68905696
  -OEChem-04232401342D

 56 59  0     0  0  0  0  0  0999 V2000
    4.6783   -0.4993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -4.4998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356   -1.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694   -2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0489   -2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3431   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -3.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294   -1.5355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264   -1.5355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498    1.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513    0.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060   -1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1045   -0.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264    1.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294    1.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1045    0.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    1.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.8424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3502   -1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868   -1.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6316   -3.0842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -3.5715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    3.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    4.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    4.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    4.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    4.0858    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 25  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  2  0  0  0  0
 14 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  2  0  0  0  0
 17 43  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  2  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 24 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>
68905696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[1-(4-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)19-17-10-13-28-14-18(17)30-20(19)25-22(27)23(11-4-3-5-12-23)15-6-8-16(24)9-7-15/h6-9H,2-5,10-14H2,1H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
BGOBDEVHZXZSBG-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=C(C=C4)F

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

> <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

$$$$