606662
  -OEChem-04282423402D

 46 48  0     1  0  0  0  0  0999 V2000
    6.3981   -2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   -0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    2.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    2.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842   -0.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042    1.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  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
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
606662

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAAAAAADQSgmAIyBoAABACAAiBCAAACCAAgIAAIiAAGiIgNJyKEMRqCOCKlwBUKqAfA4PwOoAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methoxy-3-(2,3,4-trimethoxyphenyl)chromane

> <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-3-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methoxy-3-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2<I>H</I>-chromene

> <PUBCHEM_IUPAC_NAME>
7-methoxy-3-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-3-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methoxy-3-(2,3,4-trimethoxyphenyl)chroman

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O5/c1-20-14-6-5-12-9-13(11-24-17(12)10-14)15-7-8-16(21-2)19(23-4)18(15)22-3/h5-8,10,13H,9,11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
AMLAGXGXHMFDOU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
330.14672380

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O5

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(CC(CO2)C3=C(C(=C(C=C3)OC)OC)OC)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(CC(CO2)C3=C(C(=C(C=C3)OC)OC)OC)C=C1

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.14672380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  20  8
18  19  8
6  9  3
9  12  8
9  13  8

$$$$
