2314696
  -OEChem-05102422522D

 30 31  0     0  0  0  0  0  0999 V2000
    3.7320   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2314696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMYBAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHwQQAAAACAyh0BKwwYLABAiIACVSUAKCCAAhKhAIiBhAZMgLICLgkZWHIAhglADayIcQAAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(difluoromethylthio)phenyl]-2,3-dihydro-1,4-dioxin-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[bis(fluoranyl)methylsulfanyl]phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(difluoromethylthio)phenyl]-2,3-dihydro-p-dioxin-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11F2NO3S/c13-12(14)19-9-3-1-8(2-4-9)15-11(16)10-7-17-5-6-18-10/h1-4,7,12H,5-6H2,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
ZVUPEAMASRVQKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
287.04277071

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11F2NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
287.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC(=CO1)C(=O)NC2=CC=C(C=C2)SC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC(=CO1)C(=O)NC2=CC=C(C=C2)SC(F)F

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.04277071

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  13  8
10  14  8
13  17  8
14  18  8
16  17  8
16  18  8

$$$$