163
  Mrv0541 02231214292D          

 31 32  0  0  1  0            999 V2000
    4.9740   -2.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215   -1.8770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5465   -1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9617   -1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2021   -0.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7867   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313   -2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423    0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2673    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6826    0.9619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7923    0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5076    0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2729    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7478    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533    3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  6  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  6  0  0  0
 18 21  1  0  0  0  0
 19 24  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00163

> <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)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

> <INCHI_KEY>
InChIKey=GVJHHUAWPYXKBD-IEOSBIPESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.28889054764235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
430.381080844

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H50O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
8.84

> <JCHEM_LOGP>
10.507717260000002

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MASS>
430.7061

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.80217812561418

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8526149017762

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
135.37409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin E

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00163

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Vitamin E

> <SYNONYMS>
(+)-alpha-tocopherol; (+)-α-tocopherol; (R,R,R)-alpha-tocopherol; (R,R,R)-α-tocopherol; alpha-Tocopherol; d-alpha-tocopherol; d-α-tocopherol

> <BRANDS>
Amino-Opti-E; Aquasol E

$$$$