9576957
  -OEChem-04262403422D

 24 25  0     0  0  0  0  0  0999 V2000
    5.4071    2.0684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9576957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAAABgAAAHgQYAAAADAzFwgSvkRJqEAisA7B3ZAAQ8KlxCjlMSA04IFiIAAAAAQAAAAAAiAIIgaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-4-methyl-6-(thiazol-2-ylhydrazono)cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-4-methyl-6-(2-thiazolylhydrazinylidene)-1-cyclohexa-2,4-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>)-4-methyl-6-(1,3-thiazol-2-ylhydrazinylidene)cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(6E)-4-methyl-6-(1,3-thiazol-2-ylhydrazinylidene)cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-4-methyl-6-(1,3-thiazol-2-ylhydrazinylidene)cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-4-methyl-6-(thiazol-2-ylhydrazono)cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9N3OS/c1-7-2-3-9(14)8(6-7)12-13-10-11-4-5-15-10/h2-6H,1H3,(H,11,13)/b12-8+

> <PUBCHEM_IUPAC_INCHIKEY>
WWMBUKCSFMTGEN-XYOKQWHBSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
219.04663309

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
219.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NNC2=NC=CS2)C(=O)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C/C(=N\NC2=NC=CS2)/C(=O)C=C1

> <PUBCHEM_CACTVS_TPSA>
82.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.04663309

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1  13  8
1  14  8
14  15  8
5  13  8
5  15  8

$$$$