56457880
  -OEChem-05132400592D

 42 44  0     0  0  0  0  0  0999 V2000
    8.9282    2.3170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1830    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9930    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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
56457880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
649

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OQBgAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwQEAAAADAjF2AywwYMQQAqJAiVSU3DCAAAkChAoiBkIZMoIIDKglZGEIQhghgCoyYcciACOAAQAQAAEAAAACACAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(2-fluorophenyl)sulfanyl-5-nitro-phenyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[(2-fluorophenyl)thio]-5-nitrophenyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]methanone

> <PUBCHEM_IUPAC_NAME>
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[2-(2-fluorophenyl)sulfanyl-5-nitro-phenyl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1,1-diketo-1,4-thiazinan-4-yl)-[2-[(2-fluorophenyl)thio]-5-nitro-phenyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15FN2O5S2/c18-14-3-1-2-4-16(14)26-15-6-5-12(20(22)23)11-13(15)17(21)19-7-9-27(24,25)10-8-19/h1-6,11H,7-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
DZZZWFKARHWELV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
410.04064209

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15FN2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])SC3=CC=CC=C3F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])SC3=CC=CC=C3F

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.04064209

> <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>
16  17  8
16  18  8
17  20  8
18  19  8
19  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$