
 CHEMBL3658272

 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.0853   -0.1403   -4.3602 C   0  0  0  0  0
   -6.6015   -0.1532   -5.6599 C   0  0  0  0  0
   -6.4549    0.9670   -6.4775 C   0  0  0  0  0
   -5.7923    2.1009   -6.0123 C   0  0  0  0  0
   -5.2722    2.1139   -4.7162 C   0  0  0  0  0
   -5.4232    0.9980   -3.8818 C   0  0  0  0  0
   -4.8457    1.0548   -2.5097 C   0  0  0  0  0
   -3.8731    1.7851   -2.3175 O   0  0  0  0  0
   -5.4708    0.1775   -1.4371 C   0  0  0  0  0
   -5.2451    0.8718    0.2304 S   0  0  0  0  0
   -6.0755    2.4329    0.0174 C   0  0  0  0  0
   -7.1115    2.4897   -0.8481 N   0  0  0  0  0
   -7.7463    3.6847   -0.9748 C   0  0  0  0  0
   -7.4099    4.8331   -0.2640 C   0  0  0  0  0
   -6.3241    4.7488    0.6092 C   0  0  0  0  0
   -5.6560    3.5309    0.7595 C   0  0  0  0  0
   -8.2205    6.0622   -0.4880 C   0  0  0  0  0
   -8.8872    6.1257   -1.5144 O   0  0  0  0  0
   -8.1593    7.0233    0.5073 N   0  0  0  0  0
   -8.8514    8.2545    0.5520 C   0  0  0  0  0
   -9.8013    8.6556   -0.3916 C   0  0  0  0  0
  -10.4455    9.8910   -0.2673 C   0  0  0  0  0
  -10.1344   10.7264    0.7964 C   0  0  0  0  0
   -9.1945   10.3480    1.7445 C   0  0  0  0  0
   -8.5574    9.1101    1.6255 C   0  0  0  0  0
  -10.7483   11.9112    0.9111 F   0  0  0  0  0
   -7.1546    0.9433   -8.2332 Br  0  0  0  0  0
   -6.1967   -1.0323   -3.7502 H   0  0  0  0  0
   -7.1105   -1.0412   -6.0265 H   0  0  0  0  0
   -5.6727    2.9761   -6.6461 H   0  0  0  0  0
   -4.7521    2.9999   -4.3555 H   0  0  0  0  0
   -4.9822   -0.8010   -1.4697 H   0  0  0  0  0
   -6.5411    0.0381   -1.6158 H   0  0  0  0  0
   -8.5703    3.6843   -1.6861 H   0  0  0  0  0
   -5.9572    5.6045    1.1646 H   0  0  0  0  0
   -4.8105    3.4504    1.4360 H   0  0  0  0  0
   -7.5819    6.8353    1.3127 H   0  0  0  0  0
  -10.0748    8.0263   -1.2328 H   0  0  0  0  0
  -11.1875   10.2002   -0.9960 H   0  0  0  0  0
   -8.9623   11.0168    2.5678 H   0  0  0  0  0
   -7.8227    8.8330    2.3768 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  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 27  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3658272

>  <PubChem CID>
91937265

>  <Formula>
C20H14BrFN2O2S

>  <Molecular Weight>
445.306000

>  <IUPAC Name>
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC=C1C(=O)CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)Br

>  <Isomeric SMILES>
C1=CC(=CC=C1C(=O)CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)Br

>  <InChI Std. ID>
InChI=1S/C20H14BrFN2O2S/c21-15-4-1-13(2-5-15)18(25)12-27-19-10-3-14(11-23-19)20(26)24-17-8-6-16(22)7-9-17/h1-11H,12H2,(H,24,26)

>  <InChI Key>
AHEAZFZDCZZEQU-UHFFFAOYSA-N

