163
  Mrv1902 03251920282D          

 33 34  0  0  1  0            999 V2000
    5.1540   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -3.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238    0.4259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3381    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817    0.4259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7672    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1961    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594   -1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6251    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    0.4259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4817   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022   -1.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7685    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -2.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076   -2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4830    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1974    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648   -2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -1.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503   -3.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9119    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1974   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9119    1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6263    0.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 21 25  1  0  0  0  0
 18 21  1  0  0  0  0
 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  1  0  0  0
 13 15  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  1  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
  3  4  1  1  0  0  0
  1  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  6  0  0  0
  1 14  1  0  0  0  0
  5  9  1  0  0  0  0
 12 14  2  0  0  0  0
  9 12  1  0  0  0  0
 14 20  1  0  0  0  0
 12 19  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 19 24  2  0  0  0  0
 22 24  1  0  0  0  0
 19 27  1  0  0  0  0
 22 29  1  0  0  0  0
  2 24  1  0  0  0  0
 26 30  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02311

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C)CCCC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h19-21,30H,8-18H2,1-7H3,(H,31,32)/t19-,20+,21?,29+/m0/s1

> <INCHI_KEY>
NJIUWSABAIXPGI-ZLLRIDPDSA-N

> <FORMULA>
C29H48O4

> <MOLECULAR_WEIGHT>
460.699

> <EXACT_MASS>
460.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.542432259132426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,10R)-13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltridecanoic acid

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
9.443442677000002

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802178810155162

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.999793180837479

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852614901836805

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
137.06539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-α-tocopherol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02311

> <NAME>
13'-carboxy-alpha-tocopherol

$$$$