67398014
  -OEChem-04192415222D

 57 60  0     1  0  0  0  0  0999 V2000
    7.7619   -0.3660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.1594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.7688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.3660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2619    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7619    1.3660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7619   -0.3660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2619    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    4.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    4.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    3.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    0.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    2.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    3.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -4.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -2.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -4.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
 11  3  1  1  0  0  0
  3 17  1  0  0  0  0
 12  4  1  6  0  0  0
  4 18  1  0  0  0  0
 13  5  1  6  0  0  0
  5 19  1  0  0  0  0
 14  6  1  6  0  0  0
  6 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 19  2  0  0  0  0
 10 25  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 54  1  0  0  0  0
 32 34  1  0  0  0  0
 32 55  1  0  0  0  0
 33 34  2  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67398014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
753

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABgAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFgB9AAAHgQAAAAADByl3gKyz7IIFAisAyTyTACD+KBhKjhImDw2bJgNJqLksZuGOCjnwBHq6AfQwCAOAAAAAAAIAQAAAAAAABACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,4S,5R,6S)-4,5-diacetoxy-6-[2-(1,3-benzothiazol-2-yl)phenoxy]tetrahydrothiopyran-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-thianyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-4,5-diacetyloxy-6-[2-(1,3-benzothiazol-2-yl)phenoxy]thian-3-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(1,3-benzothiazol-2-yl)phenoxy]thian-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(1,3-benzothiazol-2-yl)phenoxy]thian-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,4S,5R,6S)-4,5-diacetoxy-6-[2-(1,3-benzothiazol-2-yl)phenoxy]tetrahydrothiopyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23NO7S2/c1-13(26)29-19-12-33-24(22(31-15(3)28)21(19)30-14(2)27)32-18-10-6-4-8-16(18)23-25-17-9-5-7-11-20(17)34-23/h4-11,19,21-22,24H,12H2,1-3H3/t19-,21+,22-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TWNNXWWRVPPEHR-SPHCQZIESA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
501.09159442

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23NO7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
501.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CSC(C(C1OC(=O)C)OC(=O)C)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@@H]1CS[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.09159442

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
10  25  8
10  30  8
16  20  8
16  21  8
2  25  8
2  29  8
20  26  8
21  27  8
26  28  8
27  28  8
29  30  8
29  31  8
11  3  5
30  32  8
31  33  8
32  34  8
33  34  8
12  4  6
13  5  6
14  6  6

$$$$