28860802
  -OEChem-04262419282D

 35 37  0     1  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
    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
    3.0000   -0.8838    0.0000 N   0  3  3  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   -1.3838    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
    2.0000   -0.8838    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
    2.6900   -1.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.0086    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
    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
    2.0000   -0.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5038    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 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  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 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
28860802

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAFgB4AAAHgQQAAAADATh2AYyjYPABEiMAqnS2AKDCIBlKBkIiJHOTMgOJjrktb+HGajm1BH46caYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-furanyl(oxo)methyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(furan-2-ylcarbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-furoylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N2O4S/c1-16-5-4-8-10(7-16)21-13(11(8)14(18)19)15-12(17)9-3-2-6-20-9/h2-3,6H,4-5,7H2,1H3,(H,15,17)(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
AKICNSRSGPNGQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
306.06742811

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
306.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[NH+]1CCC2=C(C1)SC(=C2C(=O)[O-])NC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[NH+]1CCC2=C(C1)SC(=C2C(=O)[O-])NC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.06742811

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  12  8
1  15  8
11  12  8
11  14  8
14  15  8
18  19  8
19  20  8
20  21  8
4  18  8
4  21  8

$$$$