
 CHEMBL39835

 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.8102    1.8014    0.2702 C   0  0  0  0  0
    0.5221    2.1878    0.4526 C   0  0  0  0  0
    0.9894    3.3553   -0.1364 C   0  0  0  0  0
    0.1523    4.1425   -0.9144 C   0  0  0  0  0
   -1.1740    3.7507   -1.1070 C   0  0  0  0  0
   -1.6686    2.5803   -0.5098 C   0  0  0  0  0
   -3.0221    2.2678   -0.7520 N   0  0  0  0  0
   -3.7651    1.2391   -0.2012 C   0  0  0  0  0
   -3.3685    0.4020    0.6032 O   0  0  0  0  0
   -5.1759    1.1502   -0.6678 C   0  0  0  0  0
   -5.8219   -0.0790   -0.6021 C   0  0  0  0  0
   -7.0823   -0.3030   -1.0562 N   0  0  0  0  0
   -7.7475    0.7532   -1.5723 C   0  0  0  0  0
   -7.2025    2.0284   -1.6377 C   0  0  0  0  0
   -5.8993    2.2300   -1.1807 C   0  0  0  0  0
   -9.3909    0.4628   -2.1831 S   0  0  0  0  0
   -9.0043   -0.8550   -3.3772 C   0  0  0  0  0
   -8.1462   -0.3580   -4.5187 C   0  0  0  0  0
   -7.7362    0.7709   -4.7379 O   0  0  0  0  0
   -7.8505   -1.3524   -5.3871 O   0  0  0  0  0
    2.2625    3.7274    0.0465 F   0  0  0  0  0
   -1.1415    0.8801    0.7393 H   0  0  0  0  0
    1.1939    1.5812    1.0518 H   0  0  0  0  0
    0.5340    5.0536   -1.3634 H   0  0  0  0  0
   -1.8160    4.3812   -1.7169 H   0  0  0  0  0
   -3.4758    2.8634   -1.4302 H   0  0  0  0  0
   -5.3284   -0.9532   -0.1822 H   0  0  0  0  0
   -7.7703    2.8531   -2.0579 H   0  0  0  0  0
   -5.4898    3.2335   -1.2234 H   0  0  0  0  0
   -9.9503   -1.2141   -3.7927 H   0  0  0  0  0
   -8.4992   -1.6844   -2.8743 H   0  0  0  0  0
   -7.3080   -0.9152   -6.0773 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 17 31  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL39835

>  <PubChem CID>
10018018

>  <Formula>
C14H11FN2O3S

>  <Molecular Weight>
306.311000

>  <IUPAC Name>
2-[5-[(4-fluorophenyl)carbamoyl]pyridin-2-yl]sulfanylacetic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC=C1NC(=O)C2=CN=C(C=C2)SCC(=O)O)F

>  <Isomeric SMILES>
C1=CC(=CC=C1NC(=O)C2=CN=C(C=C2)SCC(=O)O)F

>  <InChI Std. ID>
InChI=1S/C14H11FN2O3S/c15-10-2-4-11(5-3-10)17-14(20)9-1-6-12(16-7-9)21-8-13(18)19/h1-7H,8H2,(H,17,20)(H,18,19)

>  <InChI Key>
AIDNQXLLHNXJPG-UHFFFAOYSA-N

