49791094
  -OEChem-05072405002D

 49 52  0     1  0  0  0  0  0999 V2000
    2.0000    2.8175    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -0.4872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9580   -0.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4580    2.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4580    0.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    2.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -2.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    1.1222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580    1.1835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4580    0.3175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9580    1.1835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9580   -0.5485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4580    0.3175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4580   -1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480    1.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7680    0.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3380    1.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480   -1.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3080    0.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9330   -1.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9330   -1.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0780    2.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7680   -0.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7680    2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2680   -2.8175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
 11  4  1  1  0  0  0
  4 38  1  0  0  0  0
 12  5  1  1  0  0  0
  5 39  1  0  0  0  0
 13  6  1  6  0  0  0
  6 40  1  0  0  0  0
  7 16  1  0  0  0  0
  7 41  1  0  0  0  0
  8 24  2  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  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  1  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  6  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  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 30  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49791094

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFgB9AAAHgYQCAAADB6h3iIwwbLIFgisAyVyVASD8KBlDzhImD0wZtgLMLLhl5GHYQhnlAD7yYf8+CaOEABAQAAAAQAgAICAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chlorophenyl)-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-(4-chlorophenyl)-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>-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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/C20H19ClN2O6S/c21-10-2-4-11(5-3-10)22-19(28)9-1-6-14-12(7-9)23-20(30-14)18-17(27)16(26)15(25)13(8-24)29-18/h1-7,13,15-18,24-27H,8H2,(H,22,28)/t13-,15+,16+,17-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BHIBNHWHGNMOHK-PLLDYVMSSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
450.0652352

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19ClN2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
450.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NC(=O)C2=CC3=C(C=C2)SC(=N3)C4C(C(C(C(O4)CO)O)O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1NC(=O)C2=CC3=C(C=C2)SC(=N3)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.0652352

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  16  5
15  35  6
18  19  8
18  20  8
19  21  8
2  17  8
2  19  8
20  22  8
21  23  8
22  23  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
11  4  5
12  5  5
13  6  6
9  17  8
9  18  8

$$$$