TRT
  Mrv0541 02231215572D          

 25 25  0  0  0  0            999 V2000
   -7.1839    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    0.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    0.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02080

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOCCOCCOC1=CC=C(C=C1)C(C)(C)CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3

> <INCHI_KEY>
HEUDUECKTWTQQR-UHFFFAOYSA-N

> <FORMULA>
C21H36O4

> <MOLECULAR_WEIGHT>
352.5081

> <EXACT_MASS>
352.26135964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.4368055128679914e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.332845914297266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-4-(2,4,4-trimethylpentan-2-yl)benzene

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.695907842333332

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.636955910316358

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
102.5433

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02080

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03116

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene

$$$$