
 CHEMBL3658285

 43 45  0  0  0  0  0  0  0  0999 V2000
   -6.4526   -1.8169   -3.6765 C   0  0  0  0  0
   -6.6937   -2.5540   -4.8418 C   0  0  0  0  0
   -6.1136   -3.8189   -4.9886 C   0  0  0  0  0
   -5.2984   -4.3564   -3.9881 C   0  0  0  0  0
   -5.0712   -3.6169   -2.8229 C   0  0  0  0  0
   -5.6428   -2.3434   -2.6572 C   0  0  0  0  0
   -5.3629   -1.5951   -1.3876 C   0  0  0  0  0
   -4.6937   -2.1513   -0.5188 O   0  0  0  0  0
   -5.9231   -0.1892   -1.2671 C   0  0  0  0  0
   -5.5515    0.5941    0.3304 S   0  0  0  0  0
   -6.4317    2.1264    0.1060 C   0  0  0  0  0
   -6.7896    2.4718   -1.1528 N   0  0  0  0  0
   -7.4804    3.6289   -1.3086 C   0  0  0  0  0
   -7.8201    4.4750   -0.2619 C   0  0  0  0  0
   -7.4429    4.1023    1.0285 C   0  0  0  0  0
   -6.7337    2.9131    1.2128 C   0  0  0  0  0
   -8.6178    5.6859   -0.5613 C   0  0  0  0  0
   -9.3908    5.6314   -1.5129 O   0  0  0  0  0
   -8.3750    6.7795    0.2449 N   0  0  0  0  0
   -9.0596    8.0138    0.2131 C   0  0  0  0  0
  -10.2434    8.2237   -0.5017 C   0  0  0  0  0
  -10.8740    9.4717   -0.4808 C   0  0  0  0  0
  -10.3189   10.5084    0.2548 C   0  0  0  0  0
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   -8.5221    9.0704    0.9629 C   0  0  0  0  0
  -10.9202   11.7052    0.2712 F   0  0  0  0  0
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   -7.4505   -4.4147   -6.7745 O   0  0  0  0  0
   -6.9144   -0.8362   -3.5957 H   0  0  0  0  0
   -7.3265   -2.1333   -5.6221 H   0  0  0  0  0
   -4.8448   -5.3395   -4.0967 H   0  0  0  0  0
   -4.4410   -4.0407   -2.0409 H   0  0  0  0  0
   -7.0114   -0.2435   -1.3696 H   0  0  0  0  0
   -5.4862    0.4173   -2.0666 H   0  0  0  0  0
   -7.7597    3.8600   -2.3326 H   0  0  0  0  0
   -7.7243    4.6931    1.8947 H   0  0  0  0  0
   -6.4454    2.5978    2.2101 H   0  0  0  0  0
   -7.5700    6.7376    0.8586 H   0  0  0  0  0
  -10.7122    7.4310   -1.0778 H   0  0  0  0  0
  -11.7933    9.6337   -1.0341 H   0  0  0  0  0
   -8.7311   11.1450    1.5461 H   0  0  0  0  0
   -7.6049    8.9434    1.5316 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 27  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  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  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 36  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 37  1  0  0  0
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 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
M  CHG  2  27   1  29  -1
M  END

>  <Chemical Name>
CHEMBL3658285

>  <PubChem CID>
91937278

>  <Formula>
C20H14FN3O4S

>  <Molecular Weight>
411.407000

>  <IUPAC Name>
N-(4-fluorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC=C1C(=O)CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC(=CC=C1C(=O)CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C20H14FN3O4S/c21-15-4-6-16(7-5-15)23-20(26)14-3-10-19(22-11-14)29-12-18(25)13-1-8-17(9-2-13)24(27)28/h1-11H,12H2,(H,23,26)

>  <InChI Key>
BFMJGQGXQTYTGE-UHFFFAOYSA-N

