121232948
  -OEChem-12132109242D

 55 59  0     1  0  0  0  0  0999 V2000
   10.4786   -1.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1214    1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0622   -2.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0622   -0.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786    0.1784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0622   -0.6264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5323   -0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7892    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0622   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5622   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5622    0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5622   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5622    0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0622   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5622   -3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0411    0.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3439   -1.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3362    0.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1718    1.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2522   -2.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2522    0.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3140    2.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8722    0.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294   -2.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3722   -0.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0252   -2.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2522   -3.7614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0991   -3.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    3.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 44  1  0  0  0  0
  3 18  1  0  0  0  0
  3 46  1  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  1  0  0  0  0
  5 35  1  0  0  0  0
  6 26  1  0  0  0  0
  6 48  1  0  0  0  0
  7 27  1  0  0  0  0
  7 49  1  0  0  0  0
  8 30  2  0  0  0  0
  9 31  1  0  0  0  0
  9 54  1  0  0  0  0
 10 33  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  1  0  0  0
 11 36  1  0  0  0  0
 12 16  1  6  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 47  1  0  0  0  0
 33 34  2  0  0  0  0
 34 50  1  0  0  0  0
 35 51  1  0  0  0  0
 35 52  1  0  0  0  0
 35 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121232948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
831

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAAwYMEAAAAAAEiBUAAAGgAACAAADRSgmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNNzaGNRqCeWOl4BULuQfI7PzOoAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydrobenzofuran-5-yl]chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydrobenzofuran-5-yl]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5,7-trihydroxy-2-[(2<I>R</I>,3<I>S</I>)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one

> <PUBCHEM_IUPAC_NAME>
3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2R,3S)-3-(hydroxymethyl)-2-(3-methoxy-4-oxidanyl-phenyl)-7-oxidanyl-2,3-dihydro-1-benzofuran-5-yl]-3,5,7-tris(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-methylol-coumaran-5-yl]chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,23,26-30,32H,9H2,1H3/t14-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SFNRHEPTJDJBPD-FATZIPQQSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
480.10564683

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20O10

> <PUBCHEM_MOLECULAR_WEIGHT>
480.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.10564683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  15  5
12  16  6
13  14  8
13  17  8
14  18  8
16  21  8
16  22  8
17  19  8
18  20  8
19  20  8
21  24  8
22  25  8
23  27  8
24  26  8
25  26  8
27  30  8
28  29  8
28  32  8
29  30  8
29  31  8
31  34  8
32  33  8
33  34  8
4  23  8
4  28  8

$$$$
