
 CHEMBL3805879

 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.3045    1.4808    0.5365 C   0  0  0  0  0
    1.0213    1.4227    0.1074 C   0  0  0  0  0
    1.6340    0.1966   -0.1983 C   0  0  0  0  0
    0.8500   -0.9692   -0.0681 C   0  0  0  0  0
   -0.4920   -0.9227    0.3476 C   0  0  0  0  0
   -1.0570    0.3131    0.6557 C   0  0  0  0  0
   -1.1924   -2.1455    0.4180 N   0  0  0  0  0
   -2.5131   -2.3577    0.7992 C   0  0  0  0  0
   -3.2816   -1.4740    1.1758 O   0  0  0  0  0
   -2.9060   -3.7581    0.7073 C   0  0  0  0  0
   -2.0999   -4.7152    0.2873 N   0  0  0  0  0
   -2.7196   -5.9507    0.3022 N   0  0  0  0  0
   -3.9654   -5.8795    0.7276 C   0  0  0  0  0
   -4.4750   -4.2904    1.1386 S   0  0  0  0  0
   -4.8882   -7.0458    0.8698 C   0  0  0  0  0
   -5.1661   -7.7005   -0.4788 C   0  0  0  0  0
   -6.1190   -8.8484   -0.3189 C   0  0  0  0  0
   -6.6310   -9.2420    0.7145 O   0  0  0  0  0
   -6.3896   -9.4489   -1.4931 O   0  0  0  0  0
    3.0476    0.1392   -0.6392 C   0  0  0  0  0
    3.4694   -0.7540   -1.6436 C   0  0  0  0  0
    4.8045   -0.8030   -2.0589 C   0  0  0  0  0
    5.7342    0.0493   -1.4812 C   0  0  0  0  0
    5.3561    0.9453   -0.4929 C   0  0  0  0  0
    4.0232    0.9847   -0.0721 C   0  0  0  0  0
    7.0111    0.0070   -1.8829 F   0  0  0  0  0
   -0.7575    2.4405    0.7735 H   0  0  0  0  0
    1.5689    2.3573    0.0040 H   0  0  0  0  0
    1.3028   -1.9346   -0.2846 H   0  0  0  0  0
   -2.0849    0.4126    0.9880 H   0  0  0  0  0
   -0.6853   -2.9843    0.1470 H   0  0  0  0  0
   -5.8331   -6.7405    1.3374 H   0  0  0  0  0
   -4.4297   -7.7729    1.5520 H   0  0  0  0  0
   -4.2364   -8.0815   -0.9164 H   0  0  0  0  0
   -5.6109   -6.9750   -1.1694 H   0  0  0  0  0
   -7.0112  -10.1716   -1.2627 H   0  0  0  0  0
    2.7556   -1.4162   -2.1290 H   0  0  0  0  0
    5.1194   -1.4963   -2.8321 H   0  0  0  0  0
    6.0962    1.6055   -0.0523 H   0  0  0  0  0
    3.7550    1.6837    0.7178 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  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 32  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3805879

>  <PubChem CID>
127048827

>  <Formula>
C18H14FN3O3S

>  <Molecular Weight>
371.386000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C18H14FN3O3S/c19-13-6-4-11(5-7-13)12-2-1-3-14(10-12)20-17(25)18-22-21-15(26-18)8-9-16(23)24/h1-7,10H,8-9H2,(H,20,25)(H,23,24)

>  <InChI Key>
LBXXTDSJYRFPFG-UHFFFAOYSA-N

