49792481
  -OEChem-05102400502D

 49 52  0     1  0  0  0  0  0999 V2000
    9.1424   -0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7260    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7260    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2260   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1424    1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.9330    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
    2.5000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2260    1.2990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2260    1.2990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7260    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7260    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2260   -0.4330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7260    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    1.5319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9160    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6060    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0360    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3010   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9160   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2009   -1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2009   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0360   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5360   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 14  3  1  1  0  0  0
  3 43  1  0  0  0  0
 15  4  1  6  0  0  0
  4 44  1  0  0  0  0
 16  5  1  1  0  0  0
  5 45  1  0  0  0  0
  6 20  1  0  0  0  0
  6 47  1  0  0  0  0
  7 21  2  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 42  1  0  0  0  0
  9 19  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  6  0  0  0
 18 20  1  1  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49792481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAGAAAAWAAAAA0QAAAAAAAAFgB8AAAHgQQCAAADRzh3gYwwbLIFgisAyVyVASD8KBlCjhImL04ZNgLMLLglZGHYQhnlgD7yYf8+CaOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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>-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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/C18H22N2O6S/c21-7-11-13(22)14(23)15(24)16(26-11)18-20-10-5-9(3-4-12(10)27-18)17(25)19-6-8-1-2-8/h3-5,8,11,13-16,21-24H,1-2,6-7H2,(H,19,25)/t11-,13+,14+,15-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HCEGRUGUHPFLMW-DZQJYWQESA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
394.11985760

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
394.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1CNC(=O)C2=CC3=C(C=C2)SC(=N3)C4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1CNC(=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>
394.11985760

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  19  8
1  23  8
17  38  6
18  20  5
22  23  8
22  25  8
23  26  8
24  25  8
24  27  8
26  27  8
14  3  5
15  4  6
16  5  5
9  19  8
9  22  8

$$$$