
 cpn-9

 44 46  0  0  0  0  0  0  0  0999 V2000
   10.7105   -2.7772   -4.1582 C   0  0  0  0  0
   10.0017   -1.7697   -3.3021 C   0  0  0  0  0
   10.2958   -0.4089   -3.4100 C   0  0  0  0  0
    9.6082    0.5389   -2.6367 C   0  0  0  0  0
    8.6045    0.1172   -1.7406 C   0  0  0  0  0
    8.2384   -1.2392   -1.6865 C   0  0  0  0  0
    8.9697   -2.1708   -2.4474 C   0  0  0  0  0
    7.0888   -1.7636   -0.8730 C   0  0  0  0  0
    7.9567    1.1197   -1.0689 O   0  0  0  0  0
    7.7985    0.9679    0.3360 C   0  0  0  0  0
    8.5678    1.9973    1.1665 C   0  0  0  0  0
    9.3216    1.6278    2.0762 O   0  0  0  0  0
    8.4519    3.3342    0.9513 N   0  0  0  0  0
    7.5537    3.9524    0.1382 C   0  0  0  0  0
    6.5130    3.4554   -0.4744 N   0  0  0  0  0
    5.9036    4.4554   -1.2284 C   0  0  0  0  0
    6.5028    5.6994   -1.1293 C   0  0  0  0  0
    7.8350    5.6233   -0.0545 S   0  0  0  0  0
    4.7186    4.2053   -2.0454 C   0  0  0  0  0
    4.0778    2.9707   -1.9979 C   0  0  0  0  0
    2.9388    2.7755   -2.7752 C   0  0  0  0  0
    2.4798    3.8101   -3.5810 C   0  0  0  0  0
    3.1792    5.0053   -3.5740 C   0  0  0  0  0
    4.2806    5.2292   -2.8240 N   0  0  0  0  0
    9.9265    2.0005   -2.8070 C   0  0  0  0  0
   10.8404   -3.7218   -3.6192 H   0  0  0  0  0
   11.7078   -2.4240   -4.4404 H   0  0  0  0  0
   10.1341   -2.9653   -5.0696 H   0  0  0  0  0
   11.0619   -0.0812   -4.1098 H   0  0  0  0  0
    8.7086   -3.2270   -2.3949 H   0  0  0  0  0
    6.6426   -2.6422   -1.3514 H   0  0  0  0  0
    6.2899   -1.0218   -0.7850 H   0  0  0  0  0
    7.4316   -2.0581    0.1239 H   0  0  0  0  0
    8.1455   -0.0072    0.6941 H   0  0  0  0  0
    6.7339    1.0463    0.5819 H   0  0  0  0  0
    9.0837    3.9206    1.4758 H   0  0  0  0  0
    6.2175    6.6223   -1.6152 H   0  0  0  0  0
    4.4547    2.1732   -1.3651 H   0  0  0  0  0
    2.4177    1.8228   -2.7509 H   0  0  0  0  0
    1.5988    3.6882   -4.2011 H   0  0  0  0  0
    2.8618    5.8416   -4.1903 H   0  0  0  0  0
    9.0570    2.5302   -3.2102 H   0  0  0  0  0
   10.7588    2.1516   -3.5034 H   0  0  0  0  0
   10.2140    2.4448   -1.8494 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
cpn-9

>  <PubChem CID>
4011297

>  <Formula>
C19H19N3O2S

>  <Molecular Weight>
353.440000

>  <IUPAC Name>
N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-2-(2,4,6-trimethylphenoxy)acetamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(C(=C1)C)OCC(=O)NC2=NC(=CS2)C3=CC=CC=N3)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1)C)OCC(=O)NC2=NC(=CS2)C3=CC=CC=N3)C

>  <InChI Std. ID>
InChI=1S/C19H19N3O2S/c1-12-8-13(2)18(14(3)9-12)24-10-17(23)22-19-21-16(11-25-19)15-6-4-5-7-20-15/h4-9,11H,10H2,1-3H3,(H,21,22,23)

>  <InChI Key>
GFIBBYANFXZDMS-UHFFFAOYSA-N

