
 CHEMBL2205606

 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.6801    1.8765   -0.4296 C   0  0  0  0  0
   -2.1621    1.7723   -0.0377 C   0  0  0  0  0
   -2.5900    0.4028   -0.0492 O   0  0  0  0  0
   -1.9866   -0.3784    1.0022 C   0  0  0  0  0
   -0.5072   -0.1573    0.9796 C   0  0  0  0  0
    0.1346    0.9127    0.3817 C   0  0  0  0  0
    1.5636    0.8559    0.5756 C   0  0  0  0  0
    1.9055   -0.4210    1.0243 C   0  0  0  0  0
    0.5803   -1.2449    1.6929 S   0  0  0  0  0
    3.1754   -0.9626    1.0544 N   0  0  0  0  0
    3.6259   -2.2621    1.0935 C   0  0  0  0  0
    4.8327   -2.4623    1.2614 O   0  0  0  0  0
    2.7733   -3.4538    0.8823 C   0  0  0  0  0
    2.9208   -4.4924    1.8165 C   0  0  0  0  0
    2.2403   -5.6959    1.6475 C   0  0  0  0  0
    1.4144   -5.8692    0.5412 C   0  0  0  0  0
    1.2773   -4.8476   -0.4048 C   0  0  0  0  0
    1.9626   -3.6341   -0.2542 C   0  0  0  0  0
    1.9539   -2.6407   -1.1951 O   0  0  0  0  0
    0.7916   -2.4999   -2.0044 C   0  0  0  0  0
    0.7236   -3.5165   -2.8979 F   0  0  0  0  0
   -0.3270   -2.5384   -1.2409 F   0  0  0  0  0
    2.6010    1.8098    0.1602 C   0  0  0  0  0
    3.6041    1.3930   -0.4145 O   0  0  0  0  0
    2.4761    3.1646    0.4687 N   0  0  0  0  0
    3.6201    4.0355    0.1659 C   0  0  0  0  0
    3.1536    5.4323   -0.2493 C   0  0  0  0  0
    2.2693    6.0009    0.7293 O   0  0  0  0  0
    1.1251    5.1582    0.9360 C   0  0  0  0  0
    1.5505    3.7688    1.4326 C   0  0  0  0  0
   -0.3417    2.9073   -0.3333 H   0  0  0  0  0
   -0.5685    1.5903   -1.4830 H   0  0  0  0  0
   -2.3505    2.2044    0.9528 H   0  0  0  0  0
   -2.7732    2.3195   -0.7625 H   0  0  0  0  0
   -2.2411   -1.4272    0.8200 H   0  0  0  0  0
   -2.4171   -0.0728    1.9625 H   0  0  0  0  0
    3.9346   -0.3191    0.8433 H   0  0  0  0  0
    3.5928   -4.3685    2.6637 H   0  0  0  0  0
    2.3726   -6.5019    2.3645 H   0  0  0  0  0
    0.8944   -6.8138    0.3961 H   0  0  0  0  0
    0.6521   -5.0476   -1.2702 H   0  0  0  0  0
    0.8293   -1.5510   -2.5458 H   0  0  0  0  0
    4.2578    3.6104   -0.6144 H   0  0  0  0  0
    4.2141    4.0987    1.0867 H   0  0  0  0  0
    4.0156    6.0995   -0.3496 H   0  0  0  0  0
    2.6399    5.3991   -1.2172 H   0  0  0  0  0
    0.4804    5.6456    1.6730 H   0  0  0  0  0
    0.5665    5.0899   -0.0055 H   0  0  0  0  0
    2.1010    3.8672    2.3763 H   0  0  0  0  0
    0.6829    3.1430    1.6343 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  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  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 43  1  0  0  0
 26 44  1  0  0  0
 27 28  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
 30 49  1  0  0  0
 30 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2205606

>  <PubChem CID>
71454142

>  <Formula>
C20H20F2N2O5S

>  <Molecular Weight>
438.446000

>  <IUPAC Name>
2-(difluoromethoxy)-N-[3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1COCC2=C1C(=C(S2)NC(=O)C3=CC=CC=C3OC(F)F)C(=O)N4CCOCC4

>  <Isomeric SMILES>
C1COCC2=C1C(=C(S2)NC(=O)C3=CC=CC=C3OC(F)F)C(=O)N4CCOCC4

>  <InChI Std. ID>
InChI=1S/C20H20F2N2O5S/c21-20(22)29-14-4-2-1-3-12(14)17(25)23-18-16(13-5-8-28-11-15(13)30-18)19(26)24-6-9-27-10-7-24/h1-4,20H,5-11H2,(H,23,25)

>  <InChI Key>
ABPNWDCSONFZFL-UHFFFAOYSA-N

