Mrv0541 05061311152D          

 24 26  0  0  0  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21 16  1  0  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 23  3  1  0  0  0  0
 23 18  1  0  0  0  0
 24  9  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032898

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=C(C2COC3=C(C2)C=CC(O)=C3)C(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O6/c1-21-16-13(8-14(20)17(22-2)18(16)23-3)11-6-10-4-5-12(19)7-15(10)24-9-11/h4-5,7-8,11,19-20H,6,9H2,1-3H3

> <INCHI_KEY>
DGDBODTZBJMGDR-UHFFFAOYSA-N

> <FORMULA>
C18H20O6

> <MOLECULAR_WEIGHT>
332.3478

> <EXACT_MASS>
332.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.906873931363215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-hydroxy-2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.7186640803333337

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.558452358885702

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.701665252300335

> <JCHEM_PKA_STRONGEST_BASIC>
-4.31682063469211

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
88.3498

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-hydroxy-2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5'-Hydroxy-3'-methoxysativan

> <CAS>
139906-02-8

$$$$