163
  Mrv1902 03271919432D          

 20 21  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 O   0  0  0  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
    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
    4.8719   -0.9812    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
    6.7672    1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  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 10  1  6  0  0  0
  1 12  1  0  0  0  0
  5  9  1  0  0  0  0
 11 12  2  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
  2 16  1  0  0  0  0
  8 20  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02324

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C)C2=C(CC[C@@](C)(CCC(O)=O)O2)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)/t16-/m0/s1

> <INCHI_KEY>
AXODOWFEFKOVSH-INIZCTEOSA-N

> <FORMULA>
C16H22O4

> <MOLECULAR_WEIGHT>
278.348

> <EXACT_MASS>
278.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.485048988140267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.880731555999999

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802233120877323

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.396047791361759

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852686936253606

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
77.3837

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 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>
DBMET02324

> <NAME>
alpha-carboxyethylhydroxychromanol

$$$$