646343
  -OEChem-04252404302D

 29 31  0     0  0  0  0  0  0999 V2000
    3.4782    1.8933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.1012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8988    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714   -0.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714    0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8759    1.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8759   -1.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644   -1.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -0.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -1.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    2.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  CHG  2   3  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
646343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAASIAAAAgAAAAAAAAAEABgAAAHAQEAAAACAiFUACyAYIQAAiFACRCQgCDAIAgCBBoiBgABIgIICKgkRGEAAhggACoiAYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-1-oxido-3-(2-thienyl)-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-1-oxido-3-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-1-oxido-3-thiophen-2-yl-6,7-dihydro-5<I>H</I>-cyclopenta[b]pyrazin-4-ium 4-oxide

> <PUBCHEM_IUPAC_NAME>
2-methyl-1-oxido-3-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-1-oxidanidyl-3-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-1-oxido-3-(2-thienyl)-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O2S/c1-8-12(11-6-3-7-17-11)14(16)10-5-2-4-9(10)13(8)15/h3,6-7H,2,4-5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KQVCPEMIEXGLFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
248.06194880

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
248.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C([N+](=O)C2=C(N1[O-])CCC2)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C([N+](=O)C2=C(N1[O-])CCC2)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.06194880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  13  8
1  17  8
11  12  8
13  15  8
15  16  8
16  17  8
4  11  8
4  9  8
5  10  8
5  12  8
9  10  8

$$$$