Mrv1909 05201915242D          

 30 31  0  0  1  0            999 V2000
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   -8.4249    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4249   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7105    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671    0.0184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5671   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092    0.0184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5658    1.2559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2467    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    2.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    3.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7430    3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    4.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15394

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1

> <INCHI_KEY>
QUEDXNHFTDJVIY-DQCZWYHMSA-N

> <FORMULA>
C28H48O2

> <MOLECULAR_WEIGHT>
416.6795

> <EXACT_MASS>
416.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.11729989786745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
8.81

> <JCHEM_LOGP>
9.994295870666667

> <ALOGPS_LOGS>
-7.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.470460494566392

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852416276824041

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
130.33289999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.37e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15394

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
gamma-Tocopherol

> <SYNONYMS>
D-gamma-Tocopherol

$$$$