Mrv0541 05061305302D          

 25 27  0  0  0  0            999 V2000
   -1.2169    2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    3.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024817

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=CC(=C1OC)C1=C(O)C=CC(CCC(=O)CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O4/c1-24-20-13-15-5-3-4-6-16(22)9-7-14-8-10-19(23)17(11-14)18(12-15)21(20)25-2/h8,10-13,23H,3-7,9H2,1-2H3

> <INCHI_KEY>
UCIYWYZLILBGOL-UHFFFAOYSA-N

> <FORMULA>
C21H24O4

> <MOLECULAR_WEIGHT>
340.4129

> <EXACT_MASS>
340.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.817743496845154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.608305800666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.95916932949684

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601027189204051

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
98.02809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Deoxymyricanone

> <CAS>
110007-10-8

$$$$