Mrv1718004091816192D          

 23 24  0  0  0  0            999 V2000
   -5.0016    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.8249    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
    0.7145   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.4124    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
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  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
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02039

> <DATABASE_NAME>
drugbank

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

> <INCHI_KEY>
QWPNLVBAEZJBMI-UHFFFAOYSA-N

> <FORMULA>
C19H28O4

> <MOLECULAR_WEIGHT>
320.429

> <EXACT_MASS>
320.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69714625771074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02039

> <NAME>
CMBHC

$$$$