
 CHEMBL3342292

 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.5154   -0.4891    2.4450 C   0  0  0  0  0
    0.5843   -1.0328    3.1153 C   0  0  0  0  0
    0.4196   -2.1870    3.8899 C   0  0  0  0  0
   -0.8362   -2.7936    4.0019 C   0  0  0  0  0
   -1.9309   -2.2366    3.3352 C   0  0  0  0  0
   -1.7879   -1.0744    2.5568 C   0  0  0  0  0
   -2.9783   -0.5458    1.7823 C   0  0  0  0  0
   -3.2580    1.2445    1.9856 S   0  0  0  0  0
   -4.6434    1.4601    0.8837 C   0  0  0  0  0
   -5.2442    0.3551    0.3938 N   0  0  0  0  0
   -6.3039    0.5331   -0.4339 C   0  0  0  0  0
   -6.7909    1.7749   -0.8217 C   0  0  0  0  0
   -6.1661    2.9057   -0.2956 C   0  0  0  0  0
   -5.0771    2.7449    0.5683 C   0  0  0  0  0
   -7.9461    1.8085   -1.7534 C   0  0  0  0  0
   -8.7104    0.8518   -1.7400 O   0  0  0  0  0
   -8.0183    2.9108   -2.5871 N   0  0  0  0  0
   -8.9640    3.1383   -3.6126 C   0  0  0  0  0
  -10.0197    2.2708   -3.9119 C   0  0  0  0  0
  -10.8943    2.5532   -4.9665 C   0  0  0  0  0
  -10.7170    3.7063   -5.7173 C   0  0  0  0  0
   -9.6832    4.5870   -5.4311 C   0  0  0  0  0
   -8.8075    4.3035   -4.3791 C   0  0  0  0  0
  -11.5508    3.9722   -6.7306 F   0  0  0  0  0
    1.5748   -2.7737    4.5787 N   0  0  0  0  0
    1.3935   -3.8147    5.2263 O   0  0  0  0  0
    2.6667   -2.1951    4.4692 O   0  0  0  0  0
   -0.3689    0.3968    1.8291 H   0  0  0  0  0
    1.5556   -0.5527    3.0144 H   0  0  0  0  0
   -0.9783   -3.6972    4.5912 H   0  0  0  0  0
   -2.9006   -2.7262    3.4187 H   0  0  0  0  0
   -3.8839   -1.0646    2.1166 H   0  0  0  0  0
   -2.8225   -0.7817    0.7234 H   0  0  0  0  0
   -6.7583   -0.3881   -0.7936 H   0  0  0  0  0
   -6.5202    3.9083   -0.5127 H   0  0  0  0  0
   -4.5829    3.6151    0.9908 H   0  0  0  0  0
   -7.2780    3.5960   -2.5258 H   0  0  0  0  0
  -10.1904    1.3581   -3.3497 H   0  0  0  0  0
  -11.7076    1.8744   -5.2033 H   0  0  0  0  0
   -9.5626    5.4844   -6.0293 H   0  0  0  0  0
   -8.0022    5.0039   -4.1743 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 25  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  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
M  CHG  2  25   1  27  -1
M  END

>  <Chemical Name>
CHEMBL3342292

>  <PubChem CID>
46897632

>  <Formula>
C19H14FN3O3S

>  <Molecular Weight>
383.397000

>  <IUPAC Name>
N-(4-fluorophenyl)-6-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC=C1CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC(=CC=C1CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C19H14FN3O3S/c20-15-4-6-16(7-5-15)22-19(24)14-3-10-18(21-11-14)27-12-13-1-8-17(9-2-13)23(25)26/h1-11H,12H2,(H,22,24)

>  <InChI Key>
ARSWLECEUGEWQH-UHFFFAOYSA-N

