
 CHEMBL323403

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.3421   -0.9046    0.9613 C   0  0  0  0  0
    2.3650   -0.1586   -0.3662 C   0  0  0  0  0
    2.8286    1.2780   -0.2047 C   0  0  0  0  0
    1.8843    2.3362   -0.1791 C   0  0  0  0  0
    2.2898    3.6535    0.0592 C   0  0  0  0  0
    3.5971    3.9427    0.2983 N   0  0  0  0  0
    4.5212    2.9467    0.2770 C   0  0  0  0  0
    4.1857    1.6156   -0.0054 C   0  0  0  0  0
    5.2865    0.6256   -0.0664 C   0  0  0  0  0
    6.0101    0.4210    0.8970 O   0  0  0  0  0
    5.5655   -0.1691   -1.6074 S   0  0  0  0  0
    6.8372    0.9298   -2.2783 C   0  0  0  0  0
    7.2675    0.4368   -3.6488 C   0  0  0  0  0
    5.9251    3.3860    0.5886 C   0  0  0  0  0
    1.4084    4.8443    0.0606 C   0  0  0  0  0
    0.1688    4.8793    0.7239 C   0  0  0  0  0
   -0.6567    6.0077    0.6662 C   0  0  0  0  0
   -0.2450    7.1409   -0.0280 C   0  0  0  0  0
    0.9957    7.1507   -0.6561 C   0  0  0  0  0
    1.8107    6.0156   -0.6103 C   0  0  0  0  0
    0.4768    2.0715   -0.4992 C   0  0  0  0  0
   -0.0254    2.3167   -1.5818 O   0  0  0  0  0
   -0.0912    1.4997    0.6246 O   0  0  0  0  0
   -1.4345    1.0783    0.6080 C   0  0  0  0  0
   -2.1231    1.1993    1.8156 C   0  0  0  0  0
   -3.4449    0.7639    1.9020 C   0  0  0  0  0
   -4.0673    0.2014    0.7870 C   0  0  0  0  0
   -3.3664    0.0661   -0.4124 C   0  0  0  0  0
   -2.0419    0.4959   -0.5029 C   0  0  0  0  0
    1.9711   -1.9238    0.8132 H   0  0  0  0  0
    1.6884   -0.4087    1.6863 H   0  0  0  0  0
    3.3408   -0.9729    1.4039 H   0  0  0  0  0
    1.3666   -0.2056   -0.8134 H   0  0  0  0  0
    2.9854   -0.6973   -1.0833 H   0  0  0  0  0
    7.6971    0.9579   -1.6021 H   0  0  0  0  0
    6.4305    1.9417   -2.3661 H   0  0  0  0  0
    7.7412   -0.5491   -3.5899 H   0  0  0  0  0
    7.9963    1.1292   -4.0826 H   0  0  0  0  0
    6.4201    0.3743   -4.3407 H   0  0  0  0  0
    6.2618    2.9502    1.5339 H   0  0  0  0  0
    5.9737    4.4755    0.6932 H   0  0  0  0  0
    6.6127    3.1054   -0.2134 H   0  0  0  0  0
   -0.1799    4.0309    1.3059 H   0  0  0  0  0
   -1.6224    5.9983    1.1657 H   0  0  0  0  0
   -0.8870    8.0165   -0.0734 H   0  0  0  0  0
    1.3315    8.0379   -1.1862 H   0  0  0  0  0
    2.7774    6.0465   -1.1111 H   0  0  0  0  0
   -1.6353    1.6286    2.6857 H   0  0  0  0  0
   -3.9895    0.8595    2.8377 H   0  0  0  0  0
   -5.0985   -0.1366    0.8529 H   0  0  0  0  0
   -3.8515   -0.3768   -1.2787 H   0  0  0  0  0
   -1.5089    0.3693   -1.4403 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  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  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL323403

>  <PubChem CID>
44338456

>  <Formula>
C24H23NO3S

>  <Molecular Weight>
405.512000

>  <IUPAC Name>
phenyl 4-ethyl-5-ethylsulfanylcarbonyl-6-methyl-2-phenylpyridine-3-carboxylate

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=C(C(=NC(=C1C(=O)SCC)C)C2=CC=CC=C2)C(=O)OC3=CC=CC=C3

>  <Isomeric SMILES>
CCC1=C(C(=NC(=C1C(=O)SCC)C)C2=CC=CC=C2)C(=O)OC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C24H23NO3S/c1-4-19-20(24(27)29-5-2)16(3)25-22(17-12-8-6-9-13-17)21(19)23(26)28-18-14-10-7-11-15-18/h6-15H,4-5H2,1-3H3

>  <InChI Key>
AAZKGUGXKRQXGQ-UHFFFAOYSA-N

