46948263
  -OEChem-04262401032D

 60 63  0     1  0  0  0  0  0999 V2000
   11.6065   -0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6901   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6901   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065    1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6901    1.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1901    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6901    1.2990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6901   -0.4330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1901    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1901   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5670    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
    6.3301    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9330    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
    5.4641   -0.0670    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
    4.5981   -0.5670    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    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3801    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5001    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0701    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3801   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7651   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6650   -1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6650   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8101    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5001    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0001   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.4330    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 41  1  0  0  0  0
 12  4  1  1  0  0  0
  4 42  1  0  0  0  0
 13  5  1  6  0  0  0
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  6 44  1  0  0  0  0
  7 24  2  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 48  1  0  0  0  0
 10 28  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
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 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  6  0  0  0
 16 39  1  0  0  0  0
 16 40  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 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 47  1  0  0  0  0
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 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46948263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFgB9AAAHgQQCAAADBzh3gYywbPIFgisAyVyVASD8KBlCjhImL04ZNgLMLLglZGHYQhnhgD7yYf8+CaOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[3-(dimethylamino)phenyl]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-(dimethylamino)phenyl]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-(dimethylamino)phenyl]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-(dimethylamino)phenyl]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-(dimethylamino)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-(dimethylamino)benzyl]-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/C23H27N3O6S/c1-26(2)14-5-3-4-12(8-14)10-24-22(31)13-6-7-17-15(9-13)25-23(33-17)21-20(30)19(29)18(28)16(11-27)32-21/h3-9,16,18-21,27-30H,10-11H2,1-2H3,(H,24,31)/t16-,18+,19+,20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PJLJBYOLAWJYCI-OBJCFNGXSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
473.16205676

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
473.5

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

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

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.16205676

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  38  6
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
26  27  8
26  29  8
27  28  8
28  30  8
29  31  8
11  3  5
30  31  8
12  4  5
13  5  6
8  17  8
8  18  8

$$$$