23287637
  -OEChem-05142414062D

 34 36  0     0  0  0  0  0  0999 V2000
    4.6660   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23287637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgQAAAAADAzB2gY/x5MIFAioAjV3dACC2CF1KjAJ2DE+bNgMJvrk/ZuEMahkwBHI6ce4QQAMAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methoxy-N-methyl-anilino)pyrido[3,2-e][1,3]thiazin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methoxy-N-methylanilino)-4-pyrido[3,2-e][1,3]thiazinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methoxy-<I>N</I>-methylanilino)pyrido[3,2-e][1,3]thiazin-4-one

> <PUBCHEM_IUPAC_NAME>
2-(4-methoxy-N-methylanilino)pyrido[3,2-e][1,3]thiazin-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-methoxy-N-methyl-anilino)pyrido[3,2-e][1,3]thiazin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O2S/c1-18(10-5-7-11(20-2)8-6-10)15-17-13(19)12-4-3-9-16-14(12)21-15/h3-9H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NDGNMOHOJLWFOD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
299.07284784

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
299.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=CC=C(C=C1)OC)C2=NC(=O)C3=C(S2)N=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=CC=C(C=C1)OC)C2=NC(=O)C3=C(S2)N=CC=C3

> <PUBCHEM_CACTVS_TPSA>
80.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.07284784

> <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>
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  13  8
1  8  8
10  15  8
11  13  8
11  17  8
11  18  8
14  16  8
15  16  8
18  19  8
19  20  8
5  17  8
5  8  8
6  13  8
6  20  8
7  10  8
7  9  8
9  14  8

$$$$