441564
  -OEChem-04282423512D

 38 40  0     1  0  0  0  0  0999 V2000
    5.1350    0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    2.5456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.4842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.4842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.4842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.4842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718    1.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3611    2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6503    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0290    3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009    3.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429    0.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364    3.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248    2.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    3.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12  2  1  1  0  0  0
  2 14  1  0  0  0  0
  8  3  1  1  0  0  0
  3 29  1  0  0  0  0
  9  4  1  6  0  0  0
  4 30  1  0  0  0  0
 10  5  1  6  0  0  0
  5 31  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  1  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAFgB8AAAHgAQCAAADBzxngc8zvLJlgCgAzRnRASCiCAxYiAI2aA/bJgfNuLEsZuneCjn0Bnf6AfQ4KwOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-2-(hydroxymethyl)-6-(1<I>H</I>-indol-3-yloxy)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-(1H-indol-3-yloxy)-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XVARCVCWNFACQC-RKQHYHRCSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
295.10558726

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
295.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.10558726

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
14  15  8
14  17  8
15  16  8
15  18  8
16  19  8
18  20  8
19  21  8
12  2  5
20  21  8
8  3  5
9  4  6
10  5  6
7  16  8
7  17  8

$$$$
