Mrv1718004091814472D          

 33 34  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
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    0.7146   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307   -0.8248    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
    2.8580    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451   -0.4121    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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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
 28 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02035

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h19-21,30H,8-18H2,1-7H3,(H,31,32)

> <INCHI_KEY>
NJIUWSABAIXPGI-UHFFFAOYSA-N

> <FORMULA>
C29H48O4

> <MOLECULAR_WEIGHT>
460.699

> <EXACT_MASS>
460.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.86876165893753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)-2,6,10-trimethyltridecanoic acid

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
9.443442677000002

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802178810155162

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.999793180837479

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852614901836805

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
137.0654

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6,10-trimethyltridecanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02035

> <NAME>
13'-carboxychromanol

$$$$