Mrv0541 05061311112D          

 23 25  0  0  0  0            999 V2000
    6.4302    2.0625    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
    4.2868    2.4750    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
    5.0013   -0.4125    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
    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
    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
    5.7158    0.8250    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
    4.2868    0.8250    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
    0.0000   -1.6500    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
    3.5724    1.2375    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
    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
  7  6  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  2  0  0  0  0
 17 14  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20 15  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 10  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032838

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C(OC)=C(C=C1)C1COC2=C(C1)C=CC(O)=C2

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

> <INCHI_KEY>
NAIULWLSYSLHJW-UHFFFAOYSA-N

> <FORMULA>
C18H20O5

> <MOLECULAR_WEIGHT>
316.3484

> <EXACT_MASS>
316.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.08779226052079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.0222294020000002

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.781421490992235

> <JCHEM_PKA_STRONGEST_BASIC>
-4.30205315497475

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
86.3689

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Hydroxy-2',3',4'-trimethoxyisoflavan

> <CAS>
136027-12-8

$$$$