Mrv0541 05061307232D          

 22 26  0  0  0  0            999 V2000
   -0.4612   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    0.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116   -0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   -0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -2.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -1.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504   -0.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541   -0.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -2.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18 16  2  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20  6  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011998

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC2=C(C=C1)C1=C(C3=CC4=C(OCO4)C=C3O1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C16H8O6/c17-7-1-2-8-10(3-7)22-16(18)14-9-4-12-13(20-6-19-12)5-11(9)21-15(8)14/h1-5,17H,6H2

> <INCHI_KEY>
URMVEUAWRUQHON-UHFFFAOYSA-N

> <FORMULA>
C16H8O6

> <MOLECULAR_WEIGHT>
296.2311

> <EXACT_MASS>
296.032087988

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.02475642612746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.324120111666666

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.117088387657561

> <JCHEM_PKA_STRONGEST_BASIC>
-4.198783131496715

> <JCHEM_POLAR_SURFACE_AREA>
78.13000000000001

> <JCHEM_REFRACTIVITY>
73.4055

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
medicagol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011998

> <GENERIC_NAME>
Medicagol

$$$$