46948282
  -OEChem-05072410372D

 47 50  0     1  0  0  0  0  0999 V2000
    2.0000    0.7766    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2234    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -1.0281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9118    0.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6719   -1.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5674    1.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    0.5814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8629   -0.7234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8629    0.2766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9118   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241   -0.2234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6719    0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7659   -1.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7659    0.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3749   -1.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1640   -1.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9382    0.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9437    0.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2679    1.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6071   -1.9278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0690    2.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
 10  5  1  1  0  0  0
  5 37  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  7 22  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  6  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46948282

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABGAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB9AAAHgYQCAAADB7h3iYwwbLIFgisAyVyVASD8KBlDzhImL04ZtgLMLLhl5GHYQhlhgD7yYe8+AaOEAAAYACAAQAgAADAAQACAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18Cl2N2O4S/c21-12-3-10(4-13(22)6-12)8-23-19(27)11-1-2-18-14(5-11)24-20(29-18)16-7-15(26)17(9-25)28-16/h1-6,15-17,25-26H,7-9H2,(H,23,27)/t15-,16+,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BRRYXCQSVCPTLQ-GVDBMIGSSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
452.0364336

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18Cl2N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
453.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1C2=NC3=C(S2)C=CC(=C3)C(=O)NCC4=CC(=CC(=C4)Cl)Cl)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(=C4)Cl)Cl)CO)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.0364336

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  14  6
13  34  5
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
24  25  8
24  26  8
25  28  8
26  27  8
27  29  8
28  29  8
3  15  8
3  17  8
10  5  5
8  15  8
8  16  8

$$$$