
 CHEMBL163813

 66 67  0  0  0  0  0  0  0  0999 V2000
    5.1093   -2.0311   -4.3674 C   0  0  0  0  0
    6.0175   -1.4890   -3.2749 C   0  0  0  0  0
    5.9996    0.0382   -3.2432 C   0  0  0  0  0
    6.8841    0.5875   -2.1220 C   0  0  0  0  0
    6.9158    2.1171   -2.1505 C   0  0  0  0  0
    7.7076    2.6821   -0.9724 C   0  0  0  0  0
    7.8684    4.4787   -1.1749 S   0  0  0  0  0
    8.5491    4.8983    0.3886 C   0  0  0  0  0
    8.3356    4.2613    1.4087 O   0  0  0  0  0
    9.4447    6.0703    0.3847 C   0  0  0  0  0
    8.9110    7.3586    0.2880 C   0  0  0  0  0
    9.7045    8.4567    0.1854 N   0  0  0  0  0
   11.0567    8.3157    0.2327 C   0  0  0  0  0
   11.6411    7.0670    0.4551 C   0  0  0  0  0
   10.8404    5.9033    0.5074 C   0  0  0  0  0
   11.4665    4.5325    0.6748 C   0  0  0  0  0
   11.8229    3.8895   -0.6584 C   0  0  0  0  0
   13.0842    6.9757    0.7203 C   0  0  0  0  0
   13.8905    6.4564   -0.0297 O   0  0  0  0  0
   13.2890    7.4455    1.9725 O   0  0  0  0  0
   14.6054    7.2574    2.5161 C   0  0  0  0  0
   14.6087    5.9926    3.3682 C   0  0  0  0  0
   15.9528    5.7522    4.0302 C   0  0  0  0  0
   11.7845    9.5793   -0.0116 C   0  0  0  0  0
   11.3420   10.7776    0.5785 C   0  0  0  0  0
   11.9718   11.9918    0.3001 C   0  0  0  0  0
   13.0564   12.0423   -0.5698 C   0  0  0  0  0
   13.5105   10.8701   -1.1695 C   0  0  0  0  0
   12.8756    9.6530   -0.8976 C   0  0  0  0  0
   11.3922   13.4413    1.0250 Cl  0  0  0  0  0
    7.4379    7.6668    0.4022 C   0  0  0  0  0
    7.0551    7.9499    1.8486 C   0  0  0  0  0
    5.1438   -3.1248   -4.3817 H   0  0  0  0  0
    5.4197   -1.6680   -5.3524 H   0  0  0  0  0
    4.0711   -1.7261   -4.2006 H   0  0  0  0  0
    7.0400   -1.8447   -3.4476 H   0  0  0  0  0
    5.6937   -1.8874   -2.3065 H   0  0  0  0  0
    4.9708    0.3912   -3.1008 H   0  0  0  0  0
    6.3428    0.4279   -4.2094 H   0  0  0  0  0
    7.9045    0.2004   -2.2314 H   0  0  0  0  0
    6.5068    0.2399   -1.1528 H   0  0  0  0  0
    5.8884    2.5023   -2.1212 H   0  0  0  0  0
    7.3585    2.4406   -3.1014 H   0  0  0  0  0
    8.7097    2.2426   -0.9331 H   0  0  0  0  0
    7.1909    2.4505   -0.0355 H   0  0  0  0  0
   10.8015    3.8670    1.2343 H   0  0  0  0  0
   12.3632    4.5965    1.3008 H   0  0  0  0  0
   10.9368    3.7349   -1.2803 H   0  0  0  0  0
   12.2900    2.9136   -0.4921 H   0  0  0  0  0
   12.5235    4.5055   -1.2304 H   0  0  0  0  0
   14.8235    8.1331    3.1367 H   0  0  0  0  0
   15.3684    7.2166    1.7303 H   0  0  0  0  0
   14.3423    5.1271    2.7507 H   0  0  0  0  0
   13.8265    6.0663    4.1334 H   0  0  0  0  0
   16.7400    5.6202    3.2813 H   0  0  0  0  0
   15.9152    4.8477    4.6458 H   0  0  0  0  0
   16.2285    6.5910    4.6772 H   0  0  0  0  0
   10.4818   10.7632    1.2457 H   0  0  0  0  0
   13.5412   12.9885   -0.7938 H   0  0  0  0  0
   14.3470   10.9031   -1.8636 H   0  0  0  0  0
   13.2324    8.7654   -1.4194 H   0  0  0  0  0
    6.8119    6.8649    0.0058 H   0  0  0  0  0
    7.2144    8.5509   -0.2077 H   0  0  0  0  0
    7.6183    8.8004    2.2487 H   0  0  0  0  0
    7.2549    7.0851    2.4904 H   0  0  0  0  0
    5.9891    8.1874    1.9198 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL163813

>  <PubChem CID>
10719352

>  <Formula>
C26H34ClNO3S

>  <Molecular Weight>
476.072000

>  <IUPAC Name>
propyl 2-(3-chlorophenyl)-4,6-diethyl-5-hexylsulfanylcarbonylpyridine-3-carboxylate

>  <XlogP>
8.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCSC(=O)C1=C(N=C(C(=C1CC)C(=O)OCCC)C2=CC(=CC=C2)Cl)CC

>  <Isomeric SMILES>
CCCCCCSC(=O)C1=C(N=C(C(=C1CC)C(=O)OCCC)C2=CC(=CC=C2)Cl)CC

>  <InChI Std. ID>
InChI=1S/C26H34ClNO3S/c1-5-9-10-11-16-32-26(30)22-20(7-3)23(25(29)31-15-6-2)24(28-21(22)8-4)18-13-12-14-19(27)17-18/h12-14,17H,5-11,15-16H2,1-4H3

>  <InChI Key>
APMWCJWGZQDHJU-UHFFFAOYSA-N

