28861001
  -OEChem-05052419332D

 38 40  0     1  0  0  0  0  0999 V2000
    6.1783   -1.1885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211    2.1158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4674    1.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -2.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.8838    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    7.7619   -0.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -1.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    0.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    0.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -1.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -1.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    1.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    1.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581    0.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -0.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -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 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  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 23  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  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 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  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 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
28861001

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAFgB4AAAHgQQAAAADATh2AYyjYPABEiMAqnS2AKDCIBlKBkIiJHOTMgOJjrktb+HGajm1BH46caYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N2O4S/c1-2-17-6-5-9-11(8-17)22-14(12(9)15(19)20)16-13(18)10-4-3-7-21-10/h3-4,7H,2,5-6,8H2,1H3,(H,16,18)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XVEGZVZYRMYQIM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
320.08307817

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

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

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.08307817

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  15  8
11  12  8
11  14  8
14  15  8
19  20  8
20  21  8
21  22  8
5  19  8
5  22  8

$$$$