9887712
  -OEChem-05062406432D

 53 55  0     1  0  0  0  0  0999 V2000
    4.5981   -1.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    3.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    4.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    4.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    5.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    5.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8  3  1  1  0  0  0
  3 36  1  0  0  0  0
  9  4  1  6  0  0  0
  4 37  1  0  0  0  0
 10  5  1  6  0  0  0
  5 38  1  0  0  0  0
  6 14  1  0  0  0  0
  6 44  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  1  0  0  0
 11 32  1  0  0  0  0
 12 14  1  1  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9887712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAGgIACAAADBagmCIyBoAABgCAAiBCAAACCAAgJQAIiAAGCogNNiKFMxqCeCClwBELqAfA4PQOJAACAAABAABIAAQAAAIAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-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-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JVHXJTBJCFBINQ-ADAARDCZSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
408.1339662

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25ClO6

> <PUBCHEM_MOLECULAR_WEIGHT>
408.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.1339662

> <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>
11  13  5
12  14  5
13  15  8
13  16  8
15  17  8
16  18  8
17  20  8
18  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
8  3  5
9  4  6
10  5  6

$$$$