Mrv2304 09082320262D          

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M  END
> <DATABASE_ID>
DB18058

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC(=CC(OCC)=C1O)C(C)(C1=CC(OCC)=C(O)C(OCC)=C1)C1=CC(OCC)=C(O)C(OCC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O9/c1-8-36-23-14-20(15-24(29(23)33)37-9-2)32(7,21-16-25(38-10-3)30(34)26(17-21)39-11-4)22-18-27(40-12-5)31(35)28(19-22)41-13-6/h14-19,33-35H,8-13H2,1-7H3

> <INCHI_KEY>
XBQUOTRVJFIZGM-UHFFFAOYSA-N

> <FORMULA>
C32H42O9

> <MOLECULAR_WEIGHT>
570.679

> <EXACT_MASS>
570.282882932

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00013308964827011497

> <JCHEM_AVERAGE_POLARIZABILITY>
63.70151861780701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[1,1-bis(3,5-diethoxy-4-hydroxyphenyl)ethyl]-2,6-diethoxyphenol

> <JCHEM_LOGP>
6.070034201000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.433211854195365

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.94921717007125

> <JCHEM_PKA_STRONGEST_BASIC>
-4.219749736812038

> <JCHEM_POLAR_SURFACE_AREA>
116.07000000000002

> <JCHEM_REFRACTIVITY>
159.00549999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[1,1-bis(3,5-diethoxy-4-hydroxyphenyl)ethyl]-2,6-diethoxyphenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18058

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AGS-499

> <SYNONYMS>
4,4',4''-(Ethane-1,1,1- triyl)tris(2,6-diethoxyphenol); Phenol, 4,4′,4′′-ethylidynetris[2,6-diethoxy-

$$$$