
 CHEMBL2426616

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.7954   -0.1333   -0.6440 C   0  0  0  0  0
    1.9827   -0.3103    0.1703 N   0  0  0  0  0
    2.8833   -1.4216   -0.1857 C   0  0  0  0  0
    3.8214   -1.8433    0.9560 C   0  0  0  0  0
    4.3998   -0.6257    1.5750 C   0  0  0  0  0
    3.7434    0.5814    1.5282 C   0  0  0  0  0
    2.4720    0.8106    0.8765 C   0  0  0  0  0
    1.8545    1.8709    0.9284 O   0  0  0  0  0
    4.6355    1.7674    2.3518 S   0  0  0  0  0
    5.8616    0.5906    2.6790 C   0  0  0  0  0
    5.6090   -0.6303    2.2358 N   0  0  0  0  0
    7.0878    0.9765    3.4561 C   0  0  0  0  0
    7.7930    1.9549    2.6911 O   0  0  0  0  0
    8.9091    2.5011    3.2614 C   0  0  0  0  0
    9.4815    3.5473    2.5327 C   0  0  0  0  0
   10.6286    4.1935    2.9958 C   0  0  0  0  0
   11.2136    3.7930    4.1941 C   0  0  0  0  0
   10.6504    2.7483    4.9252 C   0  0  0  0  0
    9.5002    2.1016    4.4610 C   0  0  0  0  0
    0.2608   -1.0846   -0.7154 H   0  0  0  0  0
    1.0996    0.1976   -1.6414 H   0  0  0  0  0
    0.1261    0.6144   -0.2096 H   0  0  0  0  0
    3.4697   -1.0890   -1.0515 H   0  0  0  0  0
    2.2791   -2.2825   -0.4928 H   0  0  0  0  0
    4.6039   -2.5085    0.5771 H   0  0  0  0  0
    3.2535   -2.3896    1.7186 H   0  0  0  0  0
    7.7145    0.0875    3.5955 H   0  0  0  0  0
    6.7891    1.3796    4.4315 H   0  0  0  0  0
    9.0277    3.8629    1.5961 H   0  0  0  0  0
   11.0629    5.0066    2.4203 H   0  0  0  0  0
   12.1081    4.2925    4.5570 H   0  0  0  0  0
   11.1093    2.4335    5.8592 H   0  0  0  0  0
    9.1006    1.2892    5.0583 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  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 27  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 18 19  2  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2426616

>  <PubChem CID>
67246999

>  <Formula>
C14H14N2O2S

>  <Molecular Weight>
274.338000

>  <IUPAC Name>
5-methyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCC2=C(C1=O)SC(=N2)COC3=CC=CC=C3

>  <Isomeric SMILES>
CN1CCC2=C(C1=O)SC(=N2)COC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C14H14N2O2S/c1-16-8-7-11-13(14(16)17)19-12(15-11)9-18-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3

>  <InChI Key>
AOOAPFRKSGWOER-UHFFFAOYSA-N

