49792299
  -OEChem-05102408452D

 46 48  0     1  0  0  0  0  0999 V2000
    5.8999   -5.9128    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -4.5038    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.0150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -0.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    1.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    4.6028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    3.1028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    4.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    2.6028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    4.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378   -2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366   -3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189   -4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121   -5.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -4.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.9128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.7928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    2.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    5.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    5.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    5.9128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -0.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -1.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518   -2.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685   -2.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721   -2.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355   -4.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -5.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
 12  5  1  1  0  0  0
  5 36  1  0  0  0  0
 13  6  1  1  0  0  0
  6 37  1  0  0  0  0
 14  7  1  6  0  0  0
  7 38  1  0  0  0  0
  8 17  1  0  0  0  0
  8 39  1  0  0  0  0
  9 21  2  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  1  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  6  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49792299

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABGAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAAABwAAAHgYQCAAADB7l3iawgZLIFgisAyVyVASC8KBnDzgAiJW4JsgLcCKhkzGXYAhnhgC7iIfw8CYOAAAAIACAAAAAAABAAQAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3,5-dichlorophenyl)methyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3,5-dichlorophenyl)methyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-4-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3,5-dichlorophenyl)methyl]-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(3,5-dichlorophenyl)methyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[3,5-bis(chloranyl)phenyl]methyl]-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3,5-dichlorobenzyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18Cl2N2O6S/c18-8-1-7(2-9(19)3-8)4-20-16(26)10-6-28-17(21-10)15-14(25)13(24)12(23)11(5-22)27-15/h1-3,6,11-15,22-25H,4-5H2,(H,20,26)/t11-,12+,13+,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VCQFFRIOOHZRAH-GZBLMMOJSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
448.0262629

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18Cl2N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
449.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C=C1Cl)Cl)CNC(=O)C2=CSC(=N2)C3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C=C1Cl)Cl)CNC(=O)C2=CSC(=N2)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.0262629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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  18  8
10  19  8
15  17  5
16  33  6
19  20  8
23  24  8
23  25  8
24  27  8
25  26  8
26  28  8
27  28  8
3  18  8
3  20  8
12  5  5
13  6  5
14  7  6

$$$$