23287679
  -OEChem-04242406212D

 51 53  0     0  0  0  0  0  0999 V2000
    4.6660    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 23  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23287679

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgQAAAAADAzB2gY/x5MIFAioAjV3dACC2CF1KjAJ2DE+bNgMZvrk/ZuUMahkwBHI6ce4QQAMAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[N-[2-(diethylamino)ethyl]-4-methoxyanilino]-4-pyrido[3,2-e][1,3]thiazinone

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

> <PUBCHEM_IUPAC_NAME>
2-[N-[2-(diethylamino)ethyl]-4-methoxyanilino]pyrido[3,2-e][1,3]thiazin-4-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N4O2S/c1-4-23(5-2)13-14-24(15-8-10-16(26-3)11-9-15)20-22-18(25)17-7-6-12-21-19(17)27-20/h6-12H,4-5,13-14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GJFRBMUBAXIWJB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
384.16199719

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
384.5

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

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

> <PUBCHEM_CACTVS_TPSA>
83.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.16199719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  21  8
12  16  8
12  17  8
16  18  8
17  19  8
18  20  8
19  20  8
21  22  8
22  23  8
22  24  8
24  25  8
25  26  8
6  13  8
6  23  8
7  21  8
7  26  8

$$$$