Mrv1718004091814452D          

 32 33  0  0  0  0            999 V2000
   -5.0012    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 11 12  1  0  0  0  0
  5 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  1  0  0  0  0
  3  9  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02034

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CO)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3

> <INCHI_KEY>
URYLCCKXLNXSRS-UHFFFAOYSA-N

> <FORMULA>
C29H50O3

> <MOLECULAR_WEIGHT>
446.716

> <EXACT_MASS>
446.37599547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
57.001728431186024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(13-hydroxy-4,8,12-trimethyltridecyl)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
8.07

> <JCHEM_LOGP>
9.148992373333334

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.418322874869105

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.802178125613903

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7406898159721038

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
137.22580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(13-hydroxy-4,8,12-trimethyltridecyl)-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02034

> <NAME>
13'-hydroxychromanol

$$$$