24812758
  -OEChem-09272320532D

 56 59  0     1  0  0  0  0  0999 V2000
    4.0421   -1.8553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0424    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    3.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    5.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    4.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    3.2324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7172    4.2324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5832    2.7324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5832    4.7324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4492    4.2324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5832    1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    4.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832   -0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832   -1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -3.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -4.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -4.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    4.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201    2.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201    5.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862    3.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    5.2074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167    5.2074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    1.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    3.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    5.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201    6.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862    1.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -0.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    0.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -0.3752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632   -1.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832   -1.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032   -1.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -1.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -3.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -4.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -2.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -5.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -4.2551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  8  4  1  6  0  0  0
  4 40  1  0  0  0  0
  9  5  1  1  0  0  0
  5 41  1  0  0  0  0
 11  6  1  6  0  0  0
  6 42  1  0  0  0  0
  7 14  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  1  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  1  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24812758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQBAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAAAB0AAAGwQACAAADBSg2AoyAYAABgiEAiBCAAADAIAgCBBIiBgACIgJNiKgMRiCcAAlwAErqAfA4PQOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methyl-phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)-2-thiophenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methyl-phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methyl-phenyl]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XTNGUQKDFGDXSJ-ZXGKGEBGSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
444.14067323

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25FO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
444.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.14067323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1  22  8
1  24  8
10  13  5
12  14  5
13  15  8
13  16  8
15  17  8
16  19  8
17  18  8
18  19  8
22  23  8
23  25  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
8  4  6
9  5  5
11  6  6

$$$$