
 CHEMBL2391832

 40 43  0  0  0  0  0  0  0  0999 V2000
   -1.3733    0.3739   -2.1146 C   0  0  0  0  0
   -0.7240   -0.8054   -1.7627 C   0  0  0  0  0
    0.5943   -0.7632   -1.3046 C   0  0  0  0  0
    1.2842    0.4561   -1.1835 C   0  0  0  0  0
    0.6257    1.6298   -1.5667 C   0  0  0  0  0
   -0.6981    1.5899   -2.0201 C   0  0  0  0  0
    2.6670    0.4274   -0.7046 C   0  0  0  0  0
    3.3187    1.3872    0.0617 C   0  0  0  0  0
    4.9008    0.8051    0.4621 S   0  0  0  0  0
    4.6280   -0.5788   -0.4805 C   0  0  0  0  0
    3.4498   -0.6789   -1.0247 N   0  0  0  0  0
    5.6862   -1.4335   -0.5477 N   0  0  0  0  0
    5.6451   -2.6134   -1.2543 C   0  0  0  0  0
    4.6929   -3.0347   -1.9018 O   0  0  0  0  0
    6.8855   -3.3606   -1.1518 C   0  0  0  0  0
    7.2268   -4.6142   -1.6232 C   0  0  0  0  0
    8.5644   -4.8492   -1.2286 C   0  0  0  0  0
    8.9660   -3.7237   -0.5491 C   0  0  0  0  0
    7.9571   -2.8152   -0.4890 O   0  0  0  0  0
    2.8468    2.6376    0.6293 C   0  0  0  0  0
    1.7125    2.7888    1.0761 O   0  0  0  0  0
    3.7492    3.8200    0.7019 C   0  0  0  0  0
    4.7452    4.0617   -0.2367 C   0  0  0  0  0
    5.5994    5.1134   -0.1802 N   0  0  0  0  0
    5.4326    5.9798    0.8429 C   0  0  0  0  0
    4.4446    5.8499    1.8054 C   0  0  0  0  0
    3.5870    4.7541    1.7292 C   0  0  0  0  0
   -2.4004    0.3450   -2.4672 H   0  0  0  0  0
   -1.2376   -1.7595   -1.8454 H   0  0  0  0  0
    1.0907   -1.6977   -1.0436 H   0  0  0  0  0
    1.1208    2.5954   -1.5254 H   0  0  0  0  0
   -1.2024    2.5106   -2.3011 H   0  0  0  0  0
    6.5313   -1.1967   -0.0477 H   0  0  0  0  0
    6.5709   -5.2716   -2.1789 H   0  0  0  0  0
    9.1618   -5.7302   -1.4179 H   0  0  0  0  0
    9.8901   -3.4315   -0.0693 H   0  0  0  0  0
    4.9030    3.4156   -1.0958 H   0  0  0  0  0
    6.1326    6.8110    0.8661 H   0  0  0  0  0
    4.3439    6.5841    2.5975 H   0  0  0  0  0
    2.8001    4.6296    2.4702 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  7  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 37  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 38  1  0  0  0
 26 27  2  0  0  0
 26 39  1  0  0  0
 27 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391832

>  <PubChem CID>
72197702

>  <Formula>
C20H13N3O3S

>  <Molecular Weight>
375.402000

>  <IUPAC Name>
N-[4-phenyl-5-(pyridine-3-carbonyl)-1,3-thiazol-2-yl]furan-2-carboxamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=C(SC(=N2)NC(=O)C3=CC=CO3)C(=O)C4=CN=CC=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=C(SC(=N2)NC(=O)C3=CC=CO3)C(=O)C4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H13N3O3S/c24-17(14-8-4-10-21-12-14)18-16(13-6-2-1-3-7-13)22-20(27-18)23-19(25)15-9-5-11-26-15/h1-12H,(H,22,23,25)

>  <InChI Key>
AEYQFNIOBKLRKL-UHFFFAOYSA-N

