Mrv0541 05061311102D          

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M  END
> <DATABASE_ID>
CHEM032800

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(C2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C1)C1=C(O)C(=O)C2=C(C=CC3=C2C1=CC=C3)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H22O4/c39-35-31-25(21-9-3-1-4-10-21)19-17-23-13-7-15-27(29(23)31)33(37(35)41)34-28-16-8-14-24-18-20-26(22-11-5-2-6-12-22)32(30(24)28)36(40)38(34)42/h1-20,41-42H

> <INCHI_KEY>
OSRDPAQFDDSKQU-UHFFFAOYSA-N

> <FORMULA>
C38H22O4

> <MOLECULAR_WEIGHT>
542.5789

> <EXACT_MASS>
542.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
59.78888578071841

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-(2-hydroxy-1-oxo-9-phenyl-1H-phenalen-3-yl)-9-phenyl-1H-phenalen-1-one

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
7.316173837999999

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.345821630526864

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.771532898668518

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7599209900189647

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
166.30540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(2-hydroxy-3-oxo-4-phenylphenalen-1-yl)-9-phenylphenalen-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,3'-Bisanigorufone

$$$$