163
  Mrv1902 03271919392D          

 25 26  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 O   0  0  0  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
    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
    5.1200   -2.3884    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
    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
    9.6251    1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  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 19  1  0  0  0  0
 12 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 24  1  0  0  0  0
  2 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02322

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-13(8-9-18(22)23)7-6-11-21(5)12-10-17-16(4)19(24)14(2)15(3)20(17)25-21/h13,24H,6-12H2,1-5H3,(H,22,23)/t13-,21+/m0/s1

> <INCHI_KEY>
RXYXCDMLSTZSRY-YEJXKQKISA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.483

> <EXACT_MASS>
348.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.547177892542635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
5.946025312333332

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802178432109999

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6508187327496415

> <JCHEM_PKA_STRONGEST_BASIC>
-4.85261490194988

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
100.33629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,8R)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-4,8-dimethylundecanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02322

> <NAME>
alpha-carboxydimethylhexylhydroxychromanol

$$$$