Mrv0541 05061311552D          

 23 25  0  0  0  0            999 V2000
   -2.1434    2.0625    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
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.1434    1.2375    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17  9  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20 13  1  0  0  0  0
 21  2  1  0  0  0  0
 21 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033712

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(CCC(O2)C2=CC(O)=C(OC)C(OC)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O5/c1-20-13-6-4-11-5-7-15(23-16(11)10-13)12-8-14(19)18(22-3)17(9-12)21-2/h4,6,8-10,15,19H,5,7H2,1-3H3

> <INCHI_KEY>
NOBIKWFGKRXGGQ-UHFFFAOYSA-N

> <FORMULA>
C18H20O5

> <MOLECULAR_WEIGHT>
316.3484

> <EXACT_MASS>
316.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.29124795127113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethoxy-5-(7-methoxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenol

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.3076927903333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.826220183398515

> <JCHEM_PKA_STRONGEST_BASIC>
-4.291124328909388

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
86.0851

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethoxy-5-(7-methoxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5'-Hydroxy-3',4',7-trimethoxyflavan

> <CAS>
133342-90-2

$$$$