23844037
  -OEChem-10112121062D

 45 48  0     1  0  0  0  0  0999 V2000
   10.4728   -1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7834    1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0564   -0.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9006   -1.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605    1.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9121    1.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0564   -0.7497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4728    0.0550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0564   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0564   -1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0564    0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605    0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605   -1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9006    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945   -0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945   -1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3381   -1.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353    0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4364   -1.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0564   -2.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6764   -1.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6764    0.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0564    0.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4364    0.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605   -2.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3901    1.1334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3664   -1.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    1.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4588   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    2.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 37  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  1  0  0  0  0
  5 39  1  0  0  0  0
  6 19  2  0  0  0  0
  7 27  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23844037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEiBQAAAGgAACAAADFSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgNNzaGNRqCeWCl4BULuYfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-dihydroxy-2-(1-hydroxy-1-methyl-ethyl)-6-(4-hydroxyphenyl)-2,3-dihydrofuro[3,2-g]chromen-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dihydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g][1]benzopyran-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4-dihydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one

> <PUBCHEM_IUPAC_NAME>
3,4-dihydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(4-hydroxyphenyl)-3,4-bis(oxidanyl)-2-(2-oxidanylpropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dihydroxy-2-(1-hydroxy-1-methyl-ethyl)-6-(4-hydroxyphenyl)-2,3-dihydrofuro[3,2-g]chromen-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O7/c1-20(2,25)19-18(24)15-13(27-19)7-12-14(17(15)23)16(22)11(8-26-12)9-3-5-10(21)6-4-9/h3-8,18-19,21,23-25H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DMNFLFWDOVOSQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
370.10525291

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O7

> <PUBCHEM_MOLECULAR_WEIGHT>
370.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1C(C2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1C(C2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.10525291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  12  8
11  15  8
12  16  8
15  17  8
16  18  8
17  18  8
17  19  8
19  20  8
9  2  3
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
4  18  8
4  21  8
8  10  3

$$$$
