44257194
  -OEChem-04252417092D

 40 42  0     1  0  0  0  0  0999 V2000
    6.0682   -0.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.3246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449    1.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    1.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    3.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103   -3.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5744   -1.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013   -0.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9544   -0.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44257194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJyKGMRqCeCKlwBUKuAfA4PwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(3,4-dimethoxyphenyl)chromane-5,7-diol

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2<I>H</I>-chromene-5,7-diol

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(3,4-dimethoxyphenyl)chroman-5,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18O5/c1-20-15-5-3-10(7-17(15)21-2)14-6-4-12-13(19)8-11(18)9-16(12)22-14/h3,5,7-9,14,18-19H,4,6H2,1-2H3/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NMMYBAVYBMEWOL-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
302.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
302.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2CCC3=C(C=C(C=C3O2)O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)[C@@H]2CCC3=C(C=C(C=C3O2)O)O)OC

> <PUBCHEM_CACTVS_TPSA>
68.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.11542367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  13  8
10  15  8
11  14  8
12  16  8
13  18  8
14  17  8
15  19  8
16  17  8
18  20  8
19  20  8
6  10  5
9  11  8
9  12  8

$$$$