Mrv1652306031608342D          

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M  END
> <DATABASE_ID>
CHEM044791

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(C=C(CN2C(=O)N(CC3=CC(C4CCCCC4)=C(O)C(=C3)C3CCCCC3)C(=O)N(CC3=CC(C4CCCCC4)=C(O)C(=C3)C3CCCCC3)C2=O)C=C1C1CCCCC1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C60H81N3O6/c64-55-49(43-19-7-1-8-20-43)31-40(32-50(55)44-21-9-2-10-22-44)37-61-58(67)62(38-41-33-51(45-23-11-3-12-24-45)56(65)52(34-41)46-25-13-4-14-26-46)60(69)63(59(61)68)39-42-35-53(47-27-15-5-16-28-47)57(66)54(36-42)48-29-17-6-18-30-48/h31-36,43-48,64-66H,1-30,37-39H2

> <INCHI_KEY>
PKYNGKRCTDKWSY-UHFFFAOYSA-N

> <FORMULA>
C60H81N3O6

> <MOLECULAR_WEIGHT>
940.323

> <EXACT_MASS>
939.61253734

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
111.06057703825788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

> <ALOGPS_LOGP>
8.80

> <JCHEM_LOGP>
16.588875358

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.401711678575001

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.924590423855339

> <JCHEM_PKA_STRONGEST_BASIC>
-5.471697744496169

> <JCHEM_POLAR_SURFACE_AREA>
121.62

> <JCHEM_REFRACTIVITY>
276.348

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3,5-tris(3,5-dicyclohexyl-4-hydroxybenzyl)perhydro-1,3,5-triazine-2,4,6-trione

$$$$