49786646
  -OEChem-04252406362D

 44 47  0     1  0  0  0  0  0999 V2000
    2.8660    2.6022    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.7025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798   -0.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9399   -1.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8353    1.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308   -1.3978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1798   -1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308   -0.3978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5920   -0.8978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9399    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6833   -1.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6429   -2.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320   -2.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339    0.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2061   -0.1404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2117   -0.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5358    0.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8751   -2.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    1.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  9  4  1  1  0  0  0
  4 35  1  0  0  0  0
  5 13  1  0  0  0  0
  5 36  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 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  6  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  1  0  0  0
 13 33  1  0  0  0  0
 13 34  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 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49786646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB9AAAHgYQCAAADB6h3iIwwbLIFgisAyVyVASD8KBlDzhImD0wZtgLMLLhl5GHYQhllAD7yYe8+AaOEAAAQAIAAQAgAACABAACAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17ClN2O4S/c20-11-2-1-3-12(7-11)21-18(25)10-4-5-17-13(6-10)22-19(27-17)15-8-14(24)16(9-23)26-15/h1-7,14-16,23-24H,8-9H2,(H,21,25)/t14-,15+,16+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OIWMYSVWSXBOJX-ARFHVFGLSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
404.0597559

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17ClN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
404.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1C2=NC3=C(S2)C=CC(=C3)C(=O)NC4=CC(=CC=C4)Cl)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1C2=NC3=C(S2)C=CC(=C3)C(=O)NC4=CC(=CC=C4)Cl)CO)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.0597559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  13  6
12  32  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
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
9  4  5
7  14  8
7  15  8

$$$$