27565829
  -OEChem-04262405372D

 32 34  0     0  0  0  0  0  0999 V2000
    4.6660   -1.1727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2074    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -0.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    0.8642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  2  0  0  0  0
  5 23  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
27565829

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
394

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgQQAAAADAzB2gY/x5LJlAioAjV3dACC2iF1KjAJ2bE+bNgMJvrk/ZuEMahk0BHI6ce4QQAMAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methoxyanilino)pyrido[3,2-e][1,3]thiazin-8-ium-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methoxyanilino)-4-pyrido[3,2-e][1,3]thiazin-8-iumone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methoxyanilino)pyrido[3,2-e][1,3]thiazin-8-ium-4-one

> <PUBCHEM_IUPAC_NAME>
2-(4-methoxyanilino)pyrido[3,2-e][1,3]thiazin-8-ium-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-methoxyphenyl)amino]pyrido[3,2-e][1,3]thiazin-8-ium-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(p-anisidino)pyrido[3,2-e][1,3]thiazin-8-ium-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11N3O2S/c1-19-10-6-4-9(5-7-10)16-14-17-12(18)11-3-2-8-15-13(11)20-14/h2-8H,1H3,(H,16,17,18)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
DFYPPBIWMSRVCM-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
286.06502281

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N3O2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
286.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)NC2=NC(=O)C3=C(S2)[NH+]=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NC2=NC(=O)C3=C(S2)[NH+]=CC=C3

> <PUBCHEM_CACTVS_TPSA>
90.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.06502281

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  10  8
1  8  8
11  15  8
13  18  8
14  19  8
15  16  8
17  18  8
17  19  8
5  16  8
5  8  8
6  10  8
6  12  8
7  11  8
7  12  8
7  8  8
9  13  8
9  14  8

$$$$