440255
  -OEChem-04232403222D

 43 45  0     1  0  0  0  0  0999 V2000
    4.2690   -0.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718    2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3611    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6503    2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0290    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075    3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    2.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009    3.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429    1.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364    4.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248    2.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  1  0  0  0
  2 15  1  0  0  0  0
  9  3  1  1  0  0  0
  3 32  1  0  0  0  0
 10  4  1  6  0  0  0
  4 33  1  0  0  0  0
 11  5  1  6  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 37  1  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  1  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440255

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAFgB8AAAHgAQCAAADBzxngc8yPLJlgCoAzT3TACCgCAxAiAI2aE4ZJgZMPLAlZGmYAhl0AHPyAf8+e+egAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 2-(1H-indol-3-yl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-indol-3-yl)acetic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1<I>H</I>-indol-3-yl)acetate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] 2-(1H-indol-3-yl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-indol-3-yl)acetic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HHDMMUWDSFASNB-JZYAIQKZSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
337.11615195

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
337.32

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

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

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.11615195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  14  5
17  18  8
17  20  8
18  19  8
18  21  8
19  22  8
13  2  5
21  23  8
22  24  8
23  24  8
9  3  5
10  4  6
11  5  6
8  19  8
8  20  8

$$$$
