673347
  -OEChem-05062423082D

 40 42  0     0  0  0  0  0  0999 V2000
    5.6783   -1.4832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -1.5444    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    1.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    2.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719   -2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
673347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQBAAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHwQQCAAADESh2AoyiYLABgiMAiHSWACDAIBlCBkIiBEATMgIJjrgtZmGcYhmxAHo+ceY/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-fluorobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(4-fluorophenyl)-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-fluorobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[(4-fluorobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-fluorophenyl)carbonylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-fluorobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16FNO4S/c1-17(2)7-11-12(8-23-17)24-15(13(11)16(21)22)19-14(20)9-3-5-10(18)6-4-9/h3-6H,7-8H2,1-2H3,(H,19,20)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
RZNCAWTZRYLBJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
349.07840733

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16FNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)C3=CC=C(C=C3)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)C3=CC=C(C=C3)F)C

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.07840733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  16  8
10  11  8
10  15  8
15  16  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$