56493872
  -OEChem-04262407452D

 54 57  0     1  0  0  0  0  0999 V2000
    4.5981    4.5476    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -0.0457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507   -5.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    5.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    5.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0398   -5.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -1.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5476    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318   -3.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141   -2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385   -4.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -3.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330   -4.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -5.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    4.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -0.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -3.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1785   -2.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8374   -3.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695   -6.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6509   -5.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0991   -4.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 29  1  0  0  0  0
  6 17  2  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
  9 44  1  0  0  0  0
 10 23  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56493872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
730

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwQQAAAADCzF3g6zl5PIFAqsAyVydHDC+KlhKjkJiDW+LJiMZrKkvTuUMChs0ROoqCeY2IOOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-fluoro-4-methoxy-phenyl)thiazol-2-yl]-2-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-fluoro-4-methoxyphenyl)-2-thiazolyl]-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,1-dioxo-1,4-thiazinan-4-yl)-<I>N</I>-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-N-[4-(3-fluoranyl-4-methoxy-phenyl)-1,3-thiazol-2-yl]-2-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,1-diketo-1,4-thiazinan-4-yl)-N-[4-(3-fluoro-4-methoxy-phenyl)thiazol-2-yl]-2-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22FN3O4S2/c1-30-19-8-7-16(13-17(19)23)18-14-31-22(24-18)25-21(27)20(15-5-3-2-4-6-15)26-9-11-32(28,29)12-10-26/h2-8,13-14,20H,9-12H2,1H3,(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
CKYVIUKGGUSHCU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
475.10357670

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22FN3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
475.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C(C3=CC=CC=C3)N4CCS(=O)(=O)CC4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C(C3=CC=CC=C3)N4CCS(=O)(=O)CC4)F

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.10357670

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  23  8
10  24  8
15  17  3
16  18  8
16  19  8
18  20  8
19  21  8
2  23  8
2  25  8
20  22  8
21  22  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$