1259240
  -OEChem-04192420282D

 36 38  0     0  0  0  0  0  0999 V2000
    4.6660   -1.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1503   -0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1259240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgQQAAAADAjh2gY/yZLIFAioAjX3fACC0CF1CjAJ2DE4bNgIJvrg/ZmGMYhk0AHI6ceY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(4-oxo-2-pyrido[3,2-e][1,3]thiazinyl)amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[(4-oxidanylidenepyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(4-ketopyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13N3O3S/c1-2-22-15(21)10-5-7-11(8-6-10)18-16-19-13(20)12-4-3-9-17-14(12)23-16/h3-9H,2H2,1H3,(H,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
NOQVHYUTPNTQOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
327.06776246

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=C(C=C1)NC2=NC(=O)C3=C(S2)N=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=C(C=C1)NC2=NC(=O)C3=C(S2)N=CC=C3

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.06776246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  16  8
10  14  8
11  15  8
12  16  8
12  17  8
12  18  8
18  20  8
20  21  8
6  13  8
6  17  8
7  16  8
7  21  8
8  10  8
8  11  8
9  14  8
9  15  8

$$$$