11957166
  -OEChem-04252417182D

 26 27  0     0  0  0  0  0  0999 V2000
    3.5878   -2.6149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910   -2.0240    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.0761    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2788   -1.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -1.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984    2.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    3.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    3.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    3.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -0.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 16 26  1  0  0  0  0
M  CHG  2   3  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
11957166

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAQAAAAAsAAAAAAAAAAABgAAAHgQAAAAADADh2gY/gJMMEAioAjJndACCgCFxIjAJ2CA4ZJgIIGLAmZGEIAhggADIyAYQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-thiazol-5-ylidene]methanolate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-[4-(4-ethyl-1-pyridin-1-iumyl)-2-oxo-5-thiazolylidene]methanolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-1,3-thiazol-5-ylidene]methanolate

> <PUBCHEM_IUPAC_NAME>
(Z)-[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-1,3-thiazol-5-ylidene]methanolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-[4-(4-ethylpyridin-1-ium-1-yl)-2-oxidanylidene-1,3-thiazol-5-ylidene]methanolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-[4-(4-ethylpyridin-1-ium-1-yl)-2-keto-3-thiazolin-5-ylidene]methanolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10N2O2S/c1-2-8-3-5-13(6-4-8)10-9(7-14)16-11(15)12-10/h3-7H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RKZHGRODZLGXJQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
234.04629874

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
234.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=[N+](C=C1)C2=NC(=O)SC2=C[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=[N+](C=C1)C\2=NC(=O)S/C2=C\[O-]

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.04629874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
4  10  8
4  11  8
6  8  8
6  9  8
8  10  8
9  11  8

$$$$