42627986
  -OEChem-05072417292D

 52 55  0     1  0  0  0  0  0999 V2000
    6.3301   -2.0670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5670    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   -1.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    2.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -0.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    1.2659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0611    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 29  1  0  0  0  0
  6 17  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
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 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
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 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
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 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 18 23  2  0  0  0  0
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 19 22  2  0  0  0  0
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 21 40  1  0  0  0  0
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 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42627986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
781

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAADBVAAAHwAQQAAADCjhmA4yCMJABACIAiDWSDCCAAAgAAAIiIEIBMgIJDqAsRGGIAhmgAAIqMeYyOCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 6-[(3-fluorophenyl)methyl]-3-(2-naphthyl)-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(3-fluorophenyl)methyl]-3-(2-naphthalenyl)-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-bis(oxidanylidene)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(3-fluorobenzyl)-1,1-diketo-3-(2-naphthyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21FN2O4S/c1-2-30-23(27)21-15-26(14-16-6-5-9-20(24)12-16)31(28,29)25-22(21)19-11-10-17-7-3-4-8-18(17)13-19/h3-13,15,22,25H,2,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OZLPRNGNHWYVRI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
440.12060649

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21FN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CN(S(=O)(=O)NC1C2=CC3=CC=CC=C3C=C2)CC4=CC(=CC=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CN(S(=O)(=O)NC1C2=CC3=CC=CC=C3C=C2)CC4=CC(=CC=C4)F

> <PUBCHEM_CACTVS_TPSA>
84.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.12060649

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  14  8
11  15  8
14  16  8
15  20  8
16  19  8
16  21  8
18  23  8
18  24  8
19  20  8
19  22  8
21  25  8
22  26  8
23  27  8
24  28  8
25  26  8
27  30  8
28  30  8
9  11  3

$$$$