40502194
  -OEChem-05032418442D

 36 38  0     0  0  0  0  0  0999 V2000
    5.6783   -1.1885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.1158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9674    1.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497   -2.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3007   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3007   -1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1581    0.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8023   -0.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8023   -2.1142    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  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  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 33  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 23  1  0  0  0  0
  9 24  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 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  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
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40502194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAEgB4AAAHgQQAAAADESh2AIyjYLABEiMAqnS2AKDCIBlKBkIiBHGTMgOJjrktb+HGajmxBH46ceYfx5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(furan-2-carbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-furanyl(oxo)methyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(furan-2-carbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
2-(furan-2-carbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(furan-2-ylcarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-furoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15NO5S/c1-15(2)6-8-10(7-21-15)22-13(11(8)14(18)19)16-12(17)9-4-3-5-20-9/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
VMYDQLIFTRBNHQ-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
320.05926872

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14NO5S-

> <PUBCHEM_MOLECULAR_WEIGHT>
320.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)[O-])NC(=O)C3=CC=CO3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)[O-])NC(=O)C3=CC=CO3)C

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.05926872

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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
20  21  8
21  22  8
5  19  8
5  22  8

$$$$