46947972
  -OEChem-04192421232D

 46 48  0     1  0  0  0  0  0999 V2000
    3.5488   -3.0290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    0.6627    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.6627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.7505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    4.2505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    2.7505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    3.7505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    2.2505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568   -1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378   -2.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   -3.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366   -3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189   -4.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -4.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121   -5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -5.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.4405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    1.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    4.7255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    4.7255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    5.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -0.7899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -2.0757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518   -3.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685   -2.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355   -4.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -4.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -5.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -6.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
 11  4  1  1  0  0  0
  4 35  1  0  0  0  0
 12  5  1  1  0  0  0
  5 36  1  0  0  0  0
 13  6  1  6  0  0  0
  6 37  1  0  0  0  0
  7 16  1  0  0  0  0
  7 38  1  0  0  0  0
  8 20  2  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  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  1  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46947972

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAAABwAAAHgYQCAAADB7l3iawgZLIFgisAyVyVASC8KBnDzgIiJW4JsgLcCKhkzGXYAhnhgC7iIfw8CYOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19ClN2O6S/c18-9-4-2-1-3-8(9)5-19-16(25)10-7-27-17(20-10)15-14(24)13(23)12(22)11(6-21)26-15/h1-4,7,11-15,21-24H,5-6H2,(H,19,25)/t11-,12+,13+,14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HXXWWUXFRNIHDI-GZBLMMOJSA-N

> <PUBCHEM_XLOGP3>
0.2

> <PUBCHEM_EXACT_MASS>
414.0652352

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19ClN2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
414.9

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

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.0652352

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
14  16  5
15  32  6
18  19  8
2  17  8
2  19  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
11  4  5
12  5  5
13  6  6
9  17  8
9  18  8

$$$$