Mrv0541 05271411552D          

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M  END
> <DATABASE_ID>
CHEM043744

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(OC1C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C1OC(=O)C1=CN=CC=C1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H

> <INCHI_KEY>
MFZCIDXOLLEMOO-UHFFFAOYSA-N

> <FORMULA>
C42H30N6O12

> <MOLECULAR_WEIGHT>
810.7206

> <EXACT_MASS>
810.192170454

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
78.97563127650494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.883754877999999

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.017191554377561

> <JCHEM_POLAR_SURFACE_AREA>
235.1399999999999

> <JCHEM_REFRACTIVITY>
201.76559999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanicotinoyl inositol

> <JCHEM_VEBER_RULE>
0

> <NAME>
inositolniacinate

> <CAS>
6556-11-2

$$$$