Mrv2104 06072104322D          

 25 28  0  0  1  0            999 V2000
    3.6704    5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    6.5502    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
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
   -1.4289    4.9500    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  1  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
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  2  0  0  0  0
 15  5  1  0  0  0  0
 13 15  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 21 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 13 25  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB001711

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]1(COC2=C(C1)C=CC(O)=C2)C1=C(O)C2=C(OC(C)(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1

> <INCHI_KEY>
UUJBHSNXZMGYBT-ZDUSSCGKSA-N

> <FORMULA>
C20H20O4

> <MOLECULAR_WEIGHT>
324.376

> <EXACT_MASS>
324.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005262248163648329

> <JCHEM_AVERAGE_POLARIZABILITY>
35.935373557335545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]-2,2-dimethyl-2H-chromen-5-ol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.092301279333332

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.04965104700475

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.43811666002344

> <JCHEM_PKA_STRONGEST_BASIC>
-4.57964421964058

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
93.35359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phaseollinisoflavan

> <JCHEM_VEBER_RULE>
0

$$$$