
 CHEMBL111423

 51 52  0  0  0  0  0  0  0  0999 V2000
    0.6718    1.0788    1.6220 C   0  0  0  0  0
    2.1888    1.1627    1.5612 C   0  0  0  0  0
    2.6885    1.2675    0.1144 C   0  0  0  0  0
    4.2034    1.3633    0.0598 C   0  0  0  0  0
    4.8492    2.6234    0.1264 C   0  0  0  0  0
    6.2408    2.6992    0.2383 C   0  0  0  0  0
    6.9964    1.5681    0.3178 N   0  0  0  0  0
    6.4006    0.3529    0.2162 C   0  0  0  0  0
    5.0211    0.2140    0.0334 C   0  0  0  0  0
    4.4918   -1.1401   -0.2457 C   0  0  0  0  0
    4.5915   -2.0486    0.5632 O   0  0  0  0  0
    3.8118   -1.3925   -1.8501 S   0  0  0  0  0
    5.2817   -2.0316   -2.6952 C   0  0  0  0  0
    4.9719   -2.2874   -4.1603 C   0  0  0  0  0
    7.3330   -0.8218    0.3167 C   0  0  0  0  0
    7.0451    3.9414    0.2541 C   0  0  0  0  0
    6.7038    5.0650    1.0255 C   0  0  0  0  0
    7.4827    6.2279    0.9992 C   0  0  0  0  0
    8.6368    6.2812    0.2228 C   0  0  0  0  0
    9.0179    5.1713   -0.5226 C   0  0  0  0  0
    8.2302    4.0172   -0.5051 C   0  0  0  0  0
    4.0685    3.8463   -0.1067 C   0  0  0  0  0
    3.9861    4.3891   -1.1953 O   0  0  0  0  0
    3.4107    4.1737    1.0298 O   0  0  0  0  0
    2.4369    5.2203    0.8935 C   0  0  0  0  0
    3.0766    6.5758    1.1197 C   0  0  0  0  0
    0.3357    1.0391    2.6630 H   0  0  0  0  0
    0.3096    0.1793    1.1142 H   0  0  0  0  0
    0.2102    1.9518    1.1496 H   0  0  0  0  0
    2.6163    0.2766    2.0459 H   0  0  0  0  0
    2.5188    2.0267    2.1483 H   0  0  0  0  0
    2.2296    2.1286   -0.3846 H   0  0  0  0  0
    2.3194    0.4074   -0.4469 H   0  0  0  0  0
    5.6081   -2.9583   -2.2133 H   0  0  0  0  0
    6.0901   -1.2983   -2.6228 H   0  0  0  0  0
    4.2066   -3.0614   -4.2811 H   0  0  0  0  0
    5.8744   -2.6305   -4.6773 H   0  0  0  0  0
    4.6301   -1.3772   -4.6657 H   0  0  0  0  0
    7.0916   -1.4277    1.1950 H   0  0  0  0  0
    8.3693   -0.4832    0.4258 H   0  0  0  0  0
    7.2857   -1.4421   -0.5816 H   0  0  0  0  0
    5.8322    5.0515    1.6746 H   0  0  0  0  0
    7.1891    7.0904    1.5924 H   0  0  0  0  0
    9.2435    7.1827    0.2060 H   0  0  0  0  0
    9.9261    5.1978   -1.1188 H   0  0  0  0  0
    8.5500    3.1579   -1.0940 H   0  0  0  0  0
    1.6681    5.0420    1.6533 H   0  0  0  0  0
    1.9371    5.1732   -0.0814 H   0  0  0  0  0
    3.5633    6.6123    2.0993 H   0  0  0  0  0
    2.3267    7.3701    1.0680 H   0  0  0  0  0
    3.8486    6.7747    0.3702 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL111423

>  <PubChem CID>
10714291

>  <Formula>
C21H25NO3S

>  <Molecular Weight>
371.495000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1=C(C(=NC(=C1C(=O)SCC)C)C2=CC=CC=C2)C(=O)OCC

>  <Isomeric SMILES>
CCCC1=C(C(=NC(=C1C(=O)SCC)C)C2=CC=CC=C2)C(=O)OCC

>  <InChI Std. ID>
InChI=1S/C21H25NO3S/c1-5-11-16-17(21(24)26-7-3)14(4)22-19(15-12-9-8-10-13-15)18(16)20(23)25-6-2/h8-10,12-13H,5-7,11H2,1-4H3

>  <InChI Key>
COIYLGMUGWDDPB-UHFFFAOYSA-N

