49795738
  -OEChem-05052411582D

 41 43  0     1  0  0  0  0  0999 V2000
    5.4641   -3.3441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.8583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    1.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    2.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2136    0.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.2491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    2.2241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5195    1.2296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7104    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    1.8877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2626    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1440    1.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3590    0.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    3.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2088    2.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    1.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740    0.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5537    0.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    3.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6744    0.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    3.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  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  6  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 38  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 14  1  1  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  1  0  0  0
 14 31  1  0  0  0  0
 14 32  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 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795738

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABGAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAABwAAAHgYQCAAADB7l3iawgZLIFgisAyVyVASC8KBnDzgAiJW4JsgLcCKhkzGXYAhlhgC7iIew8AYOAAAAIACAAAAAAABAAQAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16Cl2N2O4S/c17-9-1-8(2-10(18)3-9)5-19-15(23)11-7-25-16(20-11)13-4-12(22)14(6-21)24-13/h1-3,7,12-14,21-22H,4-6H2,(H,19,23)/t12-,13-,14+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OKRCOVIDRRTFOQ-MELADBBJSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
402.0207836

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16Cl2N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
403.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1C2=NC(=CS2)C(=O)NCC3=CC(=CC(=C3)Cl)Cl)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@@H]1C2=NC(=CS2)C(=O)NCC3=CC(=CC(=C3)Cl)Cl)CO)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.0207836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  5
13  30  5
16  17  8
20  21  8
20  22  8
21  24  8
22  23  8
23  25  8
24  25  8
3  15  8
3  17  8
10  5  6
8  15  8
8  16  8

$$$$