5464844
  -OEChem-05201310472D

 32 33  0     0  0  0  0  0  0999 V2000
    8.0622   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 22  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5464844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAHgQYAAAADATBwAYDCAJiBAioAqHWfACAEAFgABIIKIEAAEgIBAAAIQAAEAAAgAAIocIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-oxo-2-[2-[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazino]-1,3-thiazine-6-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-oxo-2-[[(E)-(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]hydrazo]-1,3-thiazine-6-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 4-oxo-2-[2-[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-1,3-thiazine-6-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-oxidanylidene-2-[2-[(E)-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-1,3-thiazine-6-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-2-[N'-[(E)-(6-ketocyclohexa-2,4-dien-1-ylidene)methyl]hydrazino]-1,3-thiazine-6-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11N3O4S/c1-20-12(19)10-6-11(18)15-13(21-10)16-14-7-8-4-2-3-5-9(8)17/h2-7,14H,1H3,(H,15,16,18)/b8-7+

> <PUBCHEM_IUPAC_INCHIKEY>
FCCJLKUWDKMAEY-BQYQJAHWSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
305.047027

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
305.30914

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC(=O)N=C(S1)NNC=C2C=CC=CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC(=O)N=C(S1)NN/C=C/2\C=CC=CC2=O

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.047027

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
20

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  14  8
14  17  8
17  19  8
8  11  8
8  19  8

$$$$