Mrv0541 05061310532D          

 19 20  0  0  0  0            999 V2000
    6.1282    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032485

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-12-5-4-6-13(2)11-15-14(8-7-12)17(19-3)10-9-16(15)18/h6-7,9-10,18H,4-5,8,11H2,1-3H3/b12-7-,13-6-

> <INCHI_KEY>
SZKZGGBNARQQFB-HWBZFXJUSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.3554

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.730590055840395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.505417324666668

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.661353243855007

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822212224562149

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
81.18549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Flavidulol A

> <CAS>
117568-32-8

$$$$