49795470
  -OEChem-04252409562D

 55 58  0     1  0  0  0  0  0999 V2000
    9.8744   -0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9580   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4580    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4580    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580    1.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4580    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9580    1.2990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9580   -0.4330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4580    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4580   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7680    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3380    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0330   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9330   -1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9330   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0780    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7680   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7680    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2680   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
 10  3  1  1  0  0  0
  3 39  1  0  0  0  0
 11  4  1  1  0  0  0
  4 40  1  0  0  0  0
 12  5  1  6  0  0  0
  5 41  1  0  0  0  0
  6 15  1  0  0  0  0
  6 42  1  0  0  0  0
  7 23  2  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  1  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  6  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795470

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFgB9AAAHgQACAAADBzh3gYywbMIFgisAyVyVASD8KBlCjhImD04ZNgLMLLglZGHYQhnhgD7yYf8+CaOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-N-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-methyl-N-(phenylmethyl)-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>-benzyl-<I>N</I>-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-benzyl-N-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-methyl-N-(phenylmethyl)-1,3-benzothiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-N-methyl-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/C22H24N2O6S/c1-24(10-12-5-3-2-4-6-12)22(29)13-7-8-16-14(9-13)23-21(31-16)20-19(28)18(27)17(26)15(11-25)30-20/h2-9,15,17-20,25-28H,10-11H2,1H3/t15-,17+,18+,19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VRASKNXEUVWHEB-DABHTEOTSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
444.13550766

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
444.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC=CC=C1)C(=O)C2=CC3=C(C=C2)SC(=N3)C4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC=CC=C1)C(=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>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.13550766

> <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>
1  16  8
1  18  8
13  15  5
14  36  6
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
10  3  5
30  31  8
11  4  5
12  5  6
8  16  8
8  17  8

$$$$