69446922
  -OEChem-04252404402D

 40 42  0     0  0  0  0  0  0999 V2000
    4.6783   -1.6029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.3962    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.6642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    2.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    3.1398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69446922

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OYBAAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHwQQAAAADACh2AoyiYLABAiMAiHSWACDAIBlCBkIiBEATMgIJjrgtZmGMYhmxAHo6ceYvAqOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(3,4-difluorophenyl)-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[[3,4-bis(fluoranyl)phenyl]carbonylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15F2NO4S/c1-2-24-17(22)14-10-5-6-23-8-13(10)25-16(14)20-15(21)9-3-4-11(18)12(19)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WDVRZQLBJQLCJR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
367.06898546

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15F2NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3=CC(=C(C=C3)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3=CC(=C(C=C3)F)F

> <PUBCHEM_CACTVS_TPSA>
92.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.06898546

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  15  8
12  15  8
18  20  8
18  21  8
20  23  8
21  24  8
23  25  8
24  25  8
9  11  8
9  12  8

$$$$