49790111
  -OEChem-05092406242D

 45 47  0     1  0  0  0  0  0999 V2000
    9.0084   -0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.7990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    1.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5920    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0920    1.2990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0920   -0.4330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5920    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5920   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    0.4330    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
    8.0622   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5670    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
    6.3301   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7820    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9020    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4720    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7820   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0670   -1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0670   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9020   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
 13  6  1  1  0  0  0
  6 36  1  0  0  0  0
 15  7  1  6  0  0  0
  7 37  1  0  0  0  0
 14  8  1  1  0  0  0
  8 38  1  0  0  0  0
  9 18  1  0  0  0  0
  9 39  1  0  0  0  0
 10 26  2  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  1  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  6  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49790111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAFgB8AAAHwQQCAAADBzh3hYwwbLIFgisAyVyVASD8KBlCjhImL04ZNgLMLLglZGHYQhnhgD7yYf8+CaOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,2,2-trifluoroethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-1,3-benzothiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,2,2-trifluoroethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1,3-benzothiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,2,2-trifluoroethyl)-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2,2,2-trifluoroethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-N-[2,2,2-tris(fluoranyl)ethyl]-1,3-benzothiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,2,2-trifluoroethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-1,3-benzothiazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17F3N2O6S/c17-16(18,19)5-20-14(26)6-1-2-9-7(3-6)21-15(28-9)13-12(25)11(24)10(23)8(4-22)27-13/h1-3,8,10-13,22-25H,4-5H2,(H,20,26)/t8-,10+,11+,12-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DSBCNFHZKLKUEK-UUWLPUTASA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
422.07594193

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17F3N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
422.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1C(=O)NCC(F)(F)F)N=C(S2)C3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1C(=O)NCC(F)(F)F)N=C(S2)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.07594193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1  19  8
1  21  8
11  19  8
11  20  8
16  18  5
17  33  6
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
13  6  5
15  7  6
14  8  5

$$$$