Mrv0541 05061307002D          

 26 28  0  0  0  0            999 V2000
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  2  0  0  0  0
 15  9  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027483

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(O)C=C(\C=C2\OC(=O)C(O)=C(C2=O)C2=CC(O)=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O8/c19-10-3-1-8(5-12(10)21)6-14-16(23)15(17(24)18(25)26-14)9-2-4-11(20)13(22)7-9/h1-7,19-22,24H/b14-6+

> <INCHI_KEY>
TXXYFFLNPXAMTR-MKMNVTDBSA-N

> <FORMULA>
C18H12O8

> <MOLECULAR_WEIGHT>
356.2831

> <EXACT_MASS>
356.05321736

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.49566640867108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-4-(3,4-dihydroxyphenyl)-6-[(3,4-dihydroxyphenyl)methylidene]-3-hydroxy-5,6-dihydro-2H-pyran-2,5-dione

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.432159655333333

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.637051083291542

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.665938449156294

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7162767532064906

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
91.39259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-4-(3,4-dihydroxyphenyl)-6-[(3,4-dihydroxyphenyl)methylidene]-3-hydroxypyran-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Grevilline C

> <CAS>
41744-34-7

$$$$