163
  Mrv1902 03271919412D          

 23 24  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 O   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
    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
    8.1960    1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  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 17  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 22  1  0  0  0  0
  2 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02323

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)/t11-,19+/m0/s1

> <INCHI_KEY>
QWPNLVBAEZJBMI-JEOXALJRSA-N

> <FORMULA>
C19H28O4

> <MOLECULAR_WEIGHT>
320.429

> <EXACT_MASS>
320.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.368795982169914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.312855164333332

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802178268699103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.295285814500001

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852614909520738

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
91.16019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-02 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>
DBMET02323

> <NAME>
alpha-caboxymethylbutylhydroxychromanol

$$$$