49789844
  -OEChem-04242413062D

 52 54  0     1  0  0  0  0  0999 V2000
   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
    2.8660    0.9330    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
    2.0000    1.4330    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
    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
    6.3301    0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
 11  3  1  1  0  0  0
  3 36  1  0  0  0  0
 12  4  1  1  0  0  0
  4 37  1  0  0  0  0
 13  5  1  6  0  0  0
  5 38  1  0  0  0  0
  6 16  1  0  0  0  0
  6 39  1  0  0  0  0
  7 24  2  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  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 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  1  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  6  0  0  0
 16 34  1  0  0  0  0
 16 35  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 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49789844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAFgB8AAAHgQQCAAADBzh3gYywbLIFgisAyVyVASD8KBlCjhImL04ZNgLMLLglZGHYQhnlgD7yYf8+CaOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-methoxypropyl)-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-methoxypropyl)-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-methoxypropyl)-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-methoxypropyl)-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-(3-methoxypropyl)-1,3-benzothiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-methoxypropyl)-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/C18H24N2O7S/c1-26-6-2-5-19-17(25)9-3-4-12-10(7-9)20-18(28-12)16-15(24)14(23)13(22)11(8-21)27-16/h3-4,7,11,13-16,21-24H,2,5-6,8H2,1H3,(H,19,25)/t11-,13+,14+,15-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WXUFCKQGEQTOIO-DZQJYWQESA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
412.13042228

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCCNC(=O)C1=CC2=C(C=C1)SC(=N2)C3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCCNC(=O)C1=CC2=C(C=C1)SC(=N2)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
170

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.13042228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  17  8
1  19  8
14  16  5
15  33  6
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
11  3  5
12  4  5
13  5  6
9  17  8
9  18  8

$$$$