156485443
  -OEChem-04282423222D

 70 72  0     1  0  0  0  0  0999 V2000
    5.1350   -1.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0991    2.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0991    0.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5991    4.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    2.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -3.3455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -3.3455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.3455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -2.3455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    0.6545    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0991    2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5991    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5991    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0991    3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0991    2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0991    3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0991    2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5991    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.6555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7596    0.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -0.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9915    1.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6817    1.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7068    3.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0165    3.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    3.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    3.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7891    4.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7891    1.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4091    1.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2891    5.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9091    2.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 50  1  0  0  0  0
  4 17  1  0  0  0  0
  4 51  1  0  0  0  0
  5 18  1  0  0  0  0
  5 52  1  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  7 21  1  0  0  0  0
  7 57  1  0  0  0  0
  8 29  1  0  0  0  0
  8 32  1  0  0  0  0
  9 30  1  0  0  0  0
  9 34  1  0  0  0  0
 10 29  2  0  0  0  0
 11 30  2  0  0  0  0
 12 31  1  0  0  0  0
 12 62  1  0  0  0  0
 13 31  2  0  0  0  0
 14 38  1  0  0  0  0
 14 69  1  0  0  0  0
 15 40  1  0  0  0  0
 15 70  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 31  1  0  0  0  0
 28 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 35  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 66  1  0  0  0  0
 37 39  2  0  0  0  0
 37 67  1  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
 39 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156485443

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
964

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAAABAAAAGgAACAAADRSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAEGiMgZNjKCMRKicAElwBEPuYfI5rwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxo-ethyl]-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-3-ylidene]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4H-pyran-3-ylidene]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4<I>H</I>-pyran-3-ylidene]acetic acid

> <PUBCHEM_IUPAC_NAME>
(2Z)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-2-[4-[2-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-oxidanylidene-ethyl]-2-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-methoxycarbonyl-4H-pyran-3-ylidene]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-2-[5-carbomethoxy-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-keto-ethyl]-2-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-4H-pyran-3-ylidene]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30O15/c1-36-23(35)14-10-38-24(40-25-22(34)21(33)20(32)17(9-26)39-25)13(7-18(29)30)12(14)8-19(31)37-5-4-11-2-3-15(27)16(28)6-11/h2-3,6-7,10,12,17,20-22,24-28,32-34H,4-5,8-9H2,1H3,(H,29,30)/b13-7-

> <PUBCHEM_IUPAC_INCHIKEY>
XJDJODWHDUVAGF-QPEQYQDCSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
570.15847025

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30O15

> <PUBCHEM_MOLECULAR_WEIGHT>
570.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=COC(C(=CC(=O)O)C1CC(=O)OCCC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=COC(/C(=C\C(=O)O)/C1CC(=O)OCCC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
239

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
570.15847025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
19  21  3
20  2  3
22  2  3
23  26  3
16  3  3
35  36  8
35  37  8
36  38  8
37  39  8
38  40  8
39  40  8
17  4  3
18  5  3

$$$$
