3614032
  -OEChem-05042401192D

 34 36  0     0  0  0  0  0  0999 V2000
    5.9809   -0.8090    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5687   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1763   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1763    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9610   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6513   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6513    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9610    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0436   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0436    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725    1.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  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
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
3614032

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAWAAAB+AAAHAQAQAAADCjBWgQ+gdIIAAikAjBnRACDAZAxCBBA2DgoRJgIIKLgkZGEAAxggADoyAcQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyclohexyl-5-ethyl-thieno[3,2-d]isothiazol-2-ium

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclohexyl-5-ethylthieno[3,2-d]isothiazol-2-ium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyclohexyl-5-ethylthieno[3,2-d][1,2]thiazol-2-ium

> <PUBCHEM_IUPAC_NAME>
2-cyclohexyl-5-ethylthieno[3,2-d][1,2]thiazol-2-ium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyclohexyl-5-ethyl-thieno[3,2-d][1,2]thiazol-2-ium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclohexyl-5-ethyl-thien[3,2-d]isothiazol-2-ium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18NS2/c1-2-12-8-10-9-14(16-13(10)15-12)11-6-4-3-5-7-11/h8-9,11H,2-7H2,1H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
NHIKAROAXWGDKC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
252.08806693

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18NS2+

> <PUBCHEM_MOLECULAR_WEIGHT>
252.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC2=C(S1)S[N+](=C2)C3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC2=C(S1)S[N+](=C2)C3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.08806693

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  3  8
10  11  8
11  12  8
11  13  8
13  14  8
2  12  8
2  14  8
3  10  8

$$$$