11983285
  -OEChem-04292400302D

 38 40  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
    9.0343   -0.2636    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
    8.1741    0.2464    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
    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
    3.7320   -1.2813    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
    7.2800    1.8088    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
    9.9060    0.2263    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
    5.8415    1.5848    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
    7.2777    2.4288    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
    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
    9.0525    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2098   -0.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4465    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6023    0.7668    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
  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 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  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 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  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 19  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  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>
11983285

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
JHNVCKNCEVZGGC-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=CC2=C1C=CC3=CC(=C(C(=C32)OC)OC)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)OC)OC)O)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  19  8
15  17  8
16  17  8
18  19  8
6  10  8
6  7  8
6  8  8
7  14  8
7  9  8
8  11  8
8  15  8
9  12  8
9  13  8

$$$$
