Mrv0541 05061310482D          

 28 31  0  0  0  0            999 V2000
    0.0000   -1.6500    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    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
    0.0000    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
   -1.4289    2.4750    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
   -1.4289    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
    0.0000    3.3000    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
    1.4289    0.8250    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
    0.7145    1.2375    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
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  8  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24  1  1  0  0  0  0
 24 14  1  0  0  0  0
 25  5  1  0  0  0  0
 25 15  1  0  0  0  0
 26  9  1  0  0  0  0
 26 18  1  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032384

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2C=CC(=O)OC2=C(OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O10/c1-24-14-7-2-3-10(20)27-16(7)17(15-8(14)4-5-25-15)28-18-13(23)12(22)11(21)9(6-19)26-18/h2-5,9,11-13,18-19,21-23H,6H2,1H3

> <INCHI_KEY>
BPZBSASYSWKXFS-UHFFFAOYSA-N

> <FORMULA>
C18H18O10

> <MOLECULAR_WEIGHT>
394.3295

> <EXACT_MASS>
394.089996796

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.958234883211965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxy-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.7868216646666673

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195995075939187

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199885503142008

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662391406

> <JCHEM_POLAR_SURFACE_AREA>
148.04999999999998

> <JCHEM_REFRACTIVITY>
90.97819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
9-Hydroxy-4-methoxypsoralen 9-glucoside

> <CAS>
115356-06-4

$$$$