Mrv1652303192001543D          

 21 23  0  0  0  0            999 V2000
    5.3641    0.8116   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172    2.6877    1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -2.4093   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -2.4493   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -1.3007   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    0.7467    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    0.4735    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -1.3376   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -0.2601   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -1.4663   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.7450    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -0.5889    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    0.6095    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -0.2942   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -0.3559   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -1.5628   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    1.7988    0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282   -0.7182    0.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -2.6848   -1.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -0.2724   -0.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    1.7220    1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000748

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=CC(O)=C2C(C=CC3=C2C(OC)=CC(O)=C3O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-20-9-5-8-3-4-10-15(14(8)11(17)6-9)13(21-2)7-12(18)16(10)19/h3-7,17-19H,1-2H3

> <INCHI_KEY>
FBTSZZALORIKJQ-UHFFFAOYSA-N

> <FORMULA>
C16H14O5

> <MOLECULAR_WEIGHT>
286.283

> <EXACT_MASS>
286.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.1361209775865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dimethoxyphenanthrene-1,2,5-triol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.726160833

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.340605117452284

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.649205765494695

> <JCHEM_PKA_STRONGEST_BASIC>
-4.543486469886192

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
77.82750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7-dimethoxyphenanthrene-1,2,5-triol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000748

> <GENERIC_NAME>
4,7-Dimethoxy-1,2,5-trihydroxyphenanthrene

$$$$