0  0  0  0
   10.6953   -9.0990   -1.1161 H   0  0  0  0  0
    9.0750   -9.9348    0.6387 H   0  0  0  0  0
   10.1005   -9.2870    1.9066 H   0  0  0  0  0
   12.3560  -11.8255    1.6107 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3805888

>  <PubChem CID>
127051658

>  <Formula>
C19H16FN3O4S

>  <Molecular Weight>
401.412000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C19H16FN3O4S/c20-14-3-1-2-4-15(14)21-18(26)19-23-22-16(28-19)11-27-13-8-5-12(6-9-13)7-10-17(24)25/h1-6,8-9H,7,10-11H2,(H,21,26)(H,24,25)

>  <InChI Key>
INGBGXUKWXLGIA-UHFFFAOYSA-N

