Mrv1652303202019002D          

 20 22  0  0  0  0            999 V2000
    2.2962    0.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -1.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -1.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000747

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=CC2=C(C(O)=C1)C1=C(CC2)C=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O4/c1-19-11-7-10-4-3-9-5-6-13(20-2)16(18)15(9)14(10)12(17)8-11/h5-8,17-18H,3-4H2,1-2H3

> <INCHI_KEY>
JOPGVVOTXYNMIS-UHFFFAOYSA-N

> <FORMULA>
C16H16O4

> <MOLECULAR_WEIGHT>
272.2958

> <EXACT_MASS>
272.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.92285126768126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethoxy-9,10-dihydrophenanthrene-4,5-diol

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.2611148793333333

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.990595415752967

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.92105505912575

> <JCHEM_PKA_STRONGEST_BASIC>
-4.560352643183182

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
76.36259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethoxy-9,10-dihydrophenanthrene-4,5-diol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000747

> <GENERIC_NAME>
Cannithrene-2

$$$$