Mrv0541 04261301292D          

 22 24  0  0  0  0            999 V2000
    2.8574    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    1.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.7910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7147    0.0184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    0.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  6  0  0  0
 18  3  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM031021

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(O)=C2C(=O)[C@@H](O)[C@H](OC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,15-18,20H,1H3/t15-,16-/m1/s1

> <INCHI_KEY>
LZLGHWHSUZVUFZ-HZPDHXFCSA-N

> <FORMULA>
C16H14O6

> <MOLECULAR_WEIGHT>
302.2788

> <EXACT_MASS>
302.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.139849594420895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.265843645666667

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.941597916788426

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.291140087000118

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9292704190853494

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
77.11030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Folerogenin

> <CAS>
35815-06-6

$$$$