49789884
  -OEChem-05072412272D

 46 49  0     1  0  0  0  0  0999 V2000
    8.2764   -0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8600    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3600   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.2990    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
   11.3600    1.2990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3600    1.2990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8600    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8600    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3600   -0.4330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8600    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    2.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    2.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0500    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7400    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4350   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0500   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3349   -1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3349   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4800    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1700    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1700   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6700   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13  3  1  1  0  0  0
  3 40  1  0  0  0  0
 14  4  1  6  0  0  0
  4 41  1  0  0  0  0
 15  5  1  1  0  0  0
  5 42  1  0  0  0  0
  6 19  1  0  0  0  0
  6 46  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 37  1  0  0  0  0
  9 18  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  6  0  0  0
 17 19  1  1  0  0  0
 17 36  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49789884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAGAAAAWAAAAA0QAAAAAAAAFgB8AAAHgQQCAAADDzh3gYwwbLIFgisAyVyVASD8KBlCjhImL04ZNgLMLLglZGHYQhnlgD7yYf8+CaOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclopropyl-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-cyclopropyl-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>-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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/C17H20N2O6S/c20-6-10-12(21)13(22)14(23)15(25-10)17-19-9-5-7(1-4-11(9)26-17)16(24)18-8-2-3-8/h1,4-5,8,10,12-15,20-23H,2-3,6H2,(H,18,24)/t10-,12+,13+,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JSJMQLCVFIZNAC-BGNCJLHMSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
380.10420754

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1NC(=O)C2=CC3=C(C=C2)SC(=N3)C4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1NC(=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>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.10420754

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  18  8
1  22  8
16  35  6
17  19  5
21  22  8
21  24  8
22  25  8
23  24  8
23  26  8
25  26  8
13  3  5
14  4  6
15  5  5
9  18  8
9  21  8

$$$$