68906351
  -OEChem-05062400312D

 50 53  0     0  0  0  0  0  0999 V2000
    4.6783    0.0535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -3.9471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    3.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356   -0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0489   -2.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3431   -2.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -2.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294   -0.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264   -0.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498    1.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513    0.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060   -0.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1045    0.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264    1.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294    1.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1045    0.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    1.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3502   -0.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868   -1.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6316   -2.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -3.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.3331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.3331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    3.9471    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 50  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 39  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 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  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 40  1  0  0  0  0
 17 22  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 28  1  0  0  0  0
 21 25  2  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68906351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQBAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAEgBwAAAHwQQCAAADgCh2AowiYLABgiMAiHSWACDAIBlCBkIiBEATMgIJjrgtZmGcYhmxAHo+UeYvMqPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22FNO4S/c22-14-6-4-13(5-7-14)21(9-2-1-3-10-21)20(26)23-18-17(19(24)25)15-8-11-27-12-16(15)28-18/h4-7H,1-3,8-12H2,(H,23,26)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
GSWTVCKTDREWCH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
403.12535752

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22FNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)(C2=CC=C(C=C2)F)C(=O)NC3=C(C4=C(S3)COCC4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)(C2=CC=C(C=C2)F)C(=O)NC3=C(C4=C(S3)COCC4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.12535752

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  20  8
19  20  8
19  23  8
21  25  8
22  25  8

$$$$