60196186
  -OEChem-05072407352D

 42 44  0     1  0  0  0  0  0999 V2000
    8.7893   -1.2107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.3339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407    2.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7109    0.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407    0.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.8339    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0468    1.8339    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9292   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7778   -2.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    0.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.4539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -1.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -2.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -2.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -2.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.9539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4576    1.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0558    2.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199   -0.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -1.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1578   -2.2034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7706   -2.8306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3977   -2.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOQBAAAAAAAAAAAAAAAAAAWAAAAAsQAAAAAAAAACAAAAAHwQAAAAACDzhgAaCCAMABAiIACFSGAKACABgIAAACABIAAgKBAAAoAQPEAAAxgCYoAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[7-fluoro-4-(methylsulfanylmethyl)-3-oxo-4a,8a-dihydro-1,4-benzoxazin-6-yl] pyrrolidine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-pyrrolidinecarboxylic acid [7-fluoro-4-[(methylthio)methyl]-3-oxo-4a,8a-dihydro-1,4-benzoxazin-6-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[7-fluoro-4-(methylsulfanylmethyl)-3-oxo-4<I>a</I>,8<I>a</I>-dihydro-1,4-benzoxazin-6-yl] pyrrolidine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
[7-fluoro-4-(methylsulfanylmethyl)-3-oxo-4a,8a-dihydro-1,4-benzoxazin-6-yl] pyrrolidine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[7-fluoranyl-4-(methylsulfanylmethyl)-3-oxidanylidene-4a,8a-dihydro-1,4-benzoxazin-6-yl] pyrrolidine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pyrrolidine-1-carboxylic acid [7-fluoro-3-keto-4-[(methylthio)methyl]-4a,8a-dihydro-1,4-benzoxazin-6-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19FN2O4S/c1-23-9-18-11-7-12(22-15(20)17-4-2-3-5-17)10(16)6-13(11)21-8-14(18)19/h6-7,11,13H,2-5,8-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LZAOFJHJJSCWNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
342.10495643

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19FN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
342.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCN1C2C=C(C(=CC2OCC1=O)F)OC(=O)N3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSCN1C2C=C(C(=CC2OCC1=O)F)OC(=O)N3CCCC3

> <PUBCHEM_CACTVS_TPSA>
84.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.10495643

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  16  3
9  15  3

$$$$