
 CHEMBL3342311

 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.7386   -0.7916   -0.4701 C   0  0  0  0  0
   -1.2939   -2.0642   -0.4258 C   0  0  0  0  0
   -0.4639   -3.1849   -0.4644 C   0  0  0  0  0
    0.9342   -3.0477   -0.5561 C   0  0  0  0  0
    1.5033   -1.7566   -0.6071 C   0  0  0  0  0
    0.6452   -0.6385   -0.5547 C   0  0  0  0  0
    2.9879   -1.4976   -0.7242 C   0  0  0  0  0
    3.7872   -1.3370    0.9019 S   0  0  0  0  0
    5.4684   -1.3700    0.3290 C   0  0  0  0  0
    5.8414   -0.4043   -0.5443 N   0  0  0  0  0
    7.1016   -0.4700   -1.0382 C   0  0  0  0  0
    7.9885   -1.4874   -0.7260 C   0  0  0  0  0
    7.6004   -2.4582    0.1953 C   0  0  0  0  0
    6.3198   -2.3902    0.7421 C   0  0  0  0  0
    9.2812   -1.5500   -1.4301 C   0  0  0  0  0
   10.0229   -0.5806   -1.3727 O   0  0  0  0  0
    9.4562   -2.7212   -2.1422 N   0  0  0  0  0
   10.5521   -3.0756   -2.9536 C   0  0  0  0  0
   11.7174   -2.3126   -3.0677 C   0  0  0  0  0
   12.7628   -2.7404   -3.8931 C   0  0  0  0  0
   12.6396   -3.9274   -4.6032 C   0  0  0  0  0
   11.4894   -4.6979   -4.5049 C   0  0  0  0  0
   10.4466   -4.2728   -3.6786 C   0  0  0  0  0
   13.6421   -4.3359   -5.3915 F   0  0  0  0  0
    1.7703   -4.2822   -0.5927 C   0  0  0  0  0
    2.9554   -4.3851   -0.3365 O   0  0  0  0  0
    1.0711   -5.3570   -1.0049 O   0  0  0  0  0
   -1.3808    0.0852   -0.4373 H   0  0  0  0  0
   -2.3718   -2.1876   -0.3579 H   0  0  0  0  0
   -0.9213   -4.1711   -0.4178 H   0  0  0  0  0
    1.0596    0.3688   -0.5827 H   0  0  0  0  0
    3.1454   -0.5660   -1.2820 H   0  0  0  0  0
    3.4696   -2.2741   -1.3267 H   0  0  0  0  0
    7.3699    0.3189   -1.7363 H   0  0  0  0  0
    8.2772   -3.2558    0.4885 H   0  0  0  0  0
    5.9832   -3.1400    1.4519 H   0  0  0  0  0
    8.6789   -3.3715   -2.1466 H   0  0  0  0  0
   11.8463   -1.3823   -2.5226 H   0  0  0  0  0
   13.6703   -2.1516   -3.9819 H   0  0  0  0  0
   11.4109   -5.6212   -5.0697 H   0  0  0  0  0
    9.5517   -4.8865   -3.6165 H   0  0  0  0  0
    1.7297   -6.0822   -1.0073 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342311

>  <PubChem CID>
46897449

>  <Formula>
C20H15FN2O3S

>  <Molecular Weight>
382.409000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C(=C1)CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C(=C1)CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H15FN2O3S/c21-15-6-8-16(9-7-15)23-19(24)13-5-10-18(22-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11H,12H2,(H,23,24)(H,25,26)

>  <InChI Key>
AXXQRZSDTMJHHP-UHFFFAOYSA-N

