49791078
  -OEChem-05012417252D

 41 43  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
   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  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
    8.5413    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    1.5427    0.0000 C   0  0  1  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
    9.5915    2.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    0.4245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7329    0.0871    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
   10.1337   -0.3910    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
    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   -0.4991    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 20  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 32  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  6  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  6  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49791078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAABwAAAHgYQCAAADB7l3iawgZLIFgisAyVyVASC8KBnDzgIiJW4JsgLcCKhkzGXYAhlhgC7iIew8AYOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17ClN2O4S/c17-10-4-2-1-3-9(10)6-18-15(22)11-8-24-16(19-11)13-5-12(21)14(7-20)23-13/h1-4,8,12-14,20-21H,5-7H2,(H,18,22)/t12-,13-,14+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FKTNFLZINWZBQS-MELADBBJSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
368.0597559

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17ClN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
368.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1C2=NC(=CS2)C(=O)NCC3=CC=CC=C3Cl)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@@H]1C2=NC(=CS2)C(=O)NCC3=CC=CC=C3Cl)CO)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.0597559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  29  6
15  16  8
19  20  8
19  21  8
2  14  8
2  16  8
20  22  8
21  23  8
22  24  8
23  24  8
9  4  5
7  14  8
7  15  8

$$$$