49790096
  -OEChem-05132416332D

 47 50  0     1  0  0  0  0  0999 V2000
    4.5981   -1.3712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -1.1759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458    0.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8059   -1.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7014    1.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    0.4336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9969   -0.8712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9969    0.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0458   -1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580   -0.3712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8059    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8999   -1.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8999    0.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5089   -1.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2980   -1.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0721    0.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0777    0.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4019    0.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7411   -2.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2030    2.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  9  4  1  1  0  0  0
  4 36  1  0  0  0  0
  5 13  1  0  0  0  0
  5 37  1  0  0  0  0
  6 21  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  6  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  1  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49790096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB9AAAHgYQCAAADB7h3iYwwbLIFgisAyVyVASD8KBlDzhImL04ZtgLMLLhl5GHYQhlhgD7yYe8+AaOEAAAQAABAQAgAACAAAICAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-chlorophenyl)methyl]-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3-benzothiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2-chlorophenyl)methyl]-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3-benzothiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2-chlorophenyl)methyl]-2-[(2<I>R</I>,4<I>S</I>,5<I>R</I>)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-benzothiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2-chlorophenyl)methyl]-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-benzothiazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2-chlorophenyl)methyl]-2-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-1,3-benzothiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-chlorobenzyl)-2-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-1,3-benzothiazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19ClN2O4S/c21-13-4-2-1-3-12(13)9-22-19(26)11-5-6-18-14(7-11)23-20(28-18)16-8-15(25)17(10-24)27-16/h1-7,15-17,24-25H,8-10H2,(H,22,26)/t15-,16+,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YRSXRWGQRAKQEW-GVDBMIGSSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
418.0754060

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19ClN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
418.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1C2=NC3=C(S2)C=CC(=C3)C(=O)NCC4=CC=CC=C4Cl)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1C2=NC3=C(S2)C=CC(=C3)C(=O)NCC4=CC=CC=C4Cl)CO)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.0754060

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  13  6
12  33  5
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
2  14  8
2  16  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
9  4  5
7  14  8
7  15  8

$$$$