Mrv0541 05061309302D          

 34 38  0  0  0  0            999 V2000
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  2  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 15  2  0  0  0  0
 22 21  1  0  0  0  0
 23 17  2  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 16  2  0  0  0  0
 25 17  1  0  0  0  0
 26 20  2  0  0  0  0
 26 23  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 11  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 12  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  2  0  0  0  0
 32 19  1  0  0  0  0
 32 26  1  0  0  0  0
 33 18  1  0  0  0  0
 33 27  1  0  0  0  0
 34 25  1  0  0  0  0
 34 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030623

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O6/c1-14(2)7-8-16-20-24(31)21-19(13-18-15(22(21)29)9-11-27(3,4)33-18)32-26(20)23(30)17-10-12-28(5,6)34-25(16)17/h7,9-13,29-30H,8H2,1-6H3

> <INCHI_KEY>
SSITWAPGVBPANU-UHFFFAOYSA-N

> <FORMULA>
C28H28O6

> <MOLECULAR_WEIGHT>
460.5183

> <EXACT_MASS>
460.188588628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.327521501449986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,12-dihydroxy-2,2,9,9-tetramethyl-14-(3-methylbut-2-en-1-yl)-9,13-dihydro-2H-1,6,8-trioxapentacen-13-one

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
6.532323380333333

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.448426398289024

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.78995210984896

> <JCHEM_PKA_STRONGEST_BASIC>
-4.30300460514258

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
133.80769999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,12-dihydroxy-2,2,9,9-tetramethyl-14-(3-methylbut-2-en-1-yl)-1,6,8-trioxapentacen-13-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Garcimangosone A

$$$$