68904489
  -OEChem-04262405342D

 56 59  0     0  0  0  0  0  0999 V2000
    4.6783   -0.9917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2940   -2.3386    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959   -1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5883   -2.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3544   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807   -3.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -3.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -4.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    4.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294   -2.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264   -2.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498    0.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -0.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060   -1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1045   -0.9453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264    0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294    0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1045   -0.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    0.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736   -1.9813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556   -4.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923   -3.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333   -4.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    2.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    3.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    4.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    4.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    3.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 28  2  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68904489

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQBAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAEgBwAAAHwQQAAAADgCh2AoyiYLABAiMAiHSWACDAIBlCBkIiBEATMgIJjrgtZmGMYhmxAHo6UeYvMqPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[[1-(2-fluorophenyl)cyclohexanecarbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[1-(2-fluorophenyl)cyclohexyl]-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[[1-(2-fluorophenyl)cyclohexanecarbonyl]amino]-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[[1-(2-fluorophenyl)cyclohexanecarbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[[1-(2-fluorophenyl)cyclohexyl]carbonylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[1-(2-fluorophenyl)cyclohexanecarbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26FNO4S/c1-2-29-21(26)19-15-10-13-28-14-18(15)30-20(19)25-22(27)23(11-6-3-7-12-23)16-8-4-5-9-17(16)24/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
FOQZBEPACMTHKI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
431.15665765

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26FNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
431.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3(CCCCC3)C4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3(CCCCC3)C4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
92.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.15665765

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  18  8
1  23  8
14  16  8
14  17  8
16  21  8
17  22  8
18  19  8
19  20  8
20  23  8
21  25  8
22  25  8

$$$$