443638
  -OEChem-05201302302D

 34 36  0     1  0  0  0  0  0999 V2000
    6.3301    0.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785   -2.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -1.3846    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.4672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    1.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -1.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  1  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443638

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
328

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMNyKGMRqCeCClwBUIuAeA4OwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(4-hydroxyphenyl)chromane-4,5,7-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(4-hydroxyphenyl)chroman-4,5,7-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RPKUCYSGAXIESU-ABLWVSNPSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
274.084124

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
274.26866

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C2=C(C=C(C=C2OC1C3=CC=C(C=C3)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
90.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.084124

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
18

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
8  2  3
7  11  5
9  10  8
9  12  8

$$$$