68909845
  -OEChem-05042417362D

 47 50  0     1  0  0  0  0  0999 V2000
    4.6783    0.3905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136   -4.2841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    3.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    3.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497   -0.4798    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7619    0.3292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3007   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406   -1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7098   -2.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625   -1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4008   -3.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7535   -2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226   -3.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881   -0.9183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4804   -0.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4296   -0.7773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9173   -0.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6018    1.7046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127    1.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9173    0.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4296    1.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162   -2.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   -1.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156   -3.5858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470   -2.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    4.2841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 27  1  0  0  0  0
  5 47  1  0  0  0  0
  6 27  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 37  1  0  0  0  0
 16 23  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68909845

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQBAAAAAAAAAAAAAAAAAAaIAAAA0QAAAAAAAAEgBwAAAHwQQCAAADQCh2AowiYLABgiMAiHSWACDAIBlCBkIiBEATMgIJjrgtZmGcYhm1AHo+UeYvMqOgAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20FNO4S/c21-12-6-4-11(5-7-12)13-2-1-3-14(13)18(23)22-19-17(20(24)25)15-8-9-26-10-16(15)27-19/h4-7,13-14H,1-3,8-10H2,(H,22,23)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
YFJZPSROAOZODZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
389.10970745

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20FNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
389.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C(C1)C(=O)NC2=C(C3=C(S2)COCC3)C(=O)O)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(C(C1)C(=O)NC2=C(C3=C(S2)COCC3)C(=O)O)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.10970745

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  17  8
1  20  8
13  15  8
13  16  8
15  22  8
16  23  8
17  19  8
18  19  8
18  20  8
22  26  8
23  26  8
8  13  3
9  14  3

$$$$