
 CHEMBL3805952

 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.7221    1.3138   -0.4525 C   0  0  0  0  0
    0.6615    1.1291   -0.5270 C   0  0  0  0  0
    1.3146    0.2899    0.3763 C   0  0  0  0  0
    0.5778   -0.3564    1.3667 C   0  0  0  0  0
   -0.8068   -0.1718    1.4427 C   0  0  0  0  0
   -1.4698    0.6725    0.5418 C   0  0  0  0  0
   -2.9606    0.8922    0.6443 C   0  0  0  0  0
   -3.3613    1.5720    1.9498 C   0  0  0  0  0
   -4.8469    1.7757    1.9872 C   0  0  0  0  0
   -5.5111    2.4097    1.1850 O   0  0  0  0  0
   -5.4328    1.1628    3.0327 O   0  0  0  0  0
    2.6749    0.2282    0.2505 O   0  0  0  0  0
    3.2663   -1.0372    0.5605 C   0  0  0  0  0
    4.7429   -0.9606    0.2984 C   0  0  0  0  0
    5.6488   -1.6448    0.9753 N   0  0  0  0  0
    6.9355   -1.3994    0.5361 N   0  0  0  0  0
    6.9530   -0.5379   -0.4626 C   0  0  0  0  0
    5.4101    0.0054   -0.9618 S   0  0  0  0  0
    8.1768   -0.0846   -1.1088 C   0  0  0  0  0
    8.1863    0.7467   -2.0146 O   0  0  0  0  0
    9.3172   -0.6944   -0.5972 N   0  0  0  0  0
   10.6559   -0.5038   -0.9965 C   0  0  0  0  0
   11.0543    0.3860   -1.9985 C   0  0  0  0  0
   12.4034    0.5057   -2.3298 C   0  0  0  0  0
   13.3633   -0.2520   -1.6745 C   0  0  0  0  0
   12.9871   -1.1405   -0.6760 C   0  0  0  0  0
   11.6351   -1.2650   -0.3373 C   0  0  0  0  0
   14.6578   -0.1333   -1.9987 F   0  0  0  0  0
   12.7683    1.3638   -3.2929 F   0  0  0  0  0
   -1.2061    1.9707   -1.1723 H   0  0  0  0  0
    1.2311    1.6450   -1.2964 H   0  0  0  0  0
    1.0497   -0.9816    2.1167 H   0  0  0  0  0
   -1.3623   -0.6823    2.2269 H   0  0  0  0  0
   -3.4669   -0.0769    0.5475 H   0  0  0  0  0
   -3.3077    1.4945   -0.2054 H   0  0  0  0  0
   -2.8790    2.5496    2.0632 H   0  0  0  0  0
   -3.0603    0.9683    2.8140 H   0  0  0  0  0
   -6.3845    1.3785    2.9365 H   0  0  0  0  0
    2.8273   -1.8261   -0.0619 H   0  0  0  0  0
    3.1285   -1.2775    1.6202 H   0  0  0  0  0
    9.1434   -1.3634    0.1494 H   0  0  0  0  0
   10.3547    1.0063   -2.5466 H   0  0  0  0  0
   13.7452   -1.7296   -0.1693 H   0  0  0  0  0
   11.3603   -1.9674    0.4469 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3805952

>  <PubChem CID>
127050770

>  <Formula>
C19H15F2N3O4S

>  <Molecular Weight>
419.403000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC(=CC=C1CCC(=O)O)OCC2=NN=C(S2)C(=O)NC3=CC(=C(C=C3)F)F

>  <Isomeric SMILES>
C1=CC(=CC=C1CCC(=O)O)OCC2=NN=C(S2)C(=O)NC3=CC(=C(C=C3)F)F

>  <InChI Std. ID>
InChI=1S/C19H15F2N3O4S/c20-14-7-4-12(9-15(14)21)22-18(27)19-24-23-16(29-19)10-28-13-5-1-11(2-6-13)3-8-17(25)26/h1-2,4-7,9H,3,8,10H2,(H,22,27)(H,25,26)

>  <InChI Key>
YCKOJEXQUBDOSS-UHFFFAOYSA-N

