49791187
  -OEChem-04252406092D

 52 55  0     1  0  0  0  0  0999 V2000
    3.7320   -1.5670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8241   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3241    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3241    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8241   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8241    1.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3241    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8241    1.2990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8241   -0.4330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3241    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3241   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5141    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6341    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2041    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5141   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8991   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7990   -1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7990   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9441    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6341   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6341    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1341   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  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 40  1  0  0  0  0
 13  6  1  1  0  0  0
  6 41  1  0  0  0  0
 14  7  1  6  0  0  0
  7 42  1  0  0  0  0
  8 17  1  0  0  0  0
  8 43  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 47  1  0  0  0  0
 12 13  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  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  1  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  6  0  0  0
 17 38  1  0  0  0  0
 17 39  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 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49791187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABGAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFgB9AAAHgYQCAAADB7h3iYwwbLIFgisAyVyVASD8KBlDzhImL04ZtgLMLLhl5GHYQhnhgD7yYf8+CaOEAAAYACAAQAgAADAAQACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3,5-dichlorophenyl)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-[(3,5-dichlorophenyl)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>-[(3,5-dichlorophenyl)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-[(3,5-dichlorophenyl)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-[[3,5-bis(chloranyl)phenyl]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-(3,5-dichlorobenzyl)-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/C21H20Cl2N2O6S/c22-11-3-9(4-12(23)6-11)7-24-20(30)10-1-2-15-13(5-10)25-21(32-15)19-18(29)17(28)16(27)14(8-26)31-19/h1-6,14,16-19,26-29H,7-8H2,(H,24,30)/t14-,16+,17+,18-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WVGFUIFEXBGODM-QFACEVIFSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
498.0419129

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20Cl2N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
499.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1C(=O)NCC3=CC(=CC(=C3)Cl)Cl)N=C(S2)C4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1C(=O)NCC3=CC(=CC(=C3)Cl)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>
498.0419129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  37  6
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
27  28  8
27  29  8
28  31  8
29  30  8
3  18  8
3  20  8
30  32  8
31  32  8
12  5  5
13  6  5
14  7  6

$$$$