Mrv0541 02251208162D          

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M  END
> <DATABASE_ID>
DB11340

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C(O)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+

> <INCHI_KEY>
QNTNKSLOFHEFPK-UPTCCGCDSA-N

> <FORMULA>
C59H92O4

> <MOLECULAR_WEIGHT>
865.3594

> <EXACT_MASS>
864.699561432

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005512591728148452

> <JCHEM_AVERAGE_POLARIZABILITY>
112.45910522325084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol

> <ALOGPS_LOGP>
9.68

> <JCHEM_LOGP>
18.230189505000002

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.153761006645082

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.266548299637904

> <JCHEM_PKA_STRONGEST_BASIC>
-4.664919089384427

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
286.4536

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11340

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ubiquinol

> <PRODUCTS>
Co-Balamin; Co-Veratrol

$$$$