158975
  -OEChem-04292400402D

 34 36  0     0  0  0  0  0  0999 V2000
    4.6497    1.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501    1.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741    0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    1.5848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7074   -0.0698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    2.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    2.3174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    2.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    1.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.7711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0525    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
158975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
334

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAGgAACAAADASAmAIyBsAABgCAAiBCAAACCAAgIAAIiAAGiIgNJyKGMRqAcCMlwBULuAeA4PwO4AADCAAYQADAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-dimethoxyphenanthrene-2,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dimethoxyphenanthrene-2,7-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4-dimethoxyphenanthrene-2,7-diol

> <PUBCHEM_IUPAC_NAME>
3,4-dimethoxyphenanthrene-2,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dimethoxyphenanthrene-2,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dimethoxyphenanthrene-2,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O4/c1-19-15-13(18)8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(15)20-2/h3-8,17-18H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JZIYNZGPIKGKQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
270.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
270.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C=CC3=C(C2=C1OC)C=CC(=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C=CC3=C(C2=C1OC)C=CC(=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  11  8
12  15  8
13  15  8
14  17  8
16  18  8
17  18  8
5  6  8
5  7  8
5  9  8
6  14  8
6  8  8
7  10  8
7  12  8
8  11  8
8  16  8
9  13  8

$$$$
