3143083
  -OEChem-05231314532D

 37 39  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
    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
    9.3497   -2.3535    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
    9.3497   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3007   -1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3007   -2.0444    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
    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
    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
    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
    9.1581   -0.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8023   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8023   -2.4089    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
  3 34  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 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  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 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3143083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAEgB4AAAHgQQCAAADESh2AIyjYLABkiMAqnS2AKDCIBlKBkIiBHGTMgOJjrktb+HWajmxBH4+ceYfx5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <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)

> <PUBCHEM_IUPAC_INCHIKEY>
VMYDQLIFTRBNHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
321.067094

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
321.3483

> <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>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.067094

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
4

> <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

$$$$