49792606
  -OEChem-04252412282D

 52 55  0     1  0  0  0  0  0999 V2000
    2.8660    2.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8660    1.4330    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
    2.0000    0.9330    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   -0.0670    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
    5.4641    0.3130    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
    4.2690   -0.3770    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
    2.8660   -1.1870    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 27  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 39  1  0  0  0  0
 12  5  1  1  0  0  0
  5 40  1  0  0  0  0
 13  6  1  6  0  0  0
  6 41  1  0  0  0  0
  7 16  1  0  0  0  0
  7 42  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 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  1  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  6  0  0  0
 16 37  1  0  0  0  0
 16 38  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 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  2  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49792606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFgB9AAAHgYQCAAADB7h3iYwwbLIFgisAyVyVASD8KBlDzhImL04ZtgLMLLhl5GHYQhnhgD7yYf8+CaOEAAAQAABAQAgAACAAAICAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-chlorophenyl)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-[(2-chlorophenyl)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>-[(2-chlorophenyl)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-[(2-chlorophenyl)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>
N-[(2-chlorophenyl)methyl]-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-(2-chlorobenzyl)-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/C21H21ClN2O6S/c22-12-4-2-1-3-11(12)8-23-20(29)10-5-6-15-13(7-10)24-21(31-15)19-18(28)17(27)16(26)14(9-25)30-19/h1-7,14,16-19,25-28H,8-9H2,(H,23,29)/t14-,16+,17+,18-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SWJCDSCADAXKPE-QFACEVIFSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
464.0808853

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClN2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
464.9

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)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)Cl

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.0808853

> <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>
14  16  5
15  36  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
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
11  4  5
12  5  5
13  6  6
9  17  8
9  18  8

$$$$