Mrv0541 02241218542D          

 30 32  0  0  0  0            999 V2000
   -0.5767    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -2.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.4013    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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032478

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1C(C)C(C2=C(OC)C(OC)=CC(OC)=C12)C1=C(OC)C=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-9-14-13(2)21(15-10-17(26-4)18(27-5)11-16(15)25-3)23-22(14)19(28-6)12-20(29-7)24(23)30-8/h10-14,21H,9H2,1-8H3

> <INCHI_KEY>
ZPOQFZFDKXZAGL-UHFFFAOYSA-N

> <FORMULA>
C24H32O6

> <MOLECULAR_WEIGHT>
416.5073

> <EXACT_MASS>
416.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.907153105027284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.4743336896666674

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.090329431244719

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
116.06019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene

> <JCHEM_VEBER_RULE>
0

> <NAME>
Diasarone 2

> <CAS>
80434-33-9

$$$$