49778397
  -OEChem-04192415432D

 49 52  0     1  0  0  0  0  0999 V2000
    3.7320    3.3175    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -0.9872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9580   -1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4580    1.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4580   -0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    1.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    0.6222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580    0.6835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4580   -0.1825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9580    0.6835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9580   -1.0485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4580   -0.1825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4580   -1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480    1.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7680   -0.7194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3380    0.6835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480   -1.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0330   -0.9186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9330   -2.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9330   -1.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0780    1.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7680   -0.7194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7680    2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2680   -3.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
 12  5  1  1  0  0  0
  5 39  1  0  0  0  0
 13  6  1  1  0  0  0
  6 40  1  0  0  0  0
 14  7  1  6  0  0  0
  7 41  1  0  0  0  0
  8 17  1  0  0  0  0
  8 42  1  0  0  0  0
  9 25  2  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  1  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  6  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49778397

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBEAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFgB9AAAHwYQCAAADB6h3iowwbLIFgisAyVyVASD8KBlDzhImD0wZtgLMLLhl5GHYQhnlAD7yYf8+CaOEAAAQAIAAQAgAACABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chloro-4-fluoro-phenyl)-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-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-chloro-4-fluoro-phenyl)-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/C20H18ClFN2O6S/c21-10-6-9(2-3-11(10)22)23-19(29)8-1-4-14-12(5-8)24-20(31-14)18-17(28)16(27)15(26)13(7-25)30-18/h1-6,13,15-18,25-28H,7H2,(H,23,29)/t13-,15+,16+,17-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XEMUHBSEJINTBB-PLLDYVMSSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
468.0558133

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18ClFN2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
468.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1C(=O)NC3=CC(=C(C=C3)F)Cl)N=C(S2)C4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1C(=O)NC3=CC(=C(C=C3)F)Cl)N=C(S2)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.0558133

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  18  8
10  19  8
15  17  5
16  36  6
19  20  8
19  21  8
2  18  8
2  20  8
20  22  8
21  23  8
22  24  8
23  24  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
12  5  5
13  6  5
14  7  6

$$$$