49795834
  -OEChem-04242401042D

 55 58  0     1  0  0  0  0  0999 V2000
   10.0084   -0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5920    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5920    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084    1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920    1.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5920    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0920    1.2990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0920   -0.4330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5920    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5920   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7820    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9020    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4720    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7820   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1670   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0670   -1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0670   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2120    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9020   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9020    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4020   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.2430    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 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  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 42  1  0  0  0  0
 14  7  1  1  0  0  0
  7 43  1  0  0  0  0
 15  8  1  6  0  0  0
  8 44  1  0  0  0  0
  9 18  1  0  0  0  0
  9 45  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 49  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  1  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  6  0  0  0
 18 40  1  0  0  0  0
 18 41  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 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
719

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFgB9AAAHwQQCAAADBzh3hYwwbLIFgisAyVyVASD8KBlCjhImL04ZNgLMLLglZGHYQhnhgD7yYf8+GaOEAACQAAAAQAgAASAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[3-(trifluoromethyl)phenyl]methyl]-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-[[3-(trifluoromethyl)phenyl]methyl]-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>-[[3-(trifluoromethyl)phenyl]methyl]-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-[[3-(trifluoromethyl)phenyl]methyl]-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-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(trifluoromethyl)benzyl]-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/C22H21F3N2O6S/c23-22(24,25)12-3-1-2-10(6-12)8-26-20(32)11-4-5-15-13(7-11)27-21(34-15)19-18(31)17(30)16(29)14(9-28)33-19/h1-7,14,16-19,28-31H,8-9H2,(H,26,32)/t14-,16+,17+,18-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UHWCKAOBAFJDMY-QFACEVIFSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
498.10724205

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21F3N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
498.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)C(F)(F)F)CNC(=O)C2=CC3=C(C=C2)SC(=N3)C4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)C(F)(F)F)CNC(=O)C2=CC3=C(C=C2)SC(=N3)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.10724205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  39  6
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
13  6  5
14  7  5
15  8  6

$$$$