46944182
  -OEChem-04232408432D

 42 44  0     1  0  0  0  0  0999 V2000
    2.0000   -1.6891    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.5133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7104    2.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2626    0.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346   -0.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    3.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195    0.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5413    0.6767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6240    1.8791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    1.5427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4900    2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3590    0.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9315    0.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5915    2.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    0.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7021    1.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1006    2.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8522    0.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990   -0.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0269    3.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    2.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.7968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 10  4  1  1  0  0  0
  4 32  1  0  0  0  0
 11  5  1  1  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  6  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  1  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46944182

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAABwAAAHgYQCAAADB7l3iawgZLIFgisAyVyVASC8KBnDzgIiJW4JsgLcCKhkzGXYAhnhgC7iIfw8AYOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2-chlorophenyl)methyl]-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-thiazolecarboxamide

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17ClN2O5S/c17-9-4-2-1-3-8(9)5-18-15(23)10-7-25-16(19-10)14-13(22)12(21)11(6-20)24-14/h1-4,7,11-14,20-22H,5-6H2,(H,18,23)/t11-,12-,13-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NRODISFBMOUHJW-AAVRWANBSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
384.0546705

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17ClN2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
384.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)CNC(=O)C2=CSC(=N2)C3C(C(C(O3)CO)O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)CNC(=O)C2=CSC(=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.0546705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
12  14  6
13  29  5
16  17  8
2  15  8
2  17  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
10  4  5
11  5  5
8  15  8
8  16  8

$$$$