11779542
  -OEChem-04292400292D

 38 40  0     0  0  0  0  0  0999 V2000
    4.3198    1.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7045   -0.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    1.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5762    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -2.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -1.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    1.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    2.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    2.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    2.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    1.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7226    2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8800   -0.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1167    0.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2724    0.9568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -2.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -3.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -2.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11779542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAGgAACAAADASAmAIyBsAABgCAAiBCAAACCAAgIAAIiAAGiIgNJyKGMRqAcCMlwBULuAeA4PwO4AADCAAYQADAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,5,7-trimethoxyphenanthrene-2,6-diol

> <PUBCHEM_IUPAC_CAS_NAME>
1,5,7-trimethoxyphenanthrene-2,6-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,5,7-trimethoxyphenanthrene-2,6-diol

> <PUBCHEM_IUPAC_NAME>
1,5,7-trimethoxyphenanthrene-2,6-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,5,7-trimethoxyphenanthrene-2,6-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,5,7-trimethoxyphenanthrene-2,6-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16O5/c1-20-13-8-9-4-5-11-10(6-7-12(18)16(11)21-2)14(9)17(22-3)15(13)19/h4-8,18-19H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LLRLPRUFUGWYOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
300.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
300.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3OC)O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3OC)O)OC)O

> <PUBCHEM_CACTVS_TPSA>
68.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  16  8
11  12  8
13  18  8
14  17  8
15  19  8
16  17  8
18  19  8
6  10  8
6  7  8
6  8  8
7  15  8
7  9  8
8  11  8
8  14  8
9  12  8
9  13  8

$$$$
