57147179
  -OEChem-04192412072D

 45 47  0     0  0  0  0  0  0999 V2000
    4.6660   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1503    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 20  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57147179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgQAAAAADAjh2gY/yZMIFAioAjX3fACC0CF1CjAJ2DE4bNgIJvrg/ZmGMYhkwAHI6ceY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O3S/c1-3-12-22(14-9-7-13(8-10-14)18(24)25-4-2)19-21-16(23)15-6-5-11-20-17(15)26-19/h5-11H,3-4,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QTKCPXLXIJCDHJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
369.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(C1=CC=C(C=C1)C(=O)OCC)C2=NC(=O)C3=C(S2)N=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(C1=CC=C(C=C1)C(=O)OCC)C2=NC(=O)C3=C(S2)N=CC=C3

> <PUBCHEM_CACTVS_TPSA>
97.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  11  8
1  19  8
10  12  8
10  13  8
12  16  8
13  17  8
15  16  8
15  17  8
18  19  8
18  20  8
18  22  8
22  23  8
23  24  8
6  11  8
6  20  8
7  19  8
7  24  8

$$$$