Mrv2104 06072104342D          

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M  END
> <DATABASE_ID>
PHUB001911

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3

> <INCHI_KEY>
MBWXNTAXLNYFJB-UHFFFAOYNA-N

> <FORMULA>
C31H46O2

> <MOLECULAR_WEIGHT>
450.707

> <EXACT_MASS>
450.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
57.17170192843599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
9.696445808333333

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.22434341203462

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
142.95680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$