11949646
  -OEChem-05052403462D

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    6.1808   -1.3038    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    4.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    4.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -4.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    4.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3147    3.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1808    4.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1808    2.6962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0468    4.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1808    1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    4.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3147    0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -4.8038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4487   -0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -5.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -4.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -6.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    4.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    5.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    2.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    3.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    5.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143    5.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    5.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    3.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    1.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    6.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    1.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -5.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    0.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -0.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -0.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -6.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -5.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    4.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -3.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -4.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -6.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -6.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -1.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -1.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -3.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -3.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  9  3  1  1  0  0  0
  3 39  1  0  0  0  0
 10  4  1  6  0  0  0
  4 40  1  0  0  0  0
 11  5  1  6  0  0  0
  5 42  1  0  0  0  0
  6 15  1  0  0  0  0
  6 50  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
 19  8  1  1  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  1  0  0  0
 12 35  1  0  0  0  0
 13 15  1  1  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
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 18 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  1  0  0  0  0
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 20 26  1  0  0  0  0
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 22 25  1  0  0  0  0
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 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
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 28 55  1  0  0  0  0
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 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11949646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAEAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAAABQAAAGgIACAAADBagmCIwBoAABgCAAiBCAAACCAAgJQAIiAAGCogNNiKFMxqCeCClwBELqAfA4PQOJAACAAABAABIAAQAAAIAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(3S)-3-oxolanyl]oxy]phenyl]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-[(3<I>S</I>)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OBWASQILIWPZMG-QZMOQZSNSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
450.1445309

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27ClO7

> <PUBCHEM_MOLECULAR_WEIGHT>
450.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCC1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.1445309

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
12  14  5
13  15  5
14  16  8
14  17  8
16  18  8
17  21  8
18  23  8
21  23  8
26  28  8
26  29  8
27  30  8
27  31  8
28  30  8
29  31  8
9  3  5
10  4  6
11  5  6
19  8  5

$$$$