Mrv1533004241501352D          

 21 24  0  0  0  0            999 V2000
    2.5480    1.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    3.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    2.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    2.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 21  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230602

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C2OC3=CC(O)=CC(O)=C3C1OC1=CC(O)=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O6/c16-6-1-2-8-10(4-6)20-15-12-9(18)3-7(17)5-11(12)21-14(8)13(15)19/h1-5,13-19H

> <INCHI_KEY>
WOXYXFWUFXHROX-UHFFFAOYSA-N

> <FORMULA>
C15H12O6

> <MOLECULAR_WEIGHT>
288.255

> <EXACT_MASS>
288.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.348699003214968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,16-dioxatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4,6,10,12,14-hexaene-3,5,13,17-tetrol

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.540581993

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.483637778780349

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.781945551984618

> <JCHEM_PKA_STRONGEST_BASIC>
-3.732021451141791

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
71.4282

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,16-dioxatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4,6,10,12,14-hexaene-3,5,13,17-tetrol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0230602

> <GENERIC_NAME>
8,16-dioxatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4,6,10,12,14-hexaene-3,5,13,17-tetrol

$$$$