119193
  -OEChem-10051722413D

 41 41  0     0  0  0  0  0  0999 V2000
    0.2793    0.0861    1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   -0.3625   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -0.4973   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.1635    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    0.1992    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.5821    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426   -0.4474   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -0.0100    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    1.1320    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    1.0141   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -1.3865   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -1.2685    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -0.2452   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5725    0.2348   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628    2.4784    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619    2.2344   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -2.7431   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -1.5444    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096   -0.5085   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    1.2058    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    0.2037    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130    1.2517   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    0.1921    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -0.6193   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904   -1.6082    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206   -1.5088   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256   -0.3926   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -2.1558    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3720   -0.2402   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5367    1.2934   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    0.1647    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    3.1416    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    2.4390    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    2.9264   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572    2.4324    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585    3.1413   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061    2.1015   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -3.5336    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828   -2.8149    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -2.9441   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029    0.4947   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12162

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ATMNQRRJNBCQJO-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCCCCCOC1=CC(C)=C(O)C(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3

> <INCHI_KEY>
ATMNQRRJNBCQJO-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.373719805892296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(hexyloxy)-2,3,6-trimethylphenol

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.265309741333333

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.754615823467843

> <JCHEM_PKA_STRONGEST_BASIC>
-4.823289025604564

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
72.7013

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hexyloxy)-2,3,6-trimethylphenol

> <JCHEM_VEBER_RULE>
1

$$$$