
 CHEMBL3658335

 46 49  0  0  0  0  0  0  0  0999 V2000
   -2.1690   12.8745    3.8938 C   0  0  0  0  0
   -0.7632   12.6059    3.3655 C   0  0  0  0  0
   -0.8417   12.3911    1.9370 O   0  0  0  0  0
   -2.1251   11.9469    1.7352 C   0  0  0  0  0
   -2.9453   12.1908    2.8330 C   0  0  0  0  0
   -4.2936   11.8775    2.8084 C   0  0  0  0  0
   -4.8087   11.3013    1.6467 C   0  0  0  0  0
   -3.9877   11.0488    0.5380 C   0  0  0  0  0
   -2.6196   11.3666    0.5767 C   0  0  0  0  0
   -1.7962   11.0679   -0.6247 C   0  0  0  0  0
   -2.3623   11.0522   -1.7193 O   0  0  0  0  0
   -0.3170   10.7763   -0.4621 C   0  0  0  0  0
    0.0984    9.1972   -1.2771 S   0  0  0  0  0
    1.8289    9.0981   -0.8703 C   0  0  0  0  0
    2.4417   10.2013   -0.3900 N   0  0  0  0  0
    3.7629   10.1067   -0.0955 C   0  0  0  0  0
    4.5100    8.9439   -0.2331 C   0  0  0  0  0
    3.8604    7.8199   -0.7475 C   0  0  0  0  0
    2.5024    7.8980   -1.0668 C   0  0  0  0  0
    5.9445    8.9753    0.1573 C   0  0  0  0  0
    6.5104   10.0622    0.1699 O   0  0  0  0  0
    6.5002    7.7556    0.4983 N   0  0  0  0  0
    7.8319    7.4982    0.8867 C   0  0  0  0  0
    8.8096    8.4842    1.0424 C   0  0  0  0  0
   10.1102    8.1373    1.4231 C   0  0  0  0  0
   10.4317    6.8041    1.6412 C   0  0  0  0  0
    9.4753    5.8102    1.4941 C   0  0  0  0  0
    8.1747    6.1571    1.1222 C   0  0  0  0  0
   11.6793    6.4730    1.9972 F   0  0  0  0  0
   -6.6467   10.8625    1.5635 Br  0  0  0  0  0
   -2.3175   12.4555    4.8922 H   0  0  0  0  0
   -2.3934   13.9457    3.8953 H   0  0  0  0  0
   -0.3349   11.7010    3.8164 H   0  0  0  0  0
   -0.0850   13.4399    3.5721 H   0  0  0  0  0
   -4.9302   12.0900    3.6617 H   0  0  0  0  0
   -4.4113   10.6039   -0.3613 H   0  0  0  0  0
   -0.0439   10.6618    0.5865 H   0  0  0  0  0
    0.2425   11.6067   -0.9038 H   0  0  0  0  0
    4.2115   11.0268    0.2727 H   0  0  0  0  0
    4.3832    6.8884   -0.9371 H   0  0  0  0  0
    1.9852    7.0312   -1.4676 H   0  0  0  0  0
    5.8940    6.9488    0.5023 H   0  0  0  0  0
    8.5939    9.5363    0.8815 H   0  0  0  0  0
   10.8699    8.9025    1.5467 H   0  0  0  0  0
    9.7461    4.7737    1.6670 H   0  0  0  0  0
    7.4403    5.3645    1.0083 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3658335

>  <PubChem CID>
91937328

>  <Formula>
C22H16BrFN2O3S

>  <Molecular Weight>
487.343000

>  <IUPAC Name>
6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COC2=C1C=C(C=C2C(=O)CSC3=NC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)Br

>  <Isomeric SMILES>
C1COC2=C1C=C(C=C2C(=O)CSC3=NC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)Br

>  <InChI Std. ID>
InChI=1S/C22H16BrFN2O3S/c23-15-9-13-7-8-29-21(13)18(10-15)19(27)12-30-20-6-1-14(11-25-20)22(28)26-17-4-2-16(24)3-5-17/h1-6,9-11H,7-8,12H2,(H,26,28)

>  <InChI Key>
AFLZPOJKVQYXHK-UHFFFAOYSA-N

